| Year |
Citation |
Score |
| 2020 |
Valiev RR, Nasibullin R, Cherepanov V, Baryshnikov G, Sundholm D, Ågren H, Minaev B, Kurtén T. First-principles calculations of anharmonic and deuteration effects on photophysical properties of polyacenes and porphyrinoids Physical Chemistry Chemical Physics. 22: 22314-22323. PMID 33020794 DOI: 10.1039/D0Cp03231J |
0.369 |
|
| 2020 |
Li D, Li X, Zhao T, Liu H, Jiang S, Zhang Q, Agren H, Chen G. Ultra-Efficient Singlet Oxygen Generation from Manganese Doped Cesium Lead Chloride Perovskite Quantum Dots. Acs Nano. PMID 32790335 DOI: 10.1021/Acsnano.0C04181 |
0.314 |
|
| 2020 |
Couto RC, Kjellsson L, Ågren H, Carravetta V, Sorensen SL, Kubin M, Bülow C, Timm M, Zamudio-Bayer V, von Issendorff B, Lau JT, Söderström J, Rubensson JE, Lindblad R. The carbon and oxygen K-edge NEXAFS spectra of CO. Physical Chemistry Chemical Physics : Pccp. PMID 32643725 DOI: 10.1039/D0Cp02207A |
0.339 |
|
| 2020 |
Zakomirnyi VI, Rasskazov IL, Sørensen LK, Carney PS, Rinkevicius Z, Ågren H. Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models. Physical Chemistry Chemical Physics : Pccp. 22: 13467-13473. PMID 32520027 DOI: 10.1039/D0Cp02248A |
0.331 |
|
| 2020 |
Lindblad R, Kjellsson L, Couto RC, Timm M, Bülow C, Zamudio-Bayer V, Lundberg M, von Issendorff B, Lau JT, Sorensen SL, Carravetta V, Ågren H, Rubensson JE. X-Ray Absorption Spectrum of the N_{2}^{+} Molecular Ion. Physical Review Letters. 124: 203001. PMID 32501042 DOI: 10.1103/Physrevlett.124.203001 |
0.342 |
|
| 2020 |
Wu H, Gu L, Baryshnikov GV, Wang H, Minaev BF, Agren H, Zhao Y. Molecular Phosphorescence in Polymer Matrix with Reversible Sensitivity. Acs Applied Materials & Interfaces. PMID 32272835 DOI: 10.1021/Acsami.0C04859 |
0.332 |
|
| 2020 |
Pittelkow M, Lousen B, Pedersen SK, Bols PS, Pedersen MR, Hansen KH, Hammerich O, Bondarchuk S, Minaev B, Baryshnikov GV, Ågren H. Compressing a non-planar aromatic heterocyclic [7]helicene to a planar hetero[8]circulene. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32052498 DOI: 10.1002/Chem.201905339 |
0.316 |
|
| 2020 |
Weng T, Baryshnikov G, Deng C, Li X, Wu B, Wu H, Ågren H, Zou Q, Zeng T, Zhu L. A Fluorescence-Phosphorescence-Phosphorescence Triple-Channel Emission Strategy for Full-Color Luminescence. Small (Weinheim An Der Bergstrasse, Germany). e1906475. PMID 31994360 DOI: 10.1002/Smll.201906475 |
0.304 |
|
| 2020 |
Zaleśny R, Alam MM, Day PN, Nguyen KA, Pachter R, Lim C, Prasad PN, Ågren H. Computational design of two-photon active organic molecules for infrared responsive materials Journal of Materials Chemistry C. 8: 9867-9873. DOI: 10.1039/D0Tc01807D |
0.344 |
|
| 2020 |
Karaush-Karmazin NN, Kuklin AV, Baryshnikov GV, Begunovich LV, Ågren H, Minaev BF. Structure, stability and electronic properties of one-dimensional tetrathia- and tetraselena[8]circulene-based materials: a comparative DFT study New Journal of Chemistry. 44: 6872-6882. DOI: 10.1039/D0Nj00676A |
0.313 |
|
| 2020 |
Gudeika D, Lee JH, Lee P, Chen C, Chiu T, Baryshnikov GV, Minaev BF, Ågren H, Volyniuk D, Bezvikonnyi O, Grazulevicius JV. Flexible diphenylsulfone versus rigid dibenzothiophene-dioxide as acceptor moieties in donor-acceptor-donor TADF emitters for highly efficient OLEDs Organic Electronics. 83: 105733. DOI: 10.1016/J.Orgel.2020.105733 |
0.313 |
|
| 2020 |
Ledwon P, Motyka R, Ivaniuk K, Pidluzhna A, Martyniuk N, Stakhira P, Baryshnikov GV, Minaev BF, Ågren H. The effect of molecular structure on the properties of quinoxaline-based molecules for OLED applications Dyes and Pigments. 173: 108008. DOI: 10.1016/J.Dyepig.2019.108008 |
0.303 |
|
| 2019 |
Fedorov AS, Krasnov PO, Visotin MA, Tomilin FN, Polyutov SP, Ågren H. Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory. Journal of Chemical Physics. 151: 244125. PMID 31893913 DOI: 10.1063/1.5131734 |
0.352 |
|
| 2019 |
Baryshnikov GV, Valiev RR, Li Q, Li C, Xie Y, Ågren H. Computational study of aromaticity, H NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives. Physical Chemistry Chemical Physics : Pccp. PMID 31701970 DOI: 10.1039/C9Cp04819G |
0.354 |
|
| 2019 |
Kuklin AV, Baryshnikov GV, Ågren H. Spontaneous Decomposition of Fluorinated Phosphorene and Its Stable Structure. The Journal of Physical Chemistry Letters. 7086-7092. PMID 31665886 DOI: 10.1021/Acs.Jpclett.9B02843 |
0.311 |
|
| 2019 |
Baryshnikov GV, Valiev RR, Kuklin AV, Sundholm D, Ågren H. Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling. The Journal of Physical Chemistry Letters. 6701-6705. PMID 31609631 DOI: 10.1021/Acs.Jpclett.9B02815 |
0.344 |
|
| 2019 |
Liu Q, Liu H, Li D, Qiao W, Chen G, Ågren H. Microlens array enhanced upconversion luminescence at low excitation irradiance. Nanoscale. PMID 31313798 DOI: 10.1039/C9Nr03105G |
0.304 |
|
| 2019 |
Vaz da Cruz V, Ignatova N, Couto RC, Fedotov DA, Rehn DR, Savchenko V, Norman P, Ågren H, Polyutov S, Niskanen J, Eckert S, Jay RM, Fondell M, Schmitt T, Pietzsch A, et al. Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol. The Journal of Chemical Physics. 150: 234301. PMID 31228920 DOI: 10.1063/1.5092174 |
0.323 |
|
| 2019 |
Baryshnikov GV, Valiev RR, Cherepanov VN, Karaush-Karmazin NN, Minaeva VA, Minaev BF, Ågren H. Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family. Physical Chemistry Chemical Physics : Pccp. PMID 31012469 DOI: 10.1039/C9Cp01608B |
0.351 |
|
| 2019 |
Carravetta V, Gomes AHA, Monti S, Mocellin A, Marinho RRT, Bjorneholm O, Agren H, de Brito AN. pH-Dependent X-ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution. The Journal of Physical Chemistry. B. PMID 30964991 DOI: 10.1021/Acs.Jpcb.9B00866 |
0.325 |
|
| 2019 |
Bergstrand J, Liu Q, Huang B, Peng X, Würth C, Resch-Genger U, Zhan Q, Widengren J, Ågren H, Liu H. On the decay time of upconversion luminescence. Nanoscale. PMID 30839016 DOI: 10.1039/C8Nr10332A |
0.325 |
|
| 2019 |
Céolin D, Liu JC, Vaz da Cruz V, Ågren H, Journel L, Guillemin R, Marchenko T, Kushawaha RK, Piancastelli MN, Püttner R, Simon M, Gel'mukhanov F. Recoil-induced ultrafast molecular rotation probed by dynamical rotational Doppler effect. Proceedings of the National Academy of Sciences of the United States of America. PMID 30733297 DOI: 10.1073/Pnas.1807812116 |
0.331 |
|
| 2019 |
Lao X, Li X, Ågren H, Chen G. Highly Controllable Synthesis and DFT Calculations of Double/Triple-Halide CsPbX₃ (X = Cl, Br, I) Perovskite Quantum Dots: Application to Light-Emitting Diodes. Nanomaterials (Basel, Switzerland). 9. PMID 30704092 DOI: 10.3390/Nano9020172 |
0.331 |
|
| 2019 |
Ågren H, Harczuk I, Vahtras O. Decomposition of molecular properties. Physical Chemistry Chemical Physics : Pccp. 21: 2251-2270. PMID 30663732 DOI: 10.1039/C8Cp04340J |
0.336 |
|
| 2019 |
Li X, Duan S, Liu H, Chen G, Luo Y, Ågren H. On the Mechanism for the Extremely Efficient Sensitization of Yb3+ Luminescence in CsPbCl3 Nanocrystals. The Journal of Physical Chemistry Letters. PMID 30642182 DOI: 10.1021/Acs.Jpclett.8B03406 |
0.406 |
|
| 2019 |
Bjorneholm O, Bassler M, Ausmees A, Hjelte I, Feifel R, Wang H, Miron C, Piancastelli MN, Svensson S, Sorensen SL, Gel'mukhanov F, Agren H. Doppler splitting of In-flight auger decay of dissociating oxygen molecules: the localization of delocalized core holes Physical Review Letters. 84: 2826-9. PMID 11018952 DOI: 10.1103/Physrevlett.84.2826 |
0.3 |
|
| 2019 |
Skytt P, Glans P, Guo J, Gunnelin K, Såthe C, Nordgren J, Gel'mukhanov FK, Cesar A, Ågren H. Quenching of Symmetry Breaking in Resonant Inelastic X-Ray Scattering by Detuned Excitation. Physical Review Letters. 77: 5035-5038. PMID 10062698 DOI: 10.1103/Physrevlett.77.5035 |
0.312 |
|
| 2019 |
Kuklin AV, Ågren H. Quasiparticle electronic structure and optical spectra of single-layer and bilayer PdSe 2 : Proximity and defect-induced band gap renormalization Physical Review B. 99: 245114. DOI: 10.1103/Physrevb.99.245114 |
0.339 |
|
| 2019 |
Gusev A, Braga E, Zamnius E, Kiskin M, Kryukova M, Baryshnikova A, Minaev BF, Baryshnikov GV, Ågren H, Linert W. Structure and excitation-dependent emission of novel zinc complexes with pyridyltriazoles Rsc Advances. 9: 22143-22152. DOI: 10.1039/C9Ra02491C |
0.326 |
|
| 2019 |
Zakomirnyi VI, Rinkevicius Z, Baryshnikov GV, Sørensen LK, Ågren H. Extended Discrete Interaction Model: Plasmonic Excitations of Silver Nanoparticles Journal of Physical Chemistry C. 123: 28867-28880. DOI: 10.1021/Acs.Jpcc.9B07410 |
0.322 |
|
| 2019 |
Gusev AN, Kiskin MA, Braga EV, Chapran M, Wiosna-Salyga G, Baryshnikov GV, Minaeva VA, Minaev BF, Ivaniuk K, Stakhira P, Ågren H, Linert W. Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications Journal of Physical Chemistry C. 123: 11850-11859. DOI: 10.1021/Acs.Jpcc.9B02171 |
0.307 |
|
| 2018 |
Karaush NN, Minaeva VA, Baryshnikov GV, Minaev BF, Ågren H. Identification of tautomeric intermediates of a novel thiazolylazonaphthol dye - A density functional theory study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 203: 324-332. PMID 29879648 DOI: 10.1016/J.Saa.2018.05.096 |
0.405 |
|
| 2018 |
Kuklin AV, Baryshnikov GV, Minaev BF, Ignatova N, Ågren H. Strong Topological States and High Charge Carrier Mobility in Tetraoxa[8]circulene Nanosheets Journal of Physical Chemistry C. 122: 22216-22222. DOI: 10.1021/Acs.Jpcc.8B08596 |
0.31 |
|
| 2018 |
Zhou Y, Baryshnikov G, Li X, Zhu M, Ågren H, Zhu L. Anti-Kasha’s Rule Emissive Switching Induced by Intermolecular H-Bonding Chemistry of Materials. 30: 8008-8016. DOI: 10.1021/Acs.Chemmater.8B03699 |
0.303 |
|
| 2018 |
Baryshnikov GV, Valiev RR, Minaev BF, Ågren H. Optical tuning of tetrabenzo[8]circulene derivatives through pseudorotational conformational isomerization Dyes and Pigments. 151: 372-379. DOI: 10.1016/J.Dyepig.2018.01.013 |
0.346 |
|
| 2018 |
Baryshnikov GV, Sunchugashev DA, Valiev RR, Minaev BF, Ågren H. Vibronic absorption spectra of the angular fused bisindolo- and biscarbazoloanthracene blue fluorophores for OLED applications Chemical Physics. 513: 105-111. DOI: 10.1016/J.Chemphys.2018.07.023 |
0.346 |
|
| 2017 |
Huang K, Liu H, Kraft M, Shikha S, Zheng X, Ågren H, Würth C, Resch-Genger U, Zhang Y. A protected excitation-energy reservoir for efficient upconversion luminescence. Nanoscale. PMID 29210408 DOI: 10.1039/C7Nr06900F |
0.306 |
|
| 2017 |
Bednarska J, Zaleśny R, Tian G, Murugan NA, Ågren H, Bartkowiak W. Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones. Molecules (Basel, Switzerland). 22. PMID 28973973 DOI: 10.3390/Molecules22101643 |
0.357 |
|
| 2017 |
Harczuk I, Nagy B, Jensen F, Vahtras O, Ågren H. Local decomposition of imaginary polarizabilities and dispersion coefficients. Physical Chemistry Chemical Physics : Pccp. PMID 28726873 DOI: 10.1039/C7Cp02399E |
0.359 |
|
| 2017 |
Céolin D, Rueff JP, Zimin A, Morin P, Kimberg V, Polyutov S, Ågren H, Gel'mukhanov F. Far-Zone Resonant Energy Transfer in X-ray Photoemission as a Structure Determination Tool. The Journal of Physical Chemistry Letters. 2730-2734. PMID 28562043 DOI: 10.1021/Acs.Jpclett.7B00835 |
0.327 |
|
| 2017 |
Löytynoja T, Harczuk I, Jänkälä K, Vahtras O, Ågren H. Quantum-classical calculations of X-ray photoelectron spectra of polymers-Polymethyl methacrylate revisited. The Journal of Chemical Physics. 146: 124902. PMID 28388163 DOI: 10.1063/1.4978941 |
0.342 |
|
| 2017 |
Baryshnikov G, Minaev B, Ågren H. Theory and Calculation of the Phosphorescence Phenomenon. Chemical Reviews. PMID 28388041 DOI: 10.1021/Acs.Chemrev.7B00060 |
0.34 |
|
| 2017 |
Vaz da Cruz V, Ertan E, Couto RC, Eckert S, Fondell M, Dantz M, Kennedy B, Schmitt T, Pietzsch A, Guimarães FF, Ågren H, Gel'mukhanov F, Odelius M, Föhlisch A, Kimberg V. A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering. Physical Chemistry Chemical Physics : Pccp. PMID 28352891 DOI: 10.1039/C7Cp01215B |
0.384 |
|
| 2017 |
Ignatova N, Cruz VV, Couto RC, Ertan E, Zimin A, Guimarães FF, Polyutov S, Ågren H, Kimberg V, Odelius M, Gel'mukhanov F. Gradual collapse of nuclear wave functions regulated by frequency tuned X-ray scattering. Scientific Reports. 7: 43891. PMID 28266586 DOI: 10.1038/Srep43891 |
0.347 |
|
| 2017 |
Baryshnikov GV, Bondarchuk SV, Minaeva VA, Ågren H, Minaev BF. Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study. Journal of Molecular Modeling. 23: 55. PMID 28161782 DOI: 10.1007/S00894-017-3234-Y |
0.397 |
|
| 2017 |
Couto RC, Cruz VV, Ertan E, Eckert S, Fondell M, Dantz M, Kennedy B, Schmitt T, Pietzsch A, Guimarães FF, Ågren H, Gel'mukhanov F, Odelius M, Kimberg V, Föhlisch A. Selective gating to vibrational modes through resonant X-ray scattering. Nature Communications. 8: 14165. PMID 28106058 DOI: 10.1038/Ncomms14165 |
0.34 |
|
| 2017 |
Liu H, Jayakumar MK, Huang K, Wang Z, Zheng X, Ågren H, Zhang Y. Phase angle encoded upconversion luminescent nanocrystals for multiplexing applications. Nanoscale. PMID 28084478 DOI: 10.1039/C6Nr09349C |
0.318 |
|
| 2017 |
Wu H, Zhao P, Li X, Chen W, Ågren H, Zhang Q, Zhu L. Tuning for Visible Fluorescence and Near-Infrared Phosphorescence on a Unimolecular Mechanically-Sensitive Platform via Adjustable CH-π Interaction. Acs Applied Materials & Interfaces. PMID 28073247 DOI: 10.1021/Acsami.6B15939 |
0.329 |
|
| 2017 |
Ignatova N, da Cruz VV, Couto RC, Ertan E, Odelius M, Ågren H, Guimarães FF, Zimin A, Polyutov SP, Gel'mukhanov F, Kimberg V. Infrared-pump–x-ray-probe spectroscopy of vibrationally excited molecules Physical Review A. 95. DOI: 10.1103/Physreva.95.042502 |
0.354 |
|
| 2017 |
Monti S, Barcaro G, Sementa L, Carravetta V, Ågren H. Characterization of the adsorption dynamics of trisodium citrate on gold in water solution Rsc Advances. 7: 49655-49663. DOI: 10.1039/C7Ra10759E |
0.311 |
|
| 2016 |
Wu H, Zhou Y, Yin L, Hang C, Li X, Ågren H, Yi T, Zhang Q, Zhu L. Helical Self-Assembly Induced Singlet-Triplet Emissive Switching in a Mechanically-Sensitive System. Journal of the American Chemical Society. PMID 28027639 DOI: 10.1021/Jacs.6B10550 |
0.35 |
|
| 2016 |
Gerasimov VS, Ershov AE, Gavrilyuk AP, Karpov SV, Ågren H, Polyutov SP. Suppression of surface plasmon resonance in Au nanoparticles upon transition to the liquid state. Optics Express. 24: 26851-26856. PMID 27857413 DOI: 10.1364/Oe.24.026851 |
0.313 |
|
| 2016 |
Baryshnikov GV, Valiev RR, Karaush NN, Minaeva VA, Sinelnikov AN, Pedersen SK, Pittelkow M, Minaev BF, Ågren H. Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters. Physical Chemistry Chemical Physics : Pccp. 18: 28040-28051. PMID 27711404 DOI: 10.1039/C6Cp03060B |
0.385 |
|
| 2016 |
Monti S, Carravetta V, Ågren H. Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution. Small (Weinheim An Der Bergstrasse, Germany). PMID 27671233 DOI: 10.1002/Smll.201602275 |
0.329 |
|
| 2016 |
Zhang QW, Li D, Li X, White PB, Mecinovic J, Ma X, Ågren H, Nolte RJ, Tian H. Multicolor Photoluminescence Including White-Light Emission by a Single Host-Guest Complex. Journal of the American Chemical Society. PMID 27652689 DOI: 10.1021/Jacs.6B04776 |
0.31 |
|
| 2016 |
Bednarska J, Zaleśny R, Arul Murugan N, Bartkowiak W, Ågren H, Odelius M. Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption. The Journal of Physical Chemistry. B. 120: 9067-75. PMID 27494451 DOI: 10.1021/Acs.Jpcb.6B04949 |
0.385 |
|
| 2016 |
Löytynoja T, Li X, Jänkälä K, Rinkevicius Z, Ågren H. Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface. The Journal of Chemical Physics. 145: 024703. PMID 27421423 DOI: 10.1063/1.4956449 |
0.327 |
|
| 2016 |
Monti S, Carravetta V, Ågren H. Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations. Nanoscale. 8: 12929-38. PMID 27305447 DOI: 10.1039/C6Nr03181A |
0.3 |
|
| 2016 |
Li X, Carravetta V, Li C, Monti S, Rinkevicius Z, Ågren H. Optical Properties of Gold Nano-Clusters Functionalized with a Small Organic Compound: Modelling by an Integrated Quantum-Classical Approach. Journal of Chemical Theory and Computation. PMID 27224666 DOI: 10.1021/Acs.Jctc.6B00283 |
0.344 |
|
| 2016 |
Harczuk I, Vahtras O, Ågren H. First Hyperpolarizability of Collagen Using the Point Dipole Approximation. The Journal of Physical Chemistry Letters. 7: 2132-8. PMID 27203480 DOI: 10.1021/Acs.Jpclett.6B00721 |
0.31 |
|
| 2016 |
Fahleson T, Ågren H, Norman P. A Polarization Propagator for Nonlinear X-ray Spectroscopies. The Journal of Physical Chemistry Letters. 7: 1991-5. PMID 27159130 DOI: 10.1021/Acs.Jpclett.6B00750 |
0.362 |
|
| 2016 |
Rinkevicius Z, Sandberg JA, Li X, Linares M, Norman P, Ågren H. Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments. Journal of Chemical Theory and Computation. PMID 27136079 DOI: 10.1021/Acs.Jctc.6B00255 |
0.348 |
|
| 2016 |
Harczuk I, Vahtras O, Ågren H. Modeling Rayleigh Scattering of Aerosol Particles. The Journal of Physical Chemistry. B. 120: 4296-301. PMID 27097131 DOI: 10.1021/Acs.Jpcb.6B02278 |
0.304 |
|
| 2016 |
Harczuk I, Vahtras O, Ågren H. Hyperpolarizabilities of extended molecular mechanical systems. Physical Chemistry Chemical Physics : Pccp. 18: 8710-22. PMID 26954519 DOI: 10.1039/C5Cp06688C |
0.329 |
|
| 2016 |
Couto RC, Guarise M, Nicolaou A, Jaouen N, Chiuzbăian GS, Lüning J, Ekholm V, Rubensson JE, Såthe C, Hennies F, Kimberg V, Guimarães FF, Agren H, Gel'mukhanov F, Journel L, et al. Anomalously strong two-electron one-photon X-ray decay transitions in CO caused by avoided crossing. Scientific Reports. 6: 20947. PMID 26860458 DOI: 10.1038/Srep20947 |
0.408 |
|
| 2016 |
Zaleśny R, Murugan NA, Tian G, Medved' M, Ågren H. First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex. The Journal of Physical Chemistry. B. 120: 2323-32. PMID 26840541 DOI: 10.1021/Acs.Jpcb.5B09726 |
0.399 |
|
| 2016 |
Monti S, Carravetta V, Ågren H. Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics. The Journal of Physical Chemistry Letters. 7: 272-6. PMID 26731127 DOI: 10.1021/Acs.Jpclett.5B02769 |
0.335 |
|
| 2016 |
Zagorodskikh S, Vapa M, Vahtras O, Zhaunerchyk V, Mucke M, Eland JH, Squibb RJ, Linusson P, Jänkälä K, Ågren H, Feifel R. An experimental and theoretical study of core-valence double ionisation of acetaldehyde (ethanal). Physical Chemistry Chemical Physics : Pccp. 18: 2535-47. PMID 26700657 DOI: 10.1039/C5Cp05758B |
0.388 |
|
| 2016 |
Jena NK, Lyne ÅL, Arul Murugan N, Ågren H, Birgisson B. Atomic level simulations of the interaction of asphaltene with quartz surfaces: role of chemical modifications and aqueous environment Materials and Structures. 50. DOI: 10.1617/S11527-016-0880-Y |
0.302 |
|
| 2016 |
Couto RC, Guarise M, Nicolaou A, Jaouen N, Chiuzbăian GS, Lüning J, Ekholm V, Rubensson J, Såthe C, Hennies F, Guimarães FF, Ågren H, Gel'mukhanov F, Journel L, Simon M, et al. Coupled electron-nuclear dynamics in resonant1σ→2πx-ray Raman scattering of CO molecules Physical Review A. 93. DOI: 10.1103/Physreva.93.032510 |
0.394 |
|
| 2016 |
Valiev RR, Eland JHD, Feifel R, Ågren H. Optimization of core–valence states of molecules Molecular Physics. 115: 252-259. DOI: 10.1080/00268976.2016.1266054 |
0.368 |
|
| 2016 |
Li C, Monti S, Li X, Rinkevicius Z, Ågren H, Carravetta V. Theoretical study of para-nitro-aniline adsorption on the Au(111) surface Surface Science. 649: 124-132. DOI: 10.1016/J.Susc.2016.01.008 |
0.361 |
|
| 2016 |
Li X, Li W, Ågren H, Tian H, Zhu W. Theoretical insight into the enhanced hindrance, thermal stability and optical properties of diarylethene with a benzobis(thiadiazole) bridge and benzothiophene rings Dyes and Pigments. 125: 348-355. DOI: 10.1016/J.Dyepig.2015.10.041 |
0.322 |
|
| 2016 |
Baryshnikov GV, Minaev BF, Baryshnikova AA, Ågren H. Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands Chemical Physics Letters. 661: 48-52. DOI: 10.1016/J.Cplett.2016.08.054 |
0.318 |
|
| 2015 |
Nakagawa S, Mark P, Ågren H. Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force Fields. Journal of Chemical Theory and Computation. 3: 1947-59. PMID 26636195 DOI: 10.1021/Ct700132W |
0.315 |
|
| 2015 |
Rudberg E, Sałek P, Rinkevicius Z, Ågren H. Heisenberg Exchange in Dinuclear Manganese Complexes: A Density Functional Theory Study. Journal of Chemical Theory and Computation. 2: 981-9. PMID 26633057 DOI: 10.1021/Ct050325B |
0.309 |
|
| 2015 |
Tang Y, Wang Y, Li X, Ågren H, Zhu WH, Xie Y. Porphyrins containing a triphenylamine donor and up to eight alkoxy chains for dye-sensitized solar cells: a high efficiency of 10.9. Acs Applied Materials & Interfaces. PMID 26606858 DOI: 10.1021/Acsami.5B10624 |
0.306 |
|
| 2015 |
Harczuk I, Murugan NA, Vahtras O, Ågren H. Studies of pH-Sensitive Optical Properties of the deGFP1 Green Fluorescent Protein Using a Unique Polarizable Force Field. Journal of Chemical Theory and Computation. 10: 3492-502. PMID 26588314 DOI: 10.1021/Ct5001318 |
0.347 |
|
| 2015 |
List NH, Zaleśny R, Murugan NA, Kongsted J, Bartkowiak W, Ågren H. Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations. Journal of Chemical Theory and Computation. 11: 4182-4188. PMID 26575913 DOI: 10.1021/Acs.Jctc.5B00538 |
0.356 |
|
| 2015 |
Chen G, Damasco JA, Qiu H, Shao W, Ohulchanskyy TY, Valiev RR, Wu X, Han G, Wang Y, Yang C, Ågren H, Prasad PN. Energy Cascaded Upconversion in an Organic Dye-Sensitized Core/Shell Fluoride Nanocrystal. Nano Letters. PMID 26487489 DOI: 10.1021/Acs.Nanolett.5B02830 |
0.31 |
|
| 2015 |
Li X, Zou Q, Ågren H. Photochromic Diarylethenes with Heterocyclic Aromatic Rings: Correlation between Thermal Bistability and Geometrical Characters of Transition States. The Journal of Physical Chemistry. A. 119: 9140-7. PMID 26267793 DOI: 10.1021/Acs.Jpca.5B04268 |
0.343 |
|
| 2015 |
da Silva ÁM, Mocellin A, Monti S, Li C, Marinho RR, Medina A, Agren H, Carravetta V, de Brito AN. Surface-Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations. The Journal of Physical Chemistry Letters. 6: 807-11. PMID 26262656 DOI: 10.1021/Acs.Jpclett.5B00131 |
0.3 |
|
| 2015 |
Zale?ny R, Tian G, Hättig C, Bartkowiak W, Ågren H. Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline. Journal of Computational Chemistry. 36: 1124-31. PMID 25828457 DOI: 10.1002/Jcc.23903 |
0.418 |
|
| 2015 |
Harczuk I, Vahtras O, Ågren H. Frequency-dependent force fields for QMMM calculations. Physical Chemistry Chemical Physics : Pccp. 17: 7800-12. PMID 25714984 DOI: 10.1039/C4Cp05411C |
0.314 |
|
| 2015 |
Zhang X, Mao J, Wang D, Li X, Yang J, Shen Z, Wu W, Li J, Ågren H, Hua J. Comparative study on pyrido[3,4-b]pyrazine-based sensitizers by tuning bulky donors for dye-sensitized solar cells. Acs Applied Materials & Interfaces. 7: 2760-71. PMID 25580622 DOI: 10.1021/Am507824H |
0.318 |
|
| 2015 |
Matczyszyn K, Olesiak-Banska J, Nakatani K, Yu P, Murugan NA, Zale?ny R, Roztoczy?ska A, Bednarska J, Bartkowiak W, Kongsted J, Ågren H, Samo? M. One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies. The Journal of Physical Chemistry. B. 119: 1515-22. PMID 25531561 DOI: 10.1021/Jp5071715 |
0.334 |
|
| 2015 |
Zale?ny R, Murugan NA, Gel'mukhanov F, Rinkevicius Z, O?mia?owski B, Bartkowiak W, Ågren H. Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates. The Journal of Physical Chemistry. A. 119: 5145-52. PMID 25418554 DOI: 10.1021/Jp5094417 |
0.342 |
|
| 2015 |
Chen G, Ågren H, Ohulchanskyy TY, Prasad PN. Light upconverting core-shell nanostructures: nanophotonic control for emerging applications. Chemical Society Reviews. 44: 1680-713. PMID 25335878 DOI: 10.1039/C4Cs00170B |
0.334 |
|
| 2015 |
Liu XJ, Miao Q, Gel'Mukhanov F, Patanen M, Travnikova O, Nicolas C, Ågren H, Ueda K, Miron C. Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level Nature Photonics. 9: 120-125. DOI: 10.1038/Nphoton.2014.289 |
0.316 |
|
| 2015 |
Monti S, Li C, Ågren H, Carravetta V. Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations The Journal of Physical Chemistry C. 119: 6703-6712. DOI: 10.1021/Acs.Jpcc.5B00932 |
0.322 |
|
| 2015 |
Karaush NN, Valiev RR, Baryshnikov GV, Minaev BF, Ågren H. DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck–Condon and Herzberg–Teller approaches including Duschinsky effect Chemical Physics. 459: 65-71. DOI: 10.1016/J.Chemphys.2015.08.003 |
0.364 |
|
| 2014 |
Murugan NA, Schrader S, Ågren H. Role of Protonation State and Solvation on the pH Dependent Optical Properties of Bromocresol Green. Journal of Chemical Theory and Computation. 10: 3958-68. PMID 26588539 DOI: 10.1021/Ct500375X |
0.327 |
|
| 2014 |
Li X, Rinkevicius Z, Ågren H. Two-Photon Absorption of Metal-Assisted Chromophores. Journal of Chemical Theory and Computation. 10: 5630-9. PMID 26583246 DOI: 10.1021/Ct500579N |
0.319 |
|
| 2014 |
Rinkevicius Z, Li X, Sandberg JA, Mikkelsen KV, Ågren H. A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments. Journal of Chemical Theory and Computation. 10: 989-1003. PMID 26580178 DOI: 10.1021/Ct400897S |
0.347 |
|
| 2014 |
Murugan NA, Zaleśny R, Kongsted J, Ågren H. Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing. Journal of Chemical Theory and Computation. 10: 778-88. PMID 26580052 DOI: 10.1021/Ct400924U |
0.312 |
|
| 2014 |
Löytynoja T, Niskanen J, Jänkälä K, Vahtras O, Rinkevicius Z, Ågren H. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions. The Journal of Physical Chemistry. B. 118: 13217-25. PMID 25340948 DOI: 10.1021/Jp506410W |
0.333 |
|
| 2014 |
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.765 |
|
| 2014 |
Li H, Li X, Cao ZQ, Qu DH, Ågren H, Tian H. A switchable bis-branched [1]rotaxane featuring dual-mode molecular motions and tunable molecular aggregation. Acs Applied Materials & Interfaces. 6: 18921-9. PMID 25302680 DOI: 10.1021/Am506283G |
0.316 |
|
| 2014 |
Wu Z, Li X, Li J, Hua J, Agren H, Tian H. Influence of the auxiliary acceptor on the absorption response and photovoltaic performance of dye-sensitized solar cells. Chemistry, An Asian Journal. 9: 3549-57. PMID 25224656 DOI: 10.1002/Asia.201402608 |
0.307 |
|
| 2014 |
Sun X, Ågren H, Tu Y. Functional water molecules in rhodopsin activation. The Journal of Physical Chemistry. B. 118: 10863-73. PMID 25166739 DOI: 10.1021/Jp505180T |
0.304 |
|
| 2014 |
Li C, Monti S, Agren H, Carravetta V. Cysteine on TiO2(110): a theoretical study by reactive dynamics and photoemission spectra simulation. Langmuir : the Acs Journal of Surfaces and Colloids. 30: 8819-28. PMID 25020148 DOI: 10.1021/La5014973 |
0.317 |
|
| 2014 |
Miron C, Miao Q, Nicolas C, Bozek JD, Andra?oj? W, Patanen M, Simões G, Travnikova O, Ågren H, Gel'mukhanov F. Site-selective photoemission from delocalized valence shells induced by molecular rotation. Nature Communications. 5: 3816. PMID 24809410 DOI: 10.1038/Ncomms4816 |
0.375 |
|
| 2014 |
Rinkevicius Z, Li X, Sandberg JA, Ågren H. Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory. Physical Chemistry Chemical Physics : Pccp. 16: 8981-9. PMID 24695833 DOI: 10.1039/C4Cp00992D |
0.381 |
|
| 2014 |
Vivas MG, Silva DL, Malinge J, Boujtita M, Zaleśny R, Bartkowiak W, Ågren H, Canuto S, De Boni L, Ishow E, Mendonca CR. Molecular structure-optical property relationships for a series of non-centrosymmetric two-photon absorbing push-pull triarylamine molecules. Scientific Reports. 4: 4447. PMID 24658327 DOI: 10.1038/Srep04447 |
0.365 |
|
| 2014 |
Hede T, Murugan NA, Kongsted J, Leck C, Ågren H. Simulations of light absorption of carbon particles in nanoaerosol clusters. The Journal of Physical Chemistry. A. 118: 1879-86. PMID 24547982 DOI: 10.1021/Jp412384J |
0.321 |
|
| 2014 |
Silva DL, Murugan NA, Kongsted J, Ã…gren H, Canuto S. Self-aggregation and optical absorption of stilbazolium merocyanine in chloroform. The Journal of Physical Chemistry. B. 118: 1715-25. PMID 24467553 DOI: 10.1021/Jp411178H |
0.365 |
|
| 2014 |
Li X, Rinkevicius Z, Ågren H. Electronic Circular Dichroism of Surface-Adsorbed Molecules by Means of Quantum Mechanics Capacitance Molecular Mechanics The Journal of Physical Chemistry C. 118: 5833-5840. DOI: 10.1021/Jp412030T |
0.334 |
|
| 2013 |
Murugan NA, Kongsted J, Ågren H. pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe. Journal of Chemical Theory and Computation. 9: 3660-9. PMID 26584119 DOI: 10.1021/Ct400357T |
0.311 |
|
| 2013 |
Zaleśny R, Góra RW, Kozłowska J, Luis JM, Ågren H, Bartkowiak W. Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene. Journal of Chemical Theory and Computation. 9: 3463-72. PMID 26584102 DOI: 10.1021/Ct400410M |
0.321 |
|
| 2013 |
Wielgus M, Zaleśny R, Murugan NA, Kongsted J, Ågren H, Samoc M, Bartkowiak W. Two-photon solvatochromism II: Experimental and theoretical study of solvent effects on the two-photon absorption spectrum of reichardt's dye Chemphyschem. 14: 3731-3739. PMID 24106066 DOI: 10.1002/Cphc.201300695 |
0.328 |
|
| 2013 |
Olesiak-Banska J, Matczyszyn K, Zaleśny R, Murugan NA, Kongsted J, Ågren H, Bartkowiak W, Samoc M. Revealing spectral features in two-photon absorption spectrum of hoechst 33342: A combined experimental and quantum-chemical study Journal of Physical Chemistry B. 117: 12013-12019. PMID 24016295 DOI: 10.1021/Jp407144K |
0.321 |
|
| 2013 |
Carravetta V, Ågren H. Symmetry breaking and hole localization in multiple core electron ionization. The Journal of Physical Chemistry. A. 117: 6798-802. PMID 23859627 DOI: 10.1021/Jp406602Y |
0.322 |
|
| 2013 |
Carravetta V, Monti S, Li C, Ågren H. Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110). Langmuir : the Acs Journal of Surfaces and Colloids. 29: 10194-204. PMID 23855985 DOI: 10.1021/La401746D |
0.344 |
|
| 2013 |
Mitev PD, Bopp PA, Petreska J, Coutinho K, Ågren H, Pejov L, Hermansson K. Different structures give similar vibrational spectra: the case of OH- in aqueous solution. The Journal of Chemical Physics. 138: 064503. PMID 23425475 DOI: 10.1063/1.4775589 |
0.326 |
|
| 2013 |
Chen X, Rinkevicius Z, Ruud K, Ågren H. Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic π radicals. The Journal of Chemical Physics. 138: 054310. PMID 23406122 DOI: 10.1063/1.4789769 |
0.664 |
|
| 2013 |
Aidas K, Olsen JM, Kongsted J, Ågren H. Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics. The Journal of Physical Chemistry. B. 117: 2069-80. PMID 23356863 DOI: 10.1021/Jp311863X |
0.332 |
|
| 2013 |
Aidas K, Ågren H, Kongsted J, Laaksonen A, Mocci F. A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 15: 1621-31. PMID 23247548 DOI: 10.1039/C2Cp41993A |
0.326 |
|
| 2013 |
Rizzo A, Ågren H. Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids Physical Chemistry Chemical Physics. 15: 1198-1207. PMID 23223557 DOI: 10.1039/C2Cp42792C |
0.369 |
|
| 2013 |
Niskanen J, Murugan NA, Rinkevicius Z, Vahtras O, Li C, Monti S, Carravetta V, Ågren H. Hybrid density functional–molecular mechanics calculations for core-electron binding energies of glycine in water solution Physical Chemistry Chemical Physics. 15: 244-254. PMID 23160171 DOI: 10.1039/C2Cp43264A |
0.36 |
|
| 2013 |
Oprea CI, Panait P, Minaev BF, Ågren H, Cimpoesu F, Ferbinteanu M, Gîrţu MA. Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes Molecular Physics. 111: 1526-1538. DOI: 10.1080/00268976.2013.777811 |
0.305 |
|
| 2013 |
Justino LLG, Luísa Ramos M, Abreu PE, Charas A, Morgado J, Scherf U, Minaev BF, Ågren H, Burrows HD. Structural and electronic properties of poly(9,9-dialkylfluorene)-based alternating copolymers in solution: An NMR spectroscopy and density functional theory study Journal of Physical Chemistry C. 117: 17969-17982. DOI: 10.1021/Jp4062576 |
0.369 |
|
| 2013 |
Perumal S, Minaev B, Ågren H. Triplet State Phosphorescence in Tris(8-hydroxyquinoline) Aluminum Light Emitting Diode Materials The Journal of Physical Chemistry C. 117: 3446-3455. DOI: 10.1021/Jp309982U |
0.38 |
|
| 2013 |
Zakrzewska A, Zaleśny R, Kolehmainen E, Ośmiałowski B, Jędrzejewska B, Ågren H, Pietrzak M. Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study Dyes and Pigments. 99: 957-965. DOI: 10.1016/J.Dyepig.2013.08.002 |
0.369 |
|
| 2013 |
Mohammed A, Hu W, Andersson PO, Lundquist M, Landström L, Luo Y, Ågren H. Cluster approximations of chemically enhanced molecule-surface Raman spectra: The case of trans-1,2-bis (4-pyridyl) ethylene (BPE) on gold Chemical Physics Letters. 581: 70-73. DOI: 10.1016/J.Cplett.2013.07.005 |
0.404 |
|
| 2013 |
Minaev BF, Murugan NA, Ågren H. Dioxygen spectra and bioactivation International Journal of Quantum Chemistry. 113: 1847-1867. DOI: 10.1002/Qua.24390 |
0.327 |
|
| 2012 |
Miao Q, Liu JC, Ågren H, Rubensson JE, Gel'mukhanov F. Dissociative x-ray lasing. Physical Review Letters. 109: 233905. PMID 23368206 DOI: 10.1103/Physrevlett.109.233905 |
0.3 |
|
| 2012 |
Selvaraj AR, Murugan NA, Ågren H. Solvent polarity-induced conformational unlocking of asparagine. The Journal of Physical Chemistry. A. 116: 11702-8. PMID 23110399 DOI: 10.1021/Jp307715N |
0.313 |
|
| 2012 |
Silva DL, Murugan NA, Kongsted J, Rinkevicius Z, Canuto S, Ågren H. The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution. The Journal of Physical Chemistry. B. 116: 8169-81. PMID 22694126 DOI: 10.1021/Jp3032034 |
0.405 |
|
| 2012 |
Hua W, Ai YJ, Gao B, Li H, Ågren H, Luo Y. X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study. Physical Chemistry Chemical Physics : Pccp. 14: 9666-75. PMID 22684434 DOI: 10.1039/C2Cp40732A |
0.537 |
|
| 2012 |
Chen G, Ohulchanskyy TY, Liu S, Law WC, Wu F, Swihart MT, Agren H, Prasad PN. Core/shell NaGdF4:Nd(3+)/NaGdF4 nanocrystals with efficient near-infrared to near-infrared downconversion photoluminescence for bioimaging applications. Acs Nano. 6: 2969-77. PMID 22401578 DOI: 10.1021/Nn2042362 |
0.306 |
|
| 2012 |
Selvaraj S, Murugan NA, Agren H. Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: insight from integrated hybrid quantum-classical calculations. Physical Chemistry Chemical Physics : Pccp. 14: 2339-45. PMID 22241069 DOI: 10.1039/C2Cp23238C |
0.316 |
|
| 2012 |
Murugan NA, Kongsted J, Rinkevicius Z, Ågren H. Color modeling of protein optical probes. Physical Chemistry Chemical Physics : Pccp. 14: 1107-12. PMID 22134524 DOI: 10.1039/C1Cp23060C |
0.309 |
|
| 2012 |
Chen X, Rinkevicius Z, Luo Y, Ågren H, Cao Z. Theoretical Studies on the Photoinduced Rearrangement Mechanism of α-Santonin Chemphyschem. 13: 353-362. PMID 22120926 DOI: 10.1002/Cphc.201100451 |
0.309 |
|
| 2012 |
Baryshnikov GV, Minaev BF, Minaeva VA, Podgornaya AT, Ågren H. Application of Bader’s atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion Russian Journal of General Chemistry. 82: 1254-1262. DOI: 10.1134/S1070363212070122 |
0.333 |
|
| 2012 |
Mohammed A, Sun Y, Miao Q, Ågren H, Gel'mukhanov F. Raman Scattering at Resonant or Near-Resonant Conditions: A Generalized Short-Time Approximation Chinese Journal of Chemical Physics. 25: 31-47. DOI: 10.1088/1674-0068/25/01/31-47 |
0.319 |
|
| 2012 |
Mohammed A, Ågren H, Ringholm M, Thorvaldsen AJ, Ruud K. Hyper Raman spectra calculated in a time-dependent Hartree–Fock method Molecular Physics. 110: 2315-2320. DOI: 10.1080/00268976.2012.659681 |
0.786 |
|
| 2012 |
Minaeva VA, Minaev BF, Baryshnikov GV, Ågren H, Pittelkow M. Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes Vibrational Spectroscopy. 61: 156-166. DOI: 10.1016/J.Vibspec.2012.02.005 |
0.388 |
|
| 2012 |
Chen X, Tian G, Rinkevicius Z, Vahtras O, Cao Z, Ågren H, Luo Y. Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin Chemical Physics. 405: 40-45. DOI: 10.1016/J.Chemphys.2012.06.004 |
0.392 |
|
| 2011 |
Rinkevicius Z, Murugan NA, Kongsted J, Frecuş B, Steindal AH, Ågren H. Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution. Journal of Chemical Theory and Computation. 7: 3261-71. PMID 26598160 DOI: 10.1021/Ct2003572 |
0.758 |
|
| 2011 |
Niskanen J, Norman P, Aksela H, Agren H. Relativistic contributions to single and double core electron ionization energies of noble gases. The Journal of Chemical Physics. 135: 054310. PMID 21823703 DOI: 10.1063/1.3621833 |
0.354 |
|
| 2011 |
Arul Murugan N, Kongsted J, Rinkevicius Z, Aidas K, Mikkelsen KV, Ågren H. Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution. Physical Chemistry Chemical Physics : Pccp. 13: 12506-16. PMID 21660320 DOI: 10.1039/C1Cp20611G |
0.397 |
|
| 2011 |
Chen X, Rinkevicius Z, Luo Y, Ågren H, Cao Z. Role of the 3(ππ*) state in photolysis of lumisantonin: insight from ab initio studies. The Journal of Physical Chemistry. A. 115: 7815-22. PMID 21627307 DOI: 10.1021/Jp203369B |
0.414 |
|
| 2011 |
Chen G, Ohulchanskyy TY, Kachynski A, Agren H, Prasad PN. Intense visible and near-infrared upconversion photoluminescence in colloidal LiYF₄:Er³+ nanocrystals under excitation at 1490 nm. Acs Nano. 5: 4981-6. PMID 21557587 DOI: 10.1021/Nn201083J |
0.312 |
|
| 2011 |
Danila I, Riobé F, Piron F, Puigmartí-Luis J, Wallis JD, Linares M, Ågren H, Beljonne D, Amabilino DB, Avarvari N. Hierarchical chiral expression from the nano- to mesoscale in synthetic supramolecular helical fibers of a nonamphiphilic C3-symmetrical π-functional molecule. Journal of the American Chemical Society. 133: 8344-53. PMID 21517038 DOI: 10.1021/Ja202211K |
0.319 |
|
| 2011 |
He GS, Zhu J, Baev A, Samoć M, Frattarelli DL, Watanabe N, Facchetti A, Ågren H, Marks TJ, Prasad PN. Twisted π-system chromophores for all-optical switching. Journal of the American Chemical Society. 133: 6675-80. PMID 21473593 DOI: 10.1021/Ja1113112 |
0.338 |
|
| 2011 |
Rinkevicius Z, Murugan NA, Kongsted J, Aidas K, Steindal AH, Agren H. Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules. The Journal of Physical Chemistry. B. 115: 4350-8. PMID 21449574 DOI: 10.1021/Jp1108653 |
0.784 |
|
| 2011 |
Murugan NA, Chakrabarti S, Ågren H. Solvent dependence of structure, charge distribution, and absorption spectrum in the photochromic merocyanine-spiropyran pair. The Journal of Physical Chemistry. B. 115: 4025-32. PMID 21417244 DOI: 10.1021/Jp2004612 |
0.338 |
|
| 2011 |
Bouchet A, Brotin T, Linares M, Ågren H, Cavagnat D, Buffeteau T. Conformational effects induced by guest encapsulation in an enantiopure water-soluble cryptophane. The Journal of Organic Chemistry. 76: 1372-83. PMID 21268656 DOI: 10.1021/Jo102350G |
0.327 |
|
| 2011 |
Ohta K, Yamada S, Kamada K, Slepkov AD, Hegmann FA, Tykwinski RR, Shirtcliff LD, Haley MM, Sa?ek P, Gel'mukhanov F, Ågren H. Two-photon absorption properties of two-dimensional π-conjugated chromophores: combined experimental and theoretical study. The Journal of Physical Chemistry. A. 115: 105-17. PMID 21158452 DOI: 10.1021/Jp107044W |
0.388 |
|
| 2011 |
Murugan NA, Kongsted J, Rinkevicius Z, Agren H. Demystifying the solvatochromic reversal in Brooker's merocyanine dye. Physical Chemistry Chemical Physics : Pccp. 13: 1290-2. PMID 21132167 DOI: 10.1039/C0Cp01014F |
0.309 |
|
| 2011 |
Chen X, Rinkevicius Z, Cao Z, Ruud K, Agren H. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. Physical Chemistry Chemical Physics : Pccp. 13: 696-707. PMID 21063618 DOI: 10.1039/C0Cp01443E |
0.671 |
|
| 2011 |
Hua W, Gao B, Li S, Agren H, Luo Y. Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides. The Journal of Physical Chemistry. B. 114: 13214-22. PMID 20873844 DOI: 10.1021/Jp1034745 |
0.503 |
|
| 2011 |
Rinkevicius Z, Vahtras O, Agren H. Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character. The Journal of Chemical Physics. 133: 114104. PMID 20866123 DOI: 10.1063/1.3479401 |
0.374 |
|
| 2011 |
Linares M, Stafström S, Rinkevicius Z, Ågren H, Norman P. Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine. The Journal of Physical Chemistry. B. 115: 5096-102. PMID 20614914 DOI: 10.1021/Jp103506G |
0.394 |
|
| 2011 |
Li X, Minaev B, Ågren H, Tian H. Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands The Journal of Physical Chemistry C. 115: 20724-20731. DOI: 10.1021/Jp206279G |
0.39 |
|
| 2011 |
Perumal SS, Minaev B, Vahtras O, Ågren H. Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane Computational and Theoretical Chemistry. 963: 51-54. DOI: 10.1016/J.Comptc.2010.09.006 |
0.329 |
|
| 2011 |
Murugan NA, Rinkevicius Z, Ågren H. Modeling solvatochromism of Nile red in water International Journal of Quantum Chemistry. 111: 1521-1530. DOI: 10.1002/Qua.22655 |
0.393 |
|
| 2011 |
Li X, Minaev B, Ågren H, Tian H. Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands European Journal of Inorganic Chemistry. 2011: 2517-2524. DOI: 10.1002/Ejic.201100084 |
0.374 |
|
| 2010 |
Şen P, Hirel C, Andraud C, Aronica C, Bretonnière Y, Mohammed A, Ågren H, Minaev B, Minaeva V, Baryshnikov G, Lee HH, Duboisset J, Lindgren M. Fluorescence and FTIR Spectra Analysis of Trans-A₂B₂-Substituted Di- and Tetra-Phenyl Porphyrins. Materials (Basel, Switzerland). 3: 4446-4475. PMID 28883336 DOI: 10.3390/Ma3084446 |
0.391 |
|
| 2010 |
Murugan NA, Kongsted J, Rinkevicius Z, Aidas K, Ågren H. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques. The Journal of Physical Chemistry. B. 114: 13349-57. PMID 20925401 DOI: 10.1021/Jp1060717 |
0.36 |
|
| 2010 |
Li X, Zhang Q, Tu Y, Agren H, Tian H. Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study. Physical Chemistry Chemical Physics : Pccp. 12: 13730-6. PMID 20877839 DOI: 10.1039/C0Cp00564A |
0.342 |
|
| 2010 |
Andersson E, Niskanen J, Hedin L, Eland JHD, Linusson P, Karlsson L, Rubensson JE, Carravetta V, Ågren H, Feifel R. Core-valence double photoionization of the CS2 molecule Journal of Chemical Physics. 133. PMID 20831316 DOI: 10.1063/1.3469812 |
0.34 |
|
| 2010 |
Murugan NA, Kongsted J, Rinkevicius Z, Agren H. Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship. Proceedings of the National Academy of Sciences of the United States of America. 107: 16453-8. PMID 20823263 DOI: 10.1073/Pnas.1006572107 |
0.33 |
|
| 2010 |
Murugan NA, Jha PC, Rinkevicius Z, Ruud K, Agren H. Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach. The Journal of Chemical Physics. 132: 234508. PMID 20572722 DOI: 10.1063/1.3436516 |
0.693 |
|
| 2010 |
Hua W, Yamane H, Gao B, Jiang J, Li S, Kato HS, Kawai M, Hatsui T, Luo Y, Kosugi N, Agren H. Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes. The Journal of Physical Chemistry. B. 114: 7016-21. PMID 20438067 DOI: 10.1021/Jp911199E |
0.497 |
|
| 2010 |
Hua W, Gao B, Li S, Ågren H, Luo Y. X-ray absorption spectra of graphene from first-principles simulations Physical Review B. 82. DOI: 10.1103/Physrevb.82.155433 |
0.527 |
|
| 2010 |
Niskanen J, Carravetta V, Vahtras O, Ågren H, Aksela H, Andersson E, Hedin L, Linusson P, Eland JHD, Karlsson L, Rubensson JE, Feifel R. Experimental and theoretical study of core-valence double photoionization of OCS Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.043436 |
0.399 |
|
| 2010 |
Niskanen J, Urpelainen S, Aksela S, Aksela H, Vahtras O, Carravetta V, Ågren H. Valence photoionization of the LiCl monomer and dimer Physical Review A. 81: 43401. DOI: 10.1103/Physreva.81.043401 |
0.306 |
|
| 2010 |
Gavrilyuk S, Sun Y-, Levin S, Ågren H, Gel’mukhanov F. Recoil splitting of x-ray-induced optical fluorescence Physical Review A. 81. DOI: 10.1103/Physreva.81.035401 |
0.317 |
|
| 2010 |
de Almeida K, Cesar A, Rinkevicius Z, Vahtras O, Ågren H. Modelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory Chemical Physics Letters. 492: 14-18. DOI: 10.1016/J.Cplett.2010.04.022 |
0.356 |
|
| 2010 |
Rinkevicius Z, Ågren H. Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals Chemical Physics Letters. 491: 132-135. DOI: 10.1016/J.Cplett.2010.03.074 |
0.362 |
|
| 2010 |
Mohammed A, Ågren H, Thorvaldsen AJ, Ruud K. Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive Chemical Physics Letters. 485: 320-325. DOI: 10.1016/J.Cplett.2009.12.061 |
0.789 |
|
| 2010 |
Baryshnikov GV, Minaev BF, Minaeva VA, Ågren H. Theoretical study of the conformational structure and thermodynamic properties of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3-acetic acid as acceptor groups of indoline dyes Journal of Structural Chemistry. 51: 817-823. DOI: 10.1007/S10947-010-0126-8 |
0.308 |
|
| 2009 |
Arul Murugan N, Chandra Jha P, Agren H. Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease. Physical Chemistry Chemical Physics : Pccp. 11: 6482-9. PMID 19809680 DOI: 10.1039/B902816A |
0.353 |
|
| 2009 |
Gao B, Wu Z, Agren H, Luo Y. Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes. The Journal of Chemical Physics. 131: 034704. PMID 19624218 DOI: 10.1063/1.3181809 |
0.52 |
|
| 2009 |
Li X, Rinkevicius Z, Tu Y, Tian H, Agren H. Paramagnetic perturbation of the 19F NMR chemical shift in fluorinated cysteine by O2: a theoretical study. The Journal of Physical Chemistry. B. 113: 10916-22. PMID 19606811 DOI: 10.1021/Jp902659S |
0.317 |
|
| 2009 |
Mohammed A, Agren H, Norman P. Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability. Physical Chemistry Chemical Physics : Pccp. 11: 4539-48. PMID 19475173 DOI: 10.1039/B903250A |
0.404 |
|
| 2009 |
Jha PC, Luo Y, Polyzos I, Persephonis P, Agren H. Two- and three-photon absorption of organic ionic pyrylium based materials. The Journal of Chemical Physics. 130: 174312. PMID 19425781 DOI: 10.1063/1.3123742 |
0.432 |
|
| 2009 |
Murugan NA, Rinkevicius Z, Ågren H. Solvent dependence on bond length alternation and charge distribution in phenol blue: a Car-Parrinello molecular dynamics investigation. Journal of Physical Chemistry A. 113: 4833-4839. PMID 19341255 DOI: 10.1021/Jp900190B |
0.317 |
|
| 2009 |
Thorvaldsen AJ, Ferrighi L, Ruud K, Agren H, Coriani S, Jørgensen P. Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). Physical Chemistry Chemical Physics : Pccp. 11: 2293-304. PMID 19305904 DOI: 10.1039/B812045E |
0.821 |
|
| 2009 |
Almeida KJd, Murugan NA, Rinkevicius Z, Hugosson HW, Vahtras O, Ågren H, Cesar A. Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes. Physical Chemistry Chemical Physics. 11: 508-519. PMID 19283268 DOI: 10.1039/B806423G |
0.335 |
|
| 2009 |
Murugan NA, Agren H. 1,2-dichloroethane in haloalkane dehalogenase protein and in water solvent: a case study of the confinement effect on structural and dynamical properties. The Journal of Physical Chemistry. B. 113: 3257-63. PMID 19235993 DOI: 10.1021/Jp808647C |
0.329 |
|
| 2009 |
Jha PC, Rinkevicius Z, Agren H. Spin multiplicity dependence of nonlinear optical properties. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 817-23. PMID 19229897 DOI: 10.1002/Cphc.200800671 |
0.351 |
|
| 2009 |
Murugan NA, Agren H. Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: o-betaine in water. The Journal of Physical Chemistry. A. 113: 2572-7. PMID 19222188 DOI: 10.1021/Jp8097395 |
0.338 |
|
| 2009 |
Gavrilyuk S, Liu J, Kamada K, Ågren H, Gel’mukhanov F. Optical limiting for microsecond pulses Journal of Chemical Physics. 130: 54114-54114. PMID 19206965 DOI: 10.1063/1.3072560 |
0.318 |
|
| 2009 |
Jha PC, Rinkevicius Z, Agren H. Modeling two photon absorption cross sections of open-shell systems. The Journal of Chemical Physics. 130: 014103. PMID 19140608 DOI: 10.1063/1.3054708 |
0.305 |
|
| 2009 |
Minaev B, Minaeva V, Agren H. Theoretical study of the cyclometalated iridium(III) complexes used as chromophores for organic light-emitting diodes. The Journal of Physical Chemistry. A. 113: 726-35. PMID 19123853 DOI: 10.1021/Jp807429H |
0.342 |
|
| 2009 |
Murugan NA, Hugosson HW, Agren H. Solvent dependence on conformational transition, dipole moment, and molecular geometry of 1,2-dichloroethane: insight from Car-Parrinello molecular dynamics calculations. The Journal of Physical Chemistry. B. 112: 14673-7. PMID 18959438 DOI: 10.1021/Jp8075029 |
0.331 |
|
| 2009 |
Fu Y, Ågren H, Kowalewski JM, Brismar H, Wu J, Yue Y, Dai N, Thylén L. Radiative and nonradiative recombination of photoexcited excitons in multi-shell–coated CdSe/CdS/ZnS quantum dots Epl (Europhysics Letters). 86: 37003. DOI: 10.1209/0295-5075/86/37003 |
0.319 |
|
| 2009 |
FU Y, HELLSTRÖM S, ÅGREN H. NONLINEAR OPTICAL PROPERTIES OF QUANTUM DOTS: EXCITONS IN NANOSTRUCTURES Journal of Nonlinear Optical Physics & Materials. 18: 195-226. DOI: 10.1142/S0218863509004579 |
0.304 |
|
| 2009 |
Minaev BF, Minaeva VA, Baryshnikov GV, Girtu MA, Ågren H. Theoretical Study of Vibration Spectra of Sensitizing Dyes for Photoelectrical Converters Based on Ruthenium(II) and Iridium(III) Complexes Russian Journal of Applied Chemistry. 82: 1211-1221. DOI: 10.1134/S1070427209070106 |
0.357 |
|
| 2009 |
Vall-llosera G, Gao B, Kivimäki A, Coreno M, Álvarez Ruiz J, de Simone M, Ågren H, Rachlew E. Erratum: “The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)] The Journal of Chemical Physics. 130: 169902. DOI: 10.1063/1.3108589 |
0.414 |
|
| 2009 |
Rinkevicius Z, Vahtras O, Ågren H. Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections Journal of Molecular Structure: Theochem. 914: 50-59. DOI: 10.1016/J.Theochem.2009.05.032 |
0.32 |
|
| 2009 |
Mohammed A, Minaev B, Ågren H, Lindgren M, Norman P. Classification of Raman active modes of platinum(II) acetylides: A combined experimental and theoretical study Chemical Physics Letters. 481: 209-213. DOI: 10.1016/J.Cplett.2009.09.068 |
0.302 |
|
| 2009 |
Tu G, Tu Y, Vahtras O, Ågren H. Core electron chemical shifts of hydrogen-bonded structures Chemical Physics Letters. 468: 294-298. DOI: 10.1016/J.Cplett.2008.12.023 |
0.333 |
|
| 2009 |
Minaev B, Ågren H, Angelis FD. Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes Chemical Physics. 358: 245-257. DOI: 10.1016/J.Chemphys.2009.02.014 |
0.336 |
|
| 2009 |
Ågren H, Correia N, Flores-Riveros A, Jensen HJA. Direct restricted-step MCSCF calculations on the structure and spectrum of cyclobutadiene International Journal of Quantum Chemistry. 28: 237-246. DOI: 10.1002/Qua.560280823 |
0.301 |
|
| 2008 |
Rinkevicius Z, de Almeida KJ, Oprea CI, Vahtras O, Ågren H, Ruud K. Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects. Journal of Chemical Theory and Computation. 4: 1810-28. PMID 26620325 DOI: 10.1021/Ct800053F |
0.675 |
|
| 2008 |
Samoc M, Dalton GT, Gladysz JA, Zheng Q, Velkov Y, Agren H, Norman P, Humphrey MG. Cubic nonlinear optical properties of platinum-terminated polyynediyl chains. Inorganic Chemistry. 47: 9946-57. PMID 18826216 DOI: 10.1021/Ic801145C |
0.341 |
|
| 2008 |
Li X, Rinkevicius Z, Tu Y, Tian H, Ågren H. Nuclear magnetic shielding of the 113Cd(II) ion in aqua solution: a combined molecular dynamics/density functional theory study. Journal of Physical Chemistry B. 112: 11347-11352. PMID 18700739 DOI: 10.1021/Jp802238F |
0.323 |
|
| 2008 |
Jha PC, Rinkevicius Z, Ågren H, Seal P, Chakrabarti S. Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory Physical Chemistry Chemical Physics. 10: 2715-2721. PMID 18464986 DOI: 10.1039/B717983A |
0.341 |
|
| 2008 |
Liu K, Wang Y, Tu Y, Ågren H, Luo Y. Two-Photon Absorption of Hydrogen-Bonded Octupolar Molecule Clusters Journal of Physical Chemistry B. 112: 4387-4392. PMID 18345663 DOI: 10.1021/Jp712118W |
0.37 |
|
| 2008 |
Chandra Jha P, Minaev B, Agren H. One- and two-photon absorptions in asymmetrically substituted free-base porphyrins: a density functional theory study. The Journal of Chemical Physics. 128: 074302. PMID 18298144 DOI: 10.1063/1.2838776 |
0.403 |
|
| 2008 |
Vall-llosera G, Gao B, Kivimäki A, Coreno M, Ruiz JÁ, Simone Md, Ågren H, Rachlew E. The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase. Journal of Chemical Physics. 128: 44316-44316. PMID 18247958 DOI: 10.1063/1.2822985 |
0.463 |
|
| 2008 |
Chandra Jha P, Wang Y, Agren H. Two-photon absorption cross-sections of reference dyes: a critical examination. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 111-6. PMID 18072231 DOI: 10.1002/Cphc.200700397 |
0.326 |
|
| 2008 |
Tu G, Carravetta V, Vahtras O, Agren H. Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies. The Journal of Chemical Physics. 127: 174110. PMID 17994810 DOI: 10.1063/1.2777141 |
0.364 |
|
| 2008 |
Andersson E, Stenrup M, Eland JHD, Hedin L, Berglund M, Karlsson L, Larson A, Agren H, Rubensson JE, Feifel R. Single-photon core-valence double ionization of molecular oxygen Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.023409 |
0.301 |
|
| 2008 |
Rizzo A, Cappelli C, Jansík B, Jonsson D, Sałek P, Coriani S, Ågren H, Wilson DJD, Helgaker T, Junquera–Hernández JM, Merás AMJSd, Sánchez-Marín J. Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase” [J. Chem. Phys. 122, 234314 (2005)]; and “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” [J. Chem. Phys. 123, 114307 (2005)] Journal of Chemical Physics. 129: 39901. DOI: 10.1063/1.2946699 |
0.72 |
|
| 2008 |
Han T, Fu Y, Ågren H. Dynamic photon emission from multiphoton-excited semiconductor quantum dots Journal of Applied Physics. 103: 093703. DOI: 10.1063/1.2908187 |
0.329 |
|
| 2008 |
Vall-llosera G, Gao B, Kivimäki A, Coreno M, Álvarez Ruiz J, de Simone M, Ågren H, Rachlew E. Publisher’s Note: “The C1s and N1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)] The Journal of Chemical Physics. 128: 139901. DOI: 10.1063/1.2898871 |
0.418 |
|
| 2007 |
Gavrilyuk S, Polyutov S, Jha PC, Rinkevicius Z, Agren H, Gel'mukhanov F. Many-photon dynamics of photobleaching. The Journal of Physical Chemistry. A. 111: 11961-75. PMID 17979259 DOI: 10.1021/Jp074756X |
0.324 |
|
| 2007 |
Rinkevicius Z, Jha PC, Oprea CI, Vahtras O, Agren H. Time-dependent density functional theory for nonlinear properties of open-shell systems. The Journal of Chemical Physics. 127: 114101. PMID 17887822 DOI: 10.1063/1.2768357 |
0.33 |
|
| 2007 |
Liu K, Wang Y, Tu Y, Agren H, Luo Y. Aggregation effects on two-photon absorption spectra of octupolar molecules. The Journal of Chemical Physics. 127: 026101. PMID 17640150 DOI: 10.1063/1.2751190 |
0.463 |
|
| 2007 |
Zhang Q, Tu Y, Tian H, Agren H. Molecular dynamics simulations of local field factors. The Journal of Chemical Physics. 127: 014501. PMID 17627354 DOI: 10.1063/1.2743970 |
0.324 |
|
| 2007 |
Tu Y, Zhang Q, Agren H. Electric field poled polymeric nonlinear optical systems: molecular dynamics simulations of poly(methyl methacrylate) doped with disperse red chromophores. The Journal of Physical Chemistry. B. 111: 3591-8. PMID 17388535 DOI: 10.1021/Jp067384L |
0.317 |
|
| 2007 |
Jansík B, Rizzo A, Agren H. Ab initio study of the two-photon circular dichroism in chiral natural amino acids. The Journal of Physical Chemistry. B. 111: 446-60. PMID 17214497 DOI: 10.1021/Jp0653555 |
0.384 |
|
| 2007 |
Minaev B, Jansson E, Agren H, Schrader S. Theoretical study of phosphorescence in dye doped light emitting diodes. The Journal of Chemical Physics. 125: 234704. PMID 17190567 DOI: 10.1063/1.2388263 |
0.369 |
|
| 2007 |
Felicíssimo VC, Guimarães FF, Cesar A, Gel'mukhanov F, Agren H. Proton transfer mediated by the vibronic coupling in oxygen core ionized states of glyoxalmonoxime studied by infrared-X-ray pump-probe spectroscopy. The Journal of Physical Chemistry. A. 110: 12805-13. PMID 17125294 DOI: 10.1021/Jp065036D |
0.353 |
|
| 2007 |
Baev A, Norman P, Henriksson J, Agren H. Theoretical simulations of clamping levels in optical power limiting. The Journal of Physical Chemistry. B. 110: 20912-6. PMID 17048907 DOI: 10.1021/Jp064167B |
0.32 |
|
| 2007 |
Rizzo A, Jansík B, Pedersen TB, Agren H. Origin invariant approaches to the calculation of two-photon circular dichroism. The Journal of Chemical Physics. 125: 64113. PMID 16942279 DOI: 10.1063/1.2244562 |
0.35 |
|
| 2007 |
Polyutov S, Minkov I, Gel'mukhanov F, Agren H. Interplay of one- and two-step channels in electrovibrational two-photon absorption. The Journal of Physical Chemistry. A. 109: 9507-13. PMID 16866401 DOI: 10.1021/Jp0536100 |
0.355 |
|
| 2007 |
Tu Y, Luo Y, Agren H. Can octupolar molecules be poled by an external electric field? The Journal of Physical Chemistry. B. 109: 16730-5. PMID 16853130 DOI: 10.1021/Jp051267T |
0.446 |
|
| 2007 |
Felicíssimo VC, Cesar A, Luo Y, Gel'mukhanov F, Agren H. Probing weak molecular orbital interactions in non-conjugated diene molecules by means of near-edge X-ray absorption spectroscopy. The Journal of Physical Chemistry. A. 109: 7385-95. PMID 16834105 DOI: 10.1021/Jp044757E |
0.468 |
|
| 2007 |
Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Agren H. Hydrogen bonding effects on infrared and Raman spectra of drug molecules. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 66: 213-24. PMID 16829171 DOI: 10.1016/J.Saa.2006.02.045 |
0.451 |
|
| 2007 |
Oprea CI, Telyatnyk L, Rinkevicius Z, Vahtras O, Agren H. Time-dependent density functional theory with the generalized restricted-unrestricted approach. The Journal of Chemical Physics. 124: 174103. PMID 16689563 DOI: 10.1063/1.2191501 |
0.326 |
|
| 2007 |
Tu Y, Luo Y, Agren H. Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions. The Journal of Physical Chemistry. B. 110: 8971-7. PMID 16671703 DOI: 10.1021/Jp0603583 |
0.422 |
|
| 2007 |
Jansson E, Norman P, Minaev B, Agren H. Evaluation of low-scaling methods for calculation of phosphorescence parameters. The Journal of Chemical Physics. 124: 114106. PMID 16555873 DOI: 10.1063/1.2179432 |
0.354 |
|
| 2007 |
Baev A, Salek P, Gel'mukhanov F, Agren H. Quantum-classical modeling of nonlinear pulse propagation in a dissolved two-photon active chromophore. The Journal of Physical Chemistry. B. 110: 5379-85. PMID 16539472 DOI: 10.1021/Jp0566663 |
0.347 |
|
| 2007 |
Rubio-Pons O, Luo Y, Agren H. Effects of conjugation length, electron donor and acceptor strengths on two-photon absorption cross sections of asymmetric zinc-porphyrin derivatives. The Journal of Chemical Physics. 124: 94310. PMID 16526860 DOI: 10.1063/1.2178790 |
0.43 |
|
| 2007 |
Cronstrand P, Rinkevicius Z, Luo Y, Agren H. Time-dependent density-functional theory calculations of triplet-triplet absorption. The Journal of Chemical Physics. 122: 224104. PMID 15974648 DOI: 10.1063/1.1914772 |
0.503 |
|
| 2007 |
Agren H, Welinder P, Erlandsson R, Henriksson J, Norman P, Ågren H. Light-Matter Interaction of Strong Laser Pulses in the Micro-, Nano-, and Pico-second Regimes Mrs Proceedings. 1015. DOI: 10.1557/Proc-1015-Bb01-04 |
0.34 |
|
| 2007 |
STARIKOV EB, PANAS I, MOCHIZUKI Y, TANAKA S, LUO Y, ÅGREN H. ON MECHANISM OF ENHANCED FLUORESCENCE IN GREEN FLUORESCENT PROTEIN Biophysical Reviews and Letters. 2: 221-227. DOI: 10.1142/S1793048007000568 |
0.378 |
|
| 2007 |
Baev A, Welinder P, Erlandsson R, Henriksson J, Norman P, Ågren H. A quantum mechanical - Electrodynamical approach to nonlinear properties: Application to optical power limiting with platinum-organic compounds Journal of Nonlinear Optical Physics and Materials. 16: 157-169. DOI: 10.1142/S0218863507003652 |
0.345 |
|
| 2007 |
Hennies F, Polyutov S, Minkov I, Pietzsch A, Nagasono M, Ågren H, Triguero L, Piancastelli M, Wurth W, Gel’mukhanov F, Föhlisch A. Dynamic interpretation of resonant x-ray Raman scattering: Ethylene and benzene Physical Review A. 76. DOI: 10.1103/Physreva.76.032505 |
0.37 |
|
| 2007 |
Tu G, Rinkevicius Z, Vahtras O, Ågren H, Ekström U, Norman P, Carravetta V. Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra Physical Review A. 76. DOI: 10.1103/Physreva.76.022506 |
0.371 |
|
| 2007 |
Han T, Fu Y, Ågren H. Radiative emission from multiphoton-excited semiconductor quantum dots Journal of Applied Physics. 101: 063712. DOI: 10.1063/1.2715811 |
0.328 |
|
| 2007 |
Simon M, Journel L, Guillemin R, Stolte WC, Minkov I, Gel'mukhanov F, Sa?ek P, Ågren H, Carniato S, Taïeb R, Hudson AC, Lindle DW. Elastic peak of K shell excited HCl molecule: Comparison HCl-DCl-Experiment and theory Journal of Electron Spectroscopy and Related Phenomena. 155: 91-94. DOI: 10.1016/J.Elspec.2006.11.007 |
0.383 |
|
| 2007 |
Jansson E, Jha PC, Ågren H. Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study Chemical Physics. 336: 91-98. DOI: 10.1016/J.Chemphys.2007.05.021 |
0.341 |
|
| 2007 |
Jansson E, Minaev B, Schrader S, Ågren H. Time-dependent density functional calculations of phosphorescence parameters for fac-tris(2-phenylpyridine) iridium Chemical Physics. 333: 157-167. DOI: 10.1016/J.Chemphys.2007.01.021 |
0.359 |
|
| 2007 |
Sadlej J, Pecul M, Barone V, Cimino P, Pavone M, Cappelli C, Stephens PJ, Devlin FJ, Ruud K, Hug W, Cammi R, Mennucci B, Rizzo A, Ferrarini A, Ågren H, et al. Properties and Spectroscopies Continuum Solvation Models in Chemical Physics: From Theory to Applications. 125-312. DOI: 10.1002/9780470515235.ch2 |
0.76 |
|
| 2006 |
Ekström U, Norman P, Carravetta V, Agren H. Polarization propagator for x-ray spectra. Physical Review Letters. 97: 143001. PMID 17155244 DOI: 10.1103/Physrevlett.97.143001 |
0.359 |
|
| 2006 |
Minaev B, Wang YH, Wang CK, Luo Y, Agren H. Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 65: 308-23. PMID 16920011 DOI: 10.1016/J.Saa.2005.10.047 |
0.449 |
|
| 2006 |
Bondesson L, Frediani L, Agren H, Mennucci B. Solvation of N3- at the water surface: the polarizable continuum model approach. The Journal of Physical Chemistry. B. 110: 11361-8. PMID 16771407 DOI: 10.1021/Jp060794P |
0.771 |
|
| 2006 |
Sałek P, Agren H, Baev A, Prasad PN. Quantum chemical studies of three-photon absorption of some stilbenoid chromophores. The Journal of Physical Chemistry. A. 109: 11037-42. PMID 16331948 DOI: 10.1021/Jp0533877 |
0.387 |
|
| 2006 |
Luo Y, Rubio-Pons O, Guo JD, Agren H. Charge-transfer Zn-porphyrin derivatives with very large two-photon absorption cross sections at 1.3-1.5 microm fundamental wavelengths. The Journal of Chemical Physics. 122: 096101. PMID 15836187 DOI: 10.1063/1.1858864 |
0.403 |
|
| 2006 |
Felicíssimo VC, Guimarães FF, Gel'mukhanov F, Cesar A, Agren H. The principles of infrared-x-ray pump-probe spectroscopy. Applications on proton transfer in core-ionized water dimers. The Journal of Chemical Physics. 122: 094319. PMID 15836140 DOI: 10.1063/1.1860312 |
0.332 |
|
| 2006 |
Cronstrand P, Norman P, Luo Y, Agren H. Few-states models for three-photon absorption. The Journal of Chemical Physics. 121: 2020-9. PMID 15260755 DOI: 10.1063/1.1767516 |
0.439 |
|
| 2006 |
Såthe C, Guimarães FF, Rubensson J, Nordgren J, Agui A, Guo J, Ekström U, Norman P, Gel’mukhanov F, Ågren H. ResonantLII,IIIx-ray Raman scattering from HCl Physical Review A. 74. DOI: 10.1103/Physreva.74.062512 |
0.31 |
|
| 2006 |
Kimberg V, Polyutov S, Gel’mukhanov F, Ågren H, Baev A, Zheng Q, He GS. Dynamics of cavityless lasing generated by ultrafast multiphoton excitation Physical Review A. 74. DOI: 10.1103/Physreva.74.033814 |
0.324 |
|
| 2006 |
Simon M, Journel L, Guillemin R, Stolte WC, Minkov I, Gel'mukhanov F, Sa?ek P, Ågren H, Carniato S, Taïeb R, Hudson AC, Lindle DW. Femtosecond nuclear motion of HCl probed by resonant x-ray Raman scattering in the Cl 1s region Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/Physreva.73.020706 |
0.392 |
|
| 2006 |
Fu Y, Han T, Luo Y, Ågren H. Dynamic analysis of multiple-photon optical processes in semiconductor quantum dots Journal of Physics: Condensed Matter. 18: 9071-9082. DOI: 10.1088/0953-8984/18/39/033 |
0.356 |
|
| 2006 |
Fu Y, Han T, Luo Y, Ågren H. Multiphoton excitation of quantum dots by ultrashort and ultraintense laser pulses Applied Physics Letters. 88: 221114. DOI: 10.1063/1.2209209 |
0.356 |
|
| 2006 |
Fu Y, Luo Y, Ågren H. Multiple-photon spectrum of CdS semiconductor quantum dot for bioimaging Thin Solid Films. 515: 842-845. DOI: 10.1016/J.Tsf.2005.12.207 |
0.401 |
|
| 2006 |
Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Ågren H. Density functional theory calculations of hydrogen bonding energies of drug molecules Journal of Molecular Structure: Theochem. 776: 61-68. DOI: 10.1016/J.Theochem.2006.06.042 |
0.388 |
|
| 2006 |
Ferrighi L, Frediani L, Cappelli C, Sałek P, Ågren H, Helgaker T, Ruud K. Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution Chemical Physics Letters. 425: 267-272. DOI: 10.1016/J.Cplett.2006.04.112 |
0.799 |
|
| 2006 |
Jha PC, Jansson E, Ågren H. Triplet energies of π-conjugated polymers Chemical Physics Letters. 424: 23-27. DOI: 10.1016/J.Cplett.2006.04.020 |
0.338 |
|
| 2006 |
Jansson E, Chandra Jha P, Ågren H. Density functional study of triazole and thiadiazole systems as electron transporting materials Chemical Physics. 330: 166-171. DOI: 10.1016/J.Chemphys.2006.08.010 |
0.325 |
|
| 2005 |
Minkov I, GelMukhanov F, Ågren H, Friedlein R, Suess C, Salaneck WR. Core excitations of biphenyl. Journal of Physical Chemistry A. 109: 1330-1336. PMID 16833448 DOI: 10.1021/Jp045447Z |
0.342 |
|
| 2005 |
Rudberg E, Sałek P, Helgaker T, Agren H. Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory. The Journal of Chemical Physics. 123: 184108. PMID 16292900 DOI: 10.1063/1.2104367 |
0.578 |
|
| 2005 |
Hennies F, Polyutov S, Minkov I, Pietzsch A, Nagasono M, Gel'Mukhanov F, Triguero L, Piancastelli M, Wurth W, Ågren H, Föhlisch A. Nonadiabatic effects in resonant inelastic x-ray scattering. Physical Review Letters. 95: 163002. PMID 16241792 DOI: 10.1103/Physrevlett.95.163002 |
0.309 |
|
| 2005 |
Frediani L, Agren H, Ferrighi L, Ruud K. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model. The Journal of Chemical Physics. 123: 144117. PMID 16238384 DOI: 10.1063/1.2055180 |
0.802 |
|
| 2005 |
Oprea CI, Rinkevicius Z, Vahtras O, Agren H, Ruud K. Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections. The Journal of Chemical Physics. 123: 014101. PMID 16035827 DOI: 10.1063/1.1947190 |
0.638 |
|
| 2005 |
Frediani L, Rinkevicius Z, Ågren H. Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model Journal of Chemical Physics. 122. PMID 16035743 DOI: 10.1063/1.1944727 |
0.769 |
|
| 2005 |
Rizzo A, Cappelli C, Jansík B, Jonsson D, Sałek P, Coriani S, Wilson DJ, Helgaker T, Agren H. Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase. The Journal of Chemical Physics. 122: 234314. PMID 16008448 DOI: 10.1063/1.1935513 |
0.762 |
|
| 2005 |
Jansik B, Sałek P, Jonsson D, Vahtras O, Agren H. Cubic response functions in time-dependent density functional theory. The Journal of Chemical Physics. 122: 54107. PMID 15740310 DOI: 10.1063/1.1811605 |
0.701 |
|
| 2005 |
Baev A, Kimberg V, Polyutov S, Gel'mukhanov F, Ågren H. Bidirectional description of amplified spontaneous emission induced by three-photon absorption Journal of the Optical Society of America B. 22: 385. DOI: 10.1364/Josab.22.000385 |
0.307 |
|
| 2005 |
Kashtanov S, Augustson A, Rubensson J, Nordgren J, Ågren H, Guo J, Luo Y. Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory Physical Review B. 71. DOI: 10.1103/Physrevb.71.104205 |
0.434 |
|
| 2005 |
Guimaraes FF, Kimberg V, Felicissimo VC, Gelmukhanov F, Cesar A, Ågren H. Infrared-x-ray pump-probe spectroscopy of the NO molecule Physical Review A. 72: 12714. DOI: 10.1103/Physreva.72.012714 |
0.322 |
|
| 2005 |
Guimaraes FF, Kimberg V, Felicissimo VC, Gel'mukhanov F, Cesar A, Ågren H. Phase-sensitive x-ray absorption driven by strong infrared fields Physical Review A. 71: 43407. DOI: 10.1103/Physreva.71.043407 |
0.335 |
|
| 2005 |
Polyutov S, Kimberg V, Baev A, Gel'mukhanov F, Ågren H. Self-sustained pulsation of amplified spontaneous emission of molecules in solution Journal of Physics B: Atomic, Molecular and Optical Physics. 39: 215-227. DOI: 10.1088/0953-4075/39/2/002 |
0.329 |
|
| 2005 |
Sałek P, Helgaker T, Vahtras O, Ågren H, Jonsson D, Gauss J. A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities Molecular Physics. 103: 439-450. DOI: 10.1080/00268970412331319254 |
0.603 |
|
| 2005 |
Frediani L, Ågren H, Ferrighi L, Ruud K. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model Journal of Chemical Physics. 123. DOI: 10.1063/1.2055180 |
0.804 |
|
| 2005 |
Cronstrand P, Luo Y, Ågren H. Multi-Photon Absorption of Molecules Advances in Quantum Chemistry. 50: 1-21. DOI: 10.1016/S0065-3276(05)50001-7 |
0.491 |
|
| 2005 |
Hellgren N, Guo J, Luo Y, Såthe C, Agui A, Kashtanov S, Nordgren J, Ågren H, Sundgren J. Electronic structure of carbon nitride thin films studied by X-ray spectroscopy techniques Thin Solid Films. 471: 19-34. DOI: 10.1016/J.Tsf.2004.03.027 |
0.369 |
|
| 2005 |
Jansík B, Rizzo A, Ågren H. Response theory calculations of two-photon circular dichroism Chemical Physics Letters. 414: 461-467. DOI: 10.1016/J.Cplett.2005.08.114 |
0.364 |
|
| 2005 |
Guimaraes FF, Gelmukhanov F, Cesar A, Ågren H. Quantum wave packet revivals in IR + X-ray pump–probe spectroscopy Chemical Physics Letters. 405: 398-403. DOI: 10.1016/J.Cplett.2005.02.061 |
0.31 |
|
| 2005 |
Minaev B, Ågren H. Theoretical DFT study of phosphorescence from porphyrins Chemical Physics. 315: 215-239. DOI: 10.1016/J.Chemphys.2005.04.017 |
0.379 |
|
| 2005 |
Felicissimo V, Minkov I, Guimaraes FF, Gelmukhanov F, Cesar A, Ågren H. A theoretical study of the role of the hydrogen bond on core ionization of the water dimer Chemical Physics. 312: 311-318. DOI: 10.1016/J.Chemphys.2004.12.006 |
0.359 |
|
| 2005 |
Loboda O, Tunell I, Minaev B, Ågren H. Theoretical study of triplet state properties of free-base porphin Chemical Physics. 312: 299-309. DOI: 10.1016/J.Chemphys.2004.11.041 |
0.393 |
|
| 2004 |
Cronstrand P, Jansik B, Jonsson D, Luo Y, Agren H. Density functional response theory calculations of three-photon absorption. The Journal of Chemical Physics. 121: 9239-46. PMID 15538844 DOI: 10.1063/1.1804175 |
0.738 |
|
| 2004 |
Rizzo A, Cappelli C, Jansík B, Jonsson D, Sałek P, Coriani S, Agren H. Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene. The Journal of Chemical Physics. 121: 8814-30. PMID 15527345 DOI: 10.1063/1.1802771 |
0.729 |
|
| 2004 |
Jansik B, Jonsson D, Sałek P, Agren H. Calculations of static and dynamic polarizabilities of excited states by means of density functional theory. The Journal of Chemical Physics. 121: 7595-600. PMID 15485219 DOI: 10.1063/1.1794635 |
0.724 |
|
| 2004 |
Polyutov S, Minkov I, Gel'mukhanov F, Kamada K, Baev A, Ågren H. Spectral profiles of two-photon absorption: Coherent versus two-step two-photon absorption Mrs Proceedings. 846. DOI: 10.1557/Proc-846-Dd1.2 |
0.368 |
|
| 2004 |
Baev A, Gel'mukhanov F, Rubio-Pons O, Cronstrand P, Ågren H. Upconverted lasing based on many-photon absorption: an all dynamic description Journal of the Optical Society of America B. 21: 384. DOI: 10.1364/Josab.21.000384 |
0.352 |
|
| 2004 |
Friedlein R, Sorensen SL, Baev A, Gel’mukhanov F, Birgerson J, Crispin A, de Jong MP, Osikowicz W, Murphy C, Ågren H, Salaneck WR. Role of electronic localization and charge-vibrational coupling in resonant photoelectron spectra of polymers: Application to poly(para-phenylenevinylene) Physical Review B. 69. DOI: 10.1103/Physrevb.69.125204 |
0.333 |
|
| 2004 |
Kashtanov S, Augustsson A, Luo Y, Guo J, Såthe C, Rubensson J, Siegbahn H, Nordgren J, Ågren H. Local structures of liquid water studied by x-ray emission spectroscopy Physical Review B. 69. DOI: 10.1103/Physrevb.69.024201 |
0.408 |
|
| 2004 |
Feifel R, Kimberg V, Baev A, Gel'mukhanov F, Ågren H, Miron C, Ohrwall G, Piancastelli MN, Sorensen SL, Karlsson L, Svensson S. Profile of resonant photoelectron spectra versus the spectral function width and photon frequency detuning Physical Review A. 70: 32708. DOI: 10.1103/Physreva.70.032708 |
0.365 |
|
| 2004 |
Gel’mukhanov F, Kimberg V, Ågren H. Structure determination through measurements of Doppler-split Auger resonances in fixed-in-space molecules Physical Review A. 69. DOI: 10.1103/Physreva.69.020501 |
0.339 |
|
| 2004 |
Minaev B, Tunell I, Salek P, Loboda O, Vahtras O, Ågren H. Singlet–triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory Molecular Physics. 102: 1391-1406. DOI: 10.1080/00268970410001668435 |
0.345 |
|
| 2004 |
Sylvester-Hvid KO, Mikkelsen KV, Norman P, Jonsson D, Ågren H. Sign Change of Hyperpolarizabilities of Solvated Water, Revised: Effects of Equilibrium and Nonequilibrium Solvation† The Journal of Physical Chemistry A. 108: 8961-8965. DOI: 10.1021/Jp048697O |
0.691 |
|
| 2004 |
Baev A, Rubio-Pons O, Gel'mukhano F, Ågren H. Optical Limiting Properties of Zinc- and Platinum-Based Organometallic Compounds The Journal of Physical Chemistry A. 108: 7406-7416. DOI: 10.1021/Jp040078S |
0.351 |
|
| 2004 |
Guo J, Luo Y, Augustsson A, Kashtanov S, Rubensson J, Shuh D, Zhuang V, Ross P, Ågren H, Nordgren J. The molecular structure of alcohol-water mixtures determined by soft-X-ray absorption and emission spectroscopy Journal of Electron Spectroscopy and Related Phenomena. 137: 425-428. DOI: 10.1016/J.Elspec.2004.02.094 |
0.393 |
|
| 2004 |
Feifel R, Baev A, Gel’mukhanov F, Ågren H, Andersson M, Öhrwall G, Piancastelli MN, Miron C, Sorensen SL, Brito ANd, Björneholm O, Karlsson L, Svensson S. Role of stray light in the formation of high-resolution resonant photoelectron spectra : an experimental and theoretical study of N-2 Journal of Electron Spectroscopy and Related Phenomena. 134: 49-65. DOI: 10.1016/J.Elspec.2003.09.007 |
0.337 |
|
| 2004 |
Birgerson J, Keil M, Luo Y, Svensson S, Ågren H, Salaneck W. A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations Chemical Physics Letters. 392: 100-104. DOI: 10.1016/J.Cplett.2004.05.054 |
0.407 |
|
| 2004 |
Gel’mukhanov F, Kimberg V, Ågren H. X-ray Doppler spectroscopy of ultrafast fragmentation Chemical Physics. 299: 253-258. DOI: 10.1016/J.Chemphys.2003.11.017 |
0.348 |
|
| 2004 |
Minaev B, Loboda O, Vahtras O, Ruud K, Ågren H. Solvent effects on optically detected magnetic resonance in triplet spin labels Theoretical Chemistry Accounts. 111: 168-175. DOI: 10.1007/S00214-003-0532-5 |
0.71 |
|
| 2003 |
Guo JH, Luo Y, Augustsson A, Kashtanov S, Rubensson JE, Shuh DK, Agren H, Nordgren J. Molecular structure of alcohol-water mixtures. Physical Review Letters. 91: 157401. PMID 14611492 DOI: 10.1103/Physrevlett.91.157401 |
0.388 |
|
| 2003 |
Jansík B, Schimmelpfennig B, Ågren H. Relativistic study of vuv radiation properties from Kr-Xe gas mixtures Physical Review A. 67. DOI: 10.1103/Physreva.67.042501 |
0.333 |
|
| 2003 |
Baev A, Feifel R, Gel'Mukhanov F, Agren H, Piancastelli MN, Bässler M, Miron C, Sorensen SL, Brito ANd, Björneholm O, Karlsson L, Svensson S. Geometrical information on core-excited states obtained from interference quenching of vibrational states in resonant x-ray photoemission Physical Review A. 67: 22713. DOI: 10.1103/Physreva.67.022713 |
0.358 |
|
| 2003 |
RUBIO-PONS O, LOBODA O, MINAEV B, SCHIMMELPFENNIG B, VAHTRAS O, ÅGREN H. CASSCF calculations of triplet state properties: applications to benzene derivatives Molecular Physics. 101: 2103-2114. DOI: 10.1080/0026897031000109248 |
0.352 |
|
| 2003 |
MINAEV B, LOBODA O, RINKEVICIUS Z, VAHTRAS O, ÅGREN H. Fine and hyperfine structure in three low-lying3Σ+states of molecular hydrogen Molecular Physics. 101: 2335-2346. DOI: 10.1080/0026897031000108041 |
0.323 |
|
| 2003 |
Tunell I, Rinkevicius Z, Vahtras O, Sałek P, Helgaker T, Ågren H. Density functional theory of nonlinear triplet response properties with applications to phosphorescence The Journal of Chemical Physics. 119: 11024-11034. DOI: 10.1063/1.1622926 |
0.601 |
|
| 2003 |
Rinkevicius Z, Telyatnyk L, Sałek P, Vahtras O, Ågren H. Restricted density-functional linear response theory calculations of electronic g-tensors The Journal of Chemical Physics. 119: 10489-10496. DOI: 10.1063/1.1620497 |
0.368 |
|
| 2003 |
Loboda O, Minaev B, Vahtras O, Rudd K, Agren H. Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses Journal of Chemical Physics. 119: 3120-3129. DOI: 10.1063/1.1589732 |
0.349 |
|
| 2003 |
Rinkevicius Z, Tunell I, Sałek P, Vahtras O, Ågren H. Restricted density functional theory of linear time-dependent properties in open-shell molecules The Journal of Chemical Physics. 119: 34-46. DOI: 10.1063/1.1577329 |
0.373 |
|
| 2003 |
Guo J, Wang C, Luo Y, Ågren H. Influence of electron-acceptor strength on the resonant two-photon absorption cross sections of diphenylaminofluorene-based chromophores Phys. Chem. Chem. Phys.. 5: 3869-3873. DOI: 10.1039/B307732B |
0.431 |
|
| 2003 |
Sałek P, Baev A, Gel'mukhanov F, Ågren H. Dynamical properties of X-ray Raman scattering Phys. Chem. Chem. Phys.. 5: 1-11. DOI: 10.1039/B209717F |
0.352 |
|
| 2003 |
Privalov T, Gel’mukhanov F, Ågren H. X-Ray absorption and photoionization of laser excited molecules Journal of Electron Spectroscopy and Related Phenomena. 129: 43-54. DOI: 10.1016/S0368-2048(02)00305-5 |
0.37 |
|
| 2003 |
Loboda O, Minaev B, Vahtras O, Schimmelpfennig B, Ågren H, Ruud K, Jonsson D. Ab initio calculations of zero-field splitting parameters in linear polyacenes Chemical Physics. 286: 127-137. DOI: 10.1016/S0301-0104(02)00914-X |
0.788 |
|
| 2003 |
Jansik B, Schimmelpfennig B, Norman P, Macak P, Ågren H, Ohta K. Relativistic effects on linear and non-linear polarizabilities of the furan homologues Journal of Molecular Structure: Theochem. 633: 237-246. DOI: 10.1016/S0166-1280(03)00278-1 |
0.336 |
|
| 2003 |
Cronstrand P, Luo Y, Norman P, Ågren H. Ab initio calculations of three-photon absorption Chemical Physics Letters. 375: 233-239. DOI: 10.1016/S0009-2614(03)00826-1 |
0.465 |
|
| 2003 |
Sałek P, Vahtras O, Guo J, Luo Y, Helgaker T, Ågren H. Calculations of two-photon absorption cross sections by means of density-functional theory Chemical Physics Letters. 374: 446-452. DOI: 10.1016/S0009-2614(03)00681-X |
0.651 |
|
| 2003 |
Rizzo A, Ruud K, Helgaker T, Sałek P, Ågren H, Vahtras O. Sternheimer shieldings and EFG polarizabilities: a density-functional theory study Chemical Physics Letters. 372: 377-385. DOI: 10.1016/S0009-2614(03)00410-X |
0.763 |
|
| 2003 |
Kashtanov S, Rubio-Pons O, Luo Y, Ågren H, Stafström S, Csillag S. Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy Chemical Physics Letters. 371: 98-104. DOI: 10.1016/S0009-2614(03)00176-3 |
0.427 |
|
| 2002 |
Feifel R, Gel'mukhanov F, Baev A, Agren H, Piancastelli MN, Bässler M, Miron C, Sorensen SL, Naves De Brito A, Björneholm O, Karlsson L, Svensson S. Interference quenching of nu(")=1 vibrational line in resonant photoemission of N2: a possibility to obtain geometrical information on the core-excited state. Physical Review Letters. 89: 103002. PMID 12225189 DOI: 10.1103/Physrevlett.89.103002 |
0.331 |
|
| 2002 |
Guo JH, Luo Y, Augustsson A, Rubensson JE, Såthe C, Agren H, Siegbahn H, Nordgren J. X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water. Physical Review Letters. 89: 137402. PMID 12225062 DOI: 10.1103/Physrevlett.89.137402 |
0.408 |
|
| 2002 |
Minaev B, Loboda O, Vahtras O, Agren H, Bilan E. Physical properties and spectra of IO, IO- and HOI studied by ab initio methods. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 1039-53. PMID 11942391 DOI: 10.1016/S1386-1425(01)00580-7 |
0.403 |
|
| 2002 |
Gel'mukhanov F, Baev A, Macák P, Luo Y, Ågren H. Dynamics of two-photon absorption by molecules and solutions Journal of the Optical Society of America B. 19: 937. DOI: 10.1364/Josab.19.000937 |
0.44 |
|
| 2002 |
Carniato S, Dufour G, Luo Y, Ågren H. Ab initio study of the Cu 2p and 3s core-level XPS spectra of copper phthalocyanine Physical Review B. 66: 45105. DOI: 10.1103/Physrevb.66.045105 |
0.454 |
|
| 2002 |
Baev A, Gel'mukhanov F, Salek P, Agren H, Ueda K, Fanis Ad, Okada K, Sörensen SR. Doppler interference in dissociative resonant photoemission Physical Review A. 66. DOI: 10.1103/Physreva.66.022509 |
0.393 |
|
| 2002 |
Cronstrand P, Luo Y, Ågren H. Effects of dipole alignment and channel interference on two-photon absorption cross sections of two-dimensional charge-transfer systems The Journal of Chemical Physics. 117: 11102-11106. DOI: 10.1063/1.1522408 |
0.388 |
|
| 2002 |
Sałek P, Vahtras O, Helgaker T, Ågren H. Density-functional theory of linear and nonlinear time-dependent molecular properties The Journal of Chemical Physics. 117: 9630-9645. DOI: 10.1063/1.1516805 |
0.618 |
|
| 2002 |
Baev A, Gel’mukhanov F, Macák P, Luo Y, Ågren H. General theory for pulse propagation in two-photon active media The Journal of Chemical Physics. 117: 6214-6220. DOI: 10.1063/1.1499719 |
0.407 |
|
| 2002 |
Norman P, Schimmelpfennig B, Ruud K, Jensen HJA, Ågren H. Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory The Journal of Chemical Physics. 116: 6914-6923. DOI: 10.1063/1.1463437 |
0.693 |
|
| 2002 |
Jansik B, Meras AMJSd, Schimmelpfennig B, Ågren H. A coupled-cluster study of lanthanum trihalide structures Journal of the Chemical Society-Dalton Transactions. 4603-4606. DOI: 10.1039/B205926F |
0.318 |
|
| 2002 |
Engström M, Vaara J, Schimmelpfennig B, Ågren H. Density Functional Theory Calculations of Electron Paramagnetic Resonance Parameters of a Nitroxide Spin Label in Tissue Factor and Factor VIIa Protein Complex The Journal of Physical Chemistry B. 106: 12354-12360. DOI: 10.1021/Jp022070T |
0.323 |
|
| 2002 |
Kaznacheyev K, Osanna A, Jacobsen C, Plashkevych O, Vahtras O, Agren H, Carravetta V, Hitchcock AP. Innershell absorption spectroscopy of amino acids Journal of Physical Chemistry A. 106: 3153-3168. DOI: 10.1021/Jp013385W |
0.302 |
|
| 2002 |
Jansik B, Schimmelpfennig B, Norman P, Mochizuki Y, Luo Y, Ågren H. Size, Order, and Dimensional Relations for Silicon Cluster Polarizabilities The Journal of Physical Chemistry A. 106: 395-399. DOI: 10.1021/Jp012654F |
0.398 |
|
| 2002 |
Vahtras O, Loboda O, Minaev B, Ågren H, Ruud K. Ab initio calculations of zero-field splitting parameters Chemical Physics. 279: 133-142. DOI: 10.1016/S0301-0104(02)00451-2 |
0.644 |
|
| 2002 |
Cronstrand P, Luo Y, Ågren H. Erratum to: Generalized few-state models for two-photon absorption of conjugated molecules [Chem. Phys. Lett. 352 (2002) 262–269] Chemical Physics Letters. 363: 198. DOI: 10.1016/S0009-2614(02)01111-9 |
0.43 |
|
| 2002 |
Carravetta V, Ågren H. An ab initio method for computing multi-atom resonant photoemission Chemical Physics Letters. 354: 100-108. DOI: 10.1016/S0009-2614(02)00114-8 |
0.341 |
|
| 2002 |
Cronstrand P, Luo Y, Ågren H. Generalized few-state models for two-photon absorption of conjugated molecules Chemical Physics Letters. 352: 262-269. DOI: 10.1016/S0009-2614(01)01454-3 |
0.431 |
|
| 2001 |
Privalov T, Gel’mukhanov F, Ågren H. X-ray Raman scattering from molecules and solids in the framework of the Mahan-Nozières-De Dominicis model Physical Review B. 64. DOI: 10.1103/Physrevb.64.165116 |
0.314 |
|
| 2001 |
Privalov T, Gel’mukhanov F, Ågren H. Role of relaxation and time-dependent formation of x-ray spectra Physical Review B. 64. DOI: 10.1103/Physrevb.64.165115 |
0.358 |
|
| 2001 |
Carniato S, Luo Y, Ågren H. Theoretical study of the near-edge Cu L x-ray absorption spectrum of copper phthalocyanine Physical Review B. 63: 85105. DOI: 10.1103/Physrevb.63.085105 |
0.401 |
|
| 2001 |
Gel'mukhanov F, Salek P, Ågren H. Vibrationally resolved core-photoelectron spectroscopy as an infinite-slit interferometry Physical Review A. 64: 12504. DOI: 10.1103/Physreva.64.012504 |
0.359 |
|
| 2001 |
Plashkevych O, Snis A, Yang L, Ågren H, Matar SF. Near-Edge X-ray Absorption Spectra of Carbon-Nitride Molecules and Solids Physica Scripta. 63: 70-86. DOI: 10.1088/0031-8949/63/1/010 |
0.344 |
|
| 2001 |
Hellgren N, Guo J, Såthe C, Agui A, Nordgren J, Luo Y, Ågren H, Sundgren J. Nitrogen bonding structure in carbon nitride thin films studied by soft x-ray spectroscopy Applied Physics Letters. 79: 4348-4350. DOI: 10.1063/1.1428108 |
0.407 |
|
| 2001 |
Kolczewski C, Püttner R, Plashkevych O, Ågren H, Staemmler V, Martins M, Snell G, Schlachter AS, Sant’Anna M, Kaindl G, Pettersson LGM. Detailed study of pyridine at the C 1sand N 1sionization thresholds: The influence of the vibrational fine structure The Journal of Chemical Physics. 115: 6426-6437. DOI: 10.1063/1.1397797 |
0.376 |
|
| 2001 |
Wang C, Macak P, Luo Y, Ågren H. Effects of π centers and symmetry on two-photon absorption cross sections of organic chromophores The Journal of Chemical Physics. 114: 9813-9820. DOI: 10.1063/1.1371258 |
0.432 |
|
| 2001 |
Jonsson D, Norman P, Ågren H, Rizzo A, Coriani S, Ruud K. The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study The Journal of Chemical Physics. 114: 8372-8381. DOI: 10.1063/1.1364678 |
0.755 |
|
| 2001 |
Munn RW, Luo Y, Macák P, Ågren H. Role of the cavity field in nonlinear optical response in the condensed phase The Journal of Chemical Physics. 114: 3105-3108. DOI: 10.1063/1.1343082 |
0.378 |
|
| 2001 |
Cronstrand P, Christiansen O, Norman P, Ågren H. Ab initio modeling of excited state absorption of polyenes Physical Chemistry Chemical Physics. 3: 2567-2575. DOI: 10.1039/B101627J |
0.391 |
|
| 2001 |
O'Shea JN, Schnadt J, Brühwiler PA, Hillesheimer H, Mårtensson N, Patthey L, Krempasky J, Wang C, Luo Y, Ågren H. Hydrogen-bond induced surface core-level shift in isonicotinic acid Journal of Physical Chemistry B. 105: 1917-1920. DOI: 10.1021/Jp003675X |
0.373 |
|
| 2001 |
Carravetta V, Plashkevych O, Ågren H. A screened static-exchange potential for core electron excitations Chemical Physics. 263: 231-242. DOI: 10.1016/S0301-0104(00)00322-0 |
0.334 |
|
| 2001 |
Cronstrand P, Ågren H. Assignment and convergence of IR spectra for a sequence of polypyridine oligomers Advances in Quantum Chemistry. 40: 213-223. DOI: 10.1016/S0065-3276(01)40017-7 |
0.335 |
|
| 2001 |
Minaev BF, Ågren H. Spin uncoupling in chemical reactions Advances in Quantum Chemistry. 40: 191-211. DOI: 10.1016/S0065-3276(01)40016-5 |
0.318 |
|
| 2001 |
Gel'mukhanov F, Baev A, Luo Y, Ågren H. Resonant X-ray Raman scattering from dense gases and solutions Chemical Physics Letters. 346: 437-442. DOI: 10.1016/S0009-2614(01)00930-7 |
0.421 |
|
| 2001 |
Sałek P, Carravetta V, Gel'mukhanov F, Ågren H, Schimmelpfennig B, Piancastelli M, Sorensen L, Feifel R, Hjelte I, Bässler M, Svensson S, Björneholm O, Naves de Brito A. Dynamical suppression of atomic peaks in resonant dissociative photoemission Chemical Physics Letters. 343: 332-338. DOI: 10.1016/S0009-2614(01)00667-4 |
0.301 |
|
| 2001 |
Luo Y, Ågren H, Keil M, Friedlein R, Salaneck W. A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene Chemical Physics Letters. 337: 176-180. DOI: 10.1016/S0009-2614(01)00181-6 |
0.452 |
|
| 2000 |
Gel’mukhanov F, Privalov T, Ågren H. Temperature dependence and Debye-Waller factors for resonant x-ray Raman scattering in solids Physical Review B. 62: 13996-14005. DOI: 10.1103/Physrevb.62.13996 |
0.301 |
|
| 2000 |
Luo Y, Norman P, Macak P, Ågren H. Nonlinear optical susceptibilities of fullerenes in the condensed phase Physical Review B. 61: 3060-3066. DOI: 10.1103/Physrevb.61.3060 |
0.37 |
|
| 2000 |
Sałek P, Fink RF, Gel'mukhanov F, Piancastelli MN, Feifer R, Bässler M, Sorensen SL, Miron C, Wang H, Hjelte I, Björneholm O, Ausmees A, Svensson S, Ågren H. Resonant x-ray Raman Scattering involving avoided crossings in the final-state potential-energy curves Physical Review A. 62: 62506. DOI: 10.1103/Physreva.62.062506 |
0.315 |
|
| 2000 |
Gel’mukhanov F, Cronstrand P, Ågren H. Resonant x-ray Raman scattering in a laser field Physical Review A. 61. DOI: 10.1103/Physreva.61.022503 |
0.314 |
|
| 2000 |
Gel’mukhanov F, Sałek P, Shalagin A, Ågren H. X-ray Raman scattering under pulsed excitation Journal of Chemical Physics. 112: 5593-5603. DOI: 10.1063/1.481134 |
0.311 |
|
| 2000 |
Macak P, Norman P, Luo Y, Ågren H. Modeling of dynamic molecular solvent properties using local and cavity field approaches The Journal of Chemical Physics. 112: 1868-1875. DOI: 10.1063/1.480750 |
0.383 |
|
| 2000 |
Macak P, Luo Y, Norman P, Ågren H. Electronic and vibronic contributions to two-photon absorption of molecules with multi-branched structures The Journal of Chemical Physics. 113: 7055-7061. DOI: 10.1063/1.1313559 |
0.451 |
|
| 2000 |
Privalov T, Plashkevych O, Gel’mukhanov F, Ågren H. Continuum modeling of multi-mode vibronic excitations in near-edge x-ray absorption fine structure spectra Journal of Chemical Physics. 113: 3734-3740. DOI: 10.1063/1.1287425 |
0.355 |
|
| 2000 |
Cronstrand P, Christiansen O, Norman P, Ågren H. Theoretical calculations of excited state absorption Physical Chemistry Chemical Physics. 2: 5357-5363. DOI: 10.1039/B006782M |
0.404 |
|
| 2000 |
Luo Y, Norman P, Macak P, Ågren H. Solvent-Induced Two-Photon Absorption of a Push−Pull Molecule† The Journal of Physical Chemistry A. 104: 4718-4722. DOI: 10.1021/Jp993803L |
0.415 |
|
| 2000 |
Engström M, Himo F, Gräslund A, Minaev B, Vahtras O, Agren H. Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations The Journal of Physical Chemistry A. 104: 5149-5153. DOI: 10.1021/Jp0006633 |
0.332 |
|
| 2000 |
Triguero L, Föhlisch A, Väterlein P, Hasselström J, Weinelt M, Pettersson LGM, Luo Y, Ågren H, Nilsson A. Direct Experimental Measurement of Donation/Back-Donation in Unsaturated Hydrocarbon Bonding to Metals Journal of the American Chemical Society. 122: 12310-12316. DOI: 10.1021/Ja0016710 |
0.457 |
|
| 2000 |
Plashkevych O, Ågren H, Karlsson L, Pettersson L. Calculations of valence electron binding energies using Kohn–Sham theory and transition potentials Journal of Electron Spectroscopy and Related Phenomena. 106: 51-63. DOI: 10.1016/S0368-2048(99)00086-9 |
0.351 |
|
| 2000 |
Ågren H, Gel’mukhanov F. Kramers–Heisenberg and Weisskopf–Wigner descriptions of resonant X-ray Raman scattering Journal of Electron Spectroscopy and Related Phenomena. 110: 153-178. DOI: 10.1016/S0368-2048(00)00162-6 |
0.317 |
|
| 2000 |
Plashkevych O, Privalov T, Ågren H, Carravetta V, Ruud K. On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands Chemical Physics. 260: 11-28. DOI: 10.1016/S0301-0104(00)00171-3 |
0.58 |
|
| 2000 |
Macak P, Luo Y, Ågren H. Simulations of vibronic profiles in two-photon absorption Chemical Physics Letters. 330: 447-456. DOI: 10.1016/S0009-2614(00)01096-4 |
0.396 |
|
| 2000 |
Plashkevych O, Ågren H, Carravetta V, Contini G, Polzonetti G. Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole Chemical Physics Letters. 327: 7-12. DOI: 10.1016/S0009-2614(00)00762-4 |
0.302 |
|
| 2000 |
Engström M, Himo F, Ågren H. Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase Chemical Physics Letters. 319: 191-196. DOI: 10.1016/S0009-2614(00)00144-5 |
0.309 |
|
| 1999 |
Yang L, Ågren H, Pettersson LGM, Guo J, Såthe C, Föhlisch A, Nilsson A, Nordgren J. Core Electron Spectroscopy of Chromium Hexacarbonyl. A Comparative Theoretical and Experimental Study Physica Scripta. 59: 138-146. DOI: 10.1238/Physica.Regular.059A00138 |
0.358 |
|
| 1999 |
Gunnelin K, Glans P, Rubensson J, Såthe C, Nordgren J, Li Y, Gel'mukhanov F, Ågren H. Bond-Length-Dependent Core Hole Localization Observed in Simple Hydrocarbons Physical Review Letters. 83: 1315-1318. DOI: 10.1103/Physrevlett.83.1315 |
0.343 |
|
| 1999 |
Nyberg M, Luo Y, Triguero L, Pettersson LGM, Ågren H. Core-hole effects in x-ray-absorption spectra of fullerenes Physical Review B. 60: 7956-7960. DOI: 10.1103/Physrevb.60.7956 |
0.403 |
|
| 1999 |
Privalov T, Gel’mukhanov F, Ågren H. Role of electron-phonon interaction in resonant x-ray Raman scattering by polymers and solids Physical Review B. 59: 9243-9258. DOI: 10.1103/Physrevb.59.9243 |
0.315 |
|
| 1999 |
Triguero L, Luo Y, Pettersson LGM, Ågren H, Väterlein P, Weinelt M, Föhlisch A, Hasselström J, Karis O, Nilsson A. Resonant soft-x-ray emission spectroscopy of surface adsorbates: Theory, computations, and measurements of ethylene and benzene on Cu(110) Physical Review B. 59: 5189-5200. DOI: 10.1103/Physrevb.59.5189 |
0.394 |
|
| 1999 |
Sałek P, Gel’mukhanov F, Ågren H. Wave-packet dynamics of resonant x-ray Raman scattering: Excitation near the ClLII,IIIedge of HCl Physical Review A. 59: 1147-1159. DOI: 10.1103/Physreva.59.1147 |
0.358 |
|
| 1999 |
Luo Y, Norman P, Macak P, Ågren H. Solvent effects on the polarizabilities and hyperpolarizabilities of conjugated polymers The Journal of Chemical Physics. 111: 9853-9858. DOI: 10.1063/1.480321 |
0.394 |
|
| 1999 |
Snis A, Matar SF, Plashkevych O, Ågren H. Core ionization energies of carbon–nitrogen molecules and solids The Journal of Chemical Physics. 111: 9678-9686. DOI: 10.1063/1.480300 |
0.344 |
|
| 1999 |
Norman P, Luo Y, Ågren H. Large two-photon absorption cross sections in two-dimensional, charge-transfer, cumulene-containing aromatic molecules The Journal of Chemical Physics. 111: 7758-7765. DOI: 10.1063/1.480111 |
0.418 |
|
| 1999 |
Norman P, Macak P, Luo Y, Ågren H. Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities The Journal of Chemical Physics. 110: 7960-7965. DOI: 10.1063/1.478700 |
0.419 |
|
| 1999 |
Sylvester-Hvid KO, Mikkelsen KV, Jonsson D, Norman P, Ågren H. Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model The Journal of Physical Chemistry A. 103: 8375-8383. DOI: 10.1021/Jp983271T |
0.681 |
|
| 1999 |
Gel'mukhanov F, Ågren H. Resonant X-ray Raman scattering Physics Reports. 312: 87-330. DOI: 10.1016/S0370-1573(99)00003-4 |
0.352 |
|
| 1999 |
Triguero L, Plashkevych O, Pettersson L, Ågren H. Separate state vs. transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts Journal of Electron Spectroscopy and Related Phenomena. 104: 195-207. DOI: 10.1016/S0368-2048(99)00008-0 |
0.359 |
|
| 1999 |
Magnuson M, Yang L, Guo J, Såthe C, Agui A, Nordgren J, Luo Y, Ågren H, Johansson N, Salaneck W, Horsburgh L, Monkman A. Resonant inelastic soft X-ray scattering spectra at the nitrogen and carbon K-edges of poly(pyridine-2,5-diyl) Journal of Electron Spectroscopy and Related Phenomena. 101: 573-578. DOI: 10.1016/S0368-2048(98)00354-5 |
0.445 |
|
| 1999 |
Minaev B, Ågren H. Ab initio study of the singlet–triplet transitions in hypobromous acid Journal of Molecular Structure: Theochem. 492: 53-66. DOI: 10.1016/S0166-1280(99)00084-6 |
0.353 |
|
| 1999 |
Norman P, Luo Y, Ågren H. Two-photon absorption in five-membered heteroaromatic oligomers Optics Communications. 168: 297-303. DOI: 10.1016/S0030-4018(99)00250-3 |
0.439 |
|
| 1999 |
Ruud K, Schimmelpfennig B, Ågren H. Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin–orbit Hamiltonian Chemical Physics Letters. 310: 215-221. DOI: 10.1016/S0009-2614(99)00712-5 |
0.684 |
|
| 1999 |
Mochizuki Y, Ågren H, Pettersson LG, Carravetta V. A theoretical investigation of sulphur K-shell X-ray absorption of cysteine Chemical Physics Letters. 309: 241-248. DOI: 10.1016/S0009-2614(99)00684-3 |
0.316 |
|
| 1999 |
Luo Y, Norman P, Ågren H. Nonlinear optical processes of spiroconjugated dimers Chemical Physics Letters. 303: 616-620. DOI: 10.1016/S0009-2614(99)00267-5 |
0.397 |
|
| 1998 |
Luo Y, Norman P, Ågren H, Sylvester-Hvid KO, Mikkelsen KV. Dielectric and optical properties of pure liquids by means ofab initioreaction field theory Physical Review E. 57: 4778-4785. DOI: 10.1103/Physreve.57.4778 |
0.407 |
|
| 1998 |
Triguero L, Pettersson LGM, Ågren H. Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory Physical Review B. 58: 8097-8110. DOI: 10.1103/Physrevb.58.8097 |
0.416 |
|
| 1998 |
Gunnelin K, Glans P, Skytt P, Guo J, Nordgren J, Ågren H. Assigning x-ray absorption spectra by means of soft-x-ray emission spectroscopy Physical Review A. 57: 864-872. DOI: 10.1103/Physreva.57.864 |
0.304 |
|
| 1998 |
Gel’mukhanov F, Ågren H, Sałek P. Doppler effects in resonant x-ray Raman scattering Physical Review A. 57: 2511-2526. DOI: 10.1103/Physreva.57.2511 |
0.312 |
|
| 1998 |
Jonsson D, Norman P, Ågren H, Luo Y, Sylvester-Hvid KO, Mikkelsen KV. Excited state polarizabilities in solution obtained by cubic response theory: Calculations on para-, ortho-, and meta-nitroaniline The Journal of Chemical Physics. 109: 6351-6357. DOI: 10.1063/1.477277 |
0.732 |
|
| 1998 |
Sylvester-Hvid KO, Mikkelsen KV, Jonsson D, Norman P, Ågren H. Nonlinear optical response of molecules in a nonequilibrium solvation model The Journal of Chemical Physics. 109: 5576-5584. DOI: 10.1063/1.477175 |
0.689 |
|
| 1998 |
Gel’mukhanov F, Privalov T, Ågren H. Soft and hard x-ray Raman scattering by oriented symmetrical molecules: Selection rules, interference, and dephasing mechanisms Journal of Chemical Physics. 109: 5060-5069. DOI: 10.1063/1.477120 |
0.316 |
|
| 1998 |
Luo Y, Norman P, Ågren H. A semiclassical approximation model for properties of molecules in solution The Journal of Chemical Physics. 109: 3589-3595. DOI: 10.1063/1.476955 |
0.398 |
|
| 1998 |
Norman P, Luo Y, Ågren H. Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids: Calculations on methanol The Journal of Chemical Physics. 109: 3580-3588. DOI: 10.1063/1.476954 |
0.443 |
|
| 1998 |
Carravetta V, Plashkevych O, Ågren H. A theoretical study of the near-edge x-ray absorption spectra of some larger amino acids The Journal of Chemical Physics. 109: 1456-1464. DOI: 10.1063/1.476696 |
0.333 |
|
| 1998 |
Vaara J, Ruud K, Vahtras O, Ågren H, Jokisaari J. Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors The Journal of Chemical Physics. 109: 1212-1222. DOI: 10.1063/1.476672 |
0.665 |
|
| 1998 |
Jonsson D, Norman P, Ruud K, Ågren H, Helgaker T. Electric and magnetic properties of fullerenes The Journal of Chemical Physics. 109: 572-577. DOI: 10.1063/1.476593 |
0.807 |
|
| 1998 |
Ruud K, Jonsson D, Norman P, Ågren H, Saue T, Jensen HJA, Dahle P, Helgaker T. Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules The Journal of Chemical Physics. 108: 7973-7979. DOI: 10.1063/1.476237 |
0.803 |
|
| 1998 |
Guo JH, Magnuson M, Såthe C, Nordgren J, Yang L, Luo Y, Ågren H, Xing KZ, Johansson N, Salaneck WR, Daik R, Feast WJ. Resonant and nonresonant x-ray scattering spectra of some poly(phenylenevinylene)s Journal of Chemical Physics. 108: 5990-5996. DOI: 10.1063/1.476011 |
0.395 |
|
| 1998 |
Norman P, Luo Y, Jonsson D, Ågren H. Response to “Comment on ‘The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models’ ” [J. Chem. Phys. 108, 4355 (1998)] The Journal of Chemical Physics. 108: 4358-4360. DOI: 10.1063/1.475846 |
0.682 |
|
| 1998 |
Triguero L, Pettersson LGM, Minaev B, Ågren H. Spin uncoupling in surface chemisorption of unsaturated hydrocarbons The Journal of Chemical Physics. 108: 1193-1205. DOI: 10.1063/1.475481 |
0.302 |
|
| 1998 |
Ruud K, Ågren H, Dahle P, Helgaker T, Rizzo A, Coriani S, Koch H, Sylvester-Hvid KO, Mikkelsen KV. The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model The Journal of Chemical Physics. 108: 599-603. DOI: 10.1063/1.475422 |
0.737 |
|
| 1998 |
Minaev BF, Ågren H. Response theory calculations of the singlet–triplet transition probabilities in the HOCl molecule Journal of the Chemical Society, Faraday Transactions. 94: 2061-2067. DOI: 10.1039/A802307G |
0.415 |
|
| 1998 |
Triguero L, Pettersson LGM, Ågren H. Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory The Journal of Physical Chemistry A. 102: 10599-10607. DOI: 10.1021/Jp980824R |
0.416 |
|
| 1998 |
Luo Y, Ruud K, Norman P, Jonsson D, Ågren H. Saturation of the Optical Band Gap and Properties of Five-Membered Heteroaromatic Oligomers The Journal of Physical Chemistry B. 102: 1710-1712. DOI: 10.1021/Jp9806056 |
0.774 |
|
| 1998 |
Luo Y, Norman P, Ågren H. Onsager Reaction Field Description of Optical Properties of Octupolar Molecules in Solution Journal of the American Chemical Society. 120: 11188-11189. DOI: 10.1021/Ja981601H |
0.386 |
|
| 1998 |
Luo Y, Lindgren M, Ågren H. Nonlinear optical properties of multi-dimensional charge transfer functional groups in molecules designed for liquid crystals Optical Materials. 9: 216-219. DOI: 10.1016/S0925-3467(97)00080-3 |
0.404 |
|
| 1998 |
Yang L, Ågren H, Carravetta V, Vahtras O, Karlsson L, Wannberg B, Holland D, MacDonald M. Energy-dependent valence photoelectron spectra of SF6. Ab initio calculations and measurements Journal of Electron Spectroscopy and Related Phenomena. 94: 163-179. DOI: 10.1016/S0368-2048(98)00085-1 |
0.384 |
|
| 1998 |
Engström M, Minaev B, Vahtras O, Ågren H. Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state Chemical Physics. 237: 149-158. DOI: 10.1016/S0301-0104(98)00188-8 |
0.351 |
|
| 1998 |
Minaev BF, Ågren H. Spin–orbit coupling in oxygen containing diradicals Journal of Molecular Structure: Theochem. 434: 193-206. DOI: 10.1016/S0166-1280(98)00094-3 |
0.323 |
|
| 1998 |
Pettersson L, Ågren H, Luo Y, Triguero L. Benzene adsorbed on Cu(110): theoretical X-ray absorption, emission and shake calculations Surface Science. 408: 1-20. DOI: 10.1016/S0039-6028(98)00085-5 |
0.434 |
|
| 1998 |
Norman P, Luo Y, Ågren H. Structure-to-property relations for two-photon absorption of hydrocarbon oligomers Chemical Physics Letters. 296: 8-18. DOI: 10.1016/S0009-2614(98)01008-2 |
0.461 |
|
| 1998 |
Minaev B, Vaara J, Ruud K, Vahtras O, Ågren H. Internuclear distance dependence of the spin–orbit coupling contributions to proton NMR chemical shifts Chemical Physics Letters. 295: 455-461. DOI: 10.1016/S0009-2614(98)00981-6 |
0.668 |
|
| 1998 |
Jonsson D, Luo Y, Ruud K, Norman P, Ågren H. Calculations of circular intensity differences in electric-field-induced second harmonic generation Chemical Physics Letters. 288: 371-376. DOI: 10.1016/S0009-2614(98)00301-7 |
0.803 |
|
| 1998 |
Ruud K, Ågren H, Helgaker T, Dahle P, Koch H, Taylor PR. The Hartree–Fock magnetizability of C60 Chemical Physics Letters. 285: 205-209. DOI: 10.1016/S0009-2614(98)00042-6 |
0.759 |
|
| 1998 |
Luo Y, Norman P, Ruud K, Ågren H. Molecular length dependence of optical properties of hydrocarbon oligomers Chemical Physics Letters. 285: 160-163. DOI: 10.1016/S0009-2614(98)00026-8 |
0.669 |
|
| 1997 |
Yang L, Vahtras O, Ågren H, Carravetta V. Density-of-states
vs.
cross-section interpretations of valence photoelectron spectra Europhysics Letters (Epl). 39: 389-394. DOI: 10.1209/Epl/I1997-00367-8 |
0.321 |
|
| 1997 |
Gelmukhanov F, Privalov T, Ågren H. Restoration of selection rules in nonadiabatic resonant inelastic x-ray scattering Journal of Experimental and Theoretical Physics. 85: 20-26. DOI: 10.1134/1.558310 |
0.333 |
|
| 1997 |
Björneholm O, Sundin S, Svensson S, Marinho RRT, Naves de Brito A, Gel'mukhanov F, Ågren H. Femtosecond Dissociation of Core-Excited HCl Monitored by Frequency Detuning Physical Review Letters. 79: 3150-3153. DOI: 10.1103/Physrevlett.79.3150 |
0.334 |
|
| 1997 |
Sundin S, Kh. Gel'mukhanov F, Ågren H, Osborne SJ, Kikas A, Björneholm O, Ausmees A, Svensson S. Collapse of Vibrational Structure in the Auger Resonant Raman Spectrum of CO by Frequency Detuning Physical Review Letters. 79: 1451-1454. DOI: 10.1103/Physrevlett.79.1451 |
0.319 |
|
| 1997 |
Gel’mukhanov F, Ågren H. Theory Of Resonant Elastic X-Ray Scattering By Free Molecules Physical Review A. 56: 2676-2684. DOI: 10.1103/Physreva.56.2676 |
0.364 |
|
| 1997 |
Gel’mukhanov F, Privalov T, Ågren H. Collapse of vibrational structure in spectra of resonant x-ray Raman scattering Physical Review A. 56: 256-264. DOI: 10.1103/Physreva.56.256 |
0.353 |
|
| 1997 |
Luo Y, Vahtras O, Gel'mukhanov F, ̊Agren H. Theory of natural circular dichroism in x-ray Raman scattering from molecules Physical Review A. 55: 2716-2722. DOI: 10.1103/Physreva.55.2716 |
0.42 |
|
| 1997 |
Skytt P, Glans P, Gunnelin K, Guo J, Nordgren J, Luo Y, Ågren H. Role of screening and angular distributions in resonant x-ray emission of CO Physical Review A. 55: 134-145. DOI: 10.1103/Physreva.55.134 |
0.406 |
|
| 1997 |
Vahtras O, Ågren H, Carravetta V. Natural circular dichroism in non-resonant x-ray emission Journal of Physics B: Atomic, Molecular and Optical Physics. 30: 1493-1501. DOI: 10.1088/0953-4075/30/6/017 |
0.368 |
|
| 1997 |
Sundin S, Gel'mukhanov FK, Osborne SJ, Björneholm O, Ausmees A, Kikas A, Sorensen SL, Brito ANd, Marinho RRT, Svensson S, Ågren H. Auger decay of core-excited higher Rydberg states of carbon monoxide Journal of Physics B: Atomic, Molecular and Optical Physics. 30: 4267-4278. DOI: 10.1088/0953-4075/30/19/016 |
0.32 |
|
| 1997 |
Cesar A, Gel’mukhanov F, Luo Y, Ågren H, Skytt P, Glans P, Guo J, Gunnelin K, Nordgren J. Erratum: “Resonant x-ray scattering beyond the Born–Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide” [J. Chem. Phys. 106, 3439 (1997)] Journal of Chemical Physics. 107: 2699-2699. DOI: 10.1063/1.475329 |
0.39 |
|
| 1997 |
Norman P, Luo Y, Ågren H. Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model The Journal of Chemical Physics. 107: 9535-9541. DOI: 10.1063/1.475250 |
0.386 |
|
| 1997 |
Norman P, Luo Y, Jonsson D, Ågren H, Sylvester-Hvid KO, Mikkelsen KV. Hyperpolarizability depolarization ratios of nitroanilines The Journal of Chemical Physics. 107: 9063-9066. DOI: 10.1063/1.475196 |
0.673 |
|
| 1997 |
Cesar A, Gel’mukhanov F, Luo Y, Ågren H, Skytt P, Glans P, Guo J, Gunnelin K, Nordgren J. Resonant x-ray scattering beyond the Born–Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide The Journal of Chemical Physics. 106: 3439-3456. DOI: 10.1063/1.474111 |
0.468 |
|
| 1997 |
Norman P, Luo Y, Jonsson D, Ågren H. Ab initio calculations of the polarizability and the hyperpolarizability of C60 The Journal of Chemical Physics. 106: 8788-8791. DOI: 10.1063/1.473961 |
0.705 |
|
| 1997 |
Jonsson D, Norman P, Vahtras O, Ågren H, Rizzo A. The hypermagnetizability of molecular oxygen The Journal of Chemical Physics. 106: 8552-8563. DOI: 10.1063/1.473910 |
0.712 |
|
| 1997 |
Norman P, Luo Y, Jonsson D, Ågren H. The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models The Journal of Chemical Physics. 106: 1827-1835. DOI: 10.1063/1.473338 |
0.677 |
|
| 1997 |
Yang L, Plachkevytch O, Ågren H, Pettersson LG. Calculations of NEXAFS Spectra of Substituted Benzenes Le Journal De Physique Iv. 7: C2-227-C2-228. DOI: 10.1051/Jp4/1997174 |
0.357 |
|
| 1997 |
Agren H, Pettersson LG, Carravetta V, Luo Y, Yang L, Vahtras O. Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers Le Journal De Physique Iv. 7: C2-515-C2-516. DOI: 10.1051/Jp4/1997076 |
0.438 |
|
| 1997 |
Yang L, Ågren H, Carravetta V. Theoretical investigation of UV photoelectron spectra of pyridine compound molecules Journal of Electron Spectroscopy and Related Phenomena. 87: 141-157. DOI: 10.1016/S0368-2048(97)00085-6 |
0.332 |
|
| 1997 |
Yang L, Ågren H, Pettersson LG, Carravetta V. On the initial and final state rules for predicting near-edge X-ray absorption intensities Journal of Electron Spectroscopy and Related Phenomena. 83: 209-216. DOI: 10.1016/S0368-2048(96)03098-8 |
0.347 |
|
| 1997 |
Jonsson D, Norman P, Ågren H. Single determinant calculations of excited state polarizabilities Chemical Physics. 224: 201-214. DOI: 10.1016/S0301-0104(97)00272-3 |
0.66 |
|
| 1997 |
Yang L, Ågren H. Can substituted benzenes be used as building blocks in core electron shake-up spectra? Chemical Physics. 222: 139-149. DOI: 10.1016/S0301-0104(97)00178-X |
0.362 |
|
| 1997 |
Plashkevych O, Yang L, Vahtras O, Ågren H, Petterson LG. Substituted benzenes as building blocks in near-edge X-ray absorption spectra Chemical Physics. 222: 125-137. DOI: 10.1016/S0301-0104(97)00177-8 |
0.348 |
|
| 1997 |
Norman P, Ågren H. Geometry optimization of core electron excited molecules Journal of Molecular Structure: Theochem. 401: 107-115. DOI: 10.1016/S0166-1280(96)04991-3 |
0.353 |
|
| 1997 |
Vahtras O, Minaev B, Ågren H. Ab initio calculations of electronic g-factors by means of multiconfiguration response theory Chemical Physics Letters. 281: 186-192. DOI: 10.1016/S0009-2614(97)01169-X |
0.389 |
|
| 1997 |
Luo Y, Ågren H, Mikkelsen KV. Unique determination of the cavity radius in Onsager reaction field theory Chemical Physics Letters. 275: 145-150. DOI: 10.1016/S0009-2614(97)00731-8 |
0.41 |
|
| 1997 |
Carravetta V, Plachkevytch O, Vahtras O, Ågren H. Ordinary and rotatory intensities for X-ray absorption at the C-1s edge of organic chiral molecules: propylene oxide and trans-1,2-dimethylcyclopropane Chemical Physics Letters. 275: 70-78. DOI: 10.1016/S0009-2614(97)00687-8 |
0.412 |
|
| 1997 |
Norman P, Jonsson D, Ågren H. Excited state properties through cubic response theory: polarizabilities of benzene and naphthalene Chemical Physics Letters. 268: 337-344. DOI: 10.1016/S0009-2614(97)00213-3 |
0.702 |
|
| 1997 |
Ågren H, Luo Y, Gel’mukhanov FK. Simulations of resonant X-ray emission spectra of molecules Applied Physics A. 65: 115-122. DOI: 10.1007/S003390050552 |
0.478 |
|
| 1996 |
Glans P, Gunnelin K, Skytt P, Guo J, Wassdahl N, Nordgren J, Ågren H, Gel'mukhanov FK, Warwick T, Rotenberg E. Resonant x-ray emission spectroscopy of molecular oxygen. Physical Review Letters. 76: 2448-2451. PMID 10060702 DOI: 10.1103/Physrevlett.76.2448 |
0.321 |
|
| 1996 |
Yang L, Ågren H. Core-electron shake-up spectra of polyenes: A theoretical study on size and site dependences and excitonic character. Physical Review B. 54: 13649-13655. PMID 9985279 DOI: 10.1103/Physrevb.54.13649 |
0.314 |
|
| 1996 |
Gel’mukhanov F, Ågren H. Raman, non-Raman, and anti-Raman dispersion in resonant x-ray scattering spectra of molecules. Physical Review A. 54: 3960-3970. PMID 9913943 DOI: 10.1103/Physreva.54.3960 |
0.316 |
|
| 1996 |
Gelmukhanov F, Ågren H. X-ray resonant scattering involving dissociative states. Physical Review A. 54: 379-393. PMID 9913488 DOI: 10.1103/Physreva.54.379 |
0.372 |
|
| 1996 |
Gel'mukhanov F, Ågren H, Svensson S, Aksela H, Aksela S. Theory of Auger spectra for molecular-field-split core levels. Physical Review A. 53: 1379-1387. PMID 9913027 DOI: 10.1103/Physreva.53.1379 |
0.377 |
|
| 1996 |
Luo Y, Ågren H, Gel’mukhanov F. Polarization anisotropy in resonant x-ray emission from molecules Physical Review A. 53: 1340-1348. PMID 9913023 DOI: 10.1103/Physreva.53.1340 |
0.404 |
|
| 1996 |
Gel'mukhanov F, Ågren H. X-ray Raman scattering involving electronic continuum resonances Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 2751-2762. DOI: 10.1088/0953-4075/29/13/012 |
0.342 |
|
| 1996 |
Yang L, Ågren H, Carravetta V, Pettersson LGM. Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds Physica Scripta. 54: 614-624. DOI: 10.1088/0031-8949/54/6/011 |
0.356 |
|
| 1996 |
Luo Y, Norman P, Jonsson D, Agren H. Ground and excited state hyperpolarizabilities of cis trans and diphenyl polyenes Molecular Physics. 89: 1409-1421. DOI: 10.1080/002689796173264 |
0.695 |
|
| 1996 |
Jonsson D, Norman P, Ågren H. Cubic response functions in the multiconfiguration self‐consistent field approximation The Journal of Chemical Physics. 105: 6401-6419. DOI: 10.1063/1.472493 |
0.672 |
|
| 1996 |
Gel’mukhanov F, Yang L, Ågren H. Theory of x‐ray emission of conjugated molecules Journal of Chemical Physics. 105: 5224-5232. DOI: 10.1063/1.472365 |
0.361 |
|
| 1996 |
Jonsson D, Norman P, Luo Y, Ågren H. Response theory for static and dynamic polarizabilities of excited states The Journal of Chemical Physics. 105: 581-587. DOI: 10.1063/1.471911 |
0.705 |
|
| 1996 |
Plachkevytch O, Minaev B, Ågren H. Paramagnetic Exchange Spin-Catalysis of the Cis−Trans Isomerization of Substituted Ethylenes The Journal of Physical Chemistry. 100: 8308-8315. DOI: 10.1021/Jp9535349 |
0.317 |
|
| 1996 |
Ågren H, Luo Y, Gelmukhanov F, Jensen HJA. Screening in resonant X-ray emission of molecules Journal of Electron Spectroscopy and Related Phenomena. 82: 125-134. DOI: 10.1016/S0368-2048(96)03041-1 |
0.431 |
|
| 1996 |
Yang L, Ågren H, Carravetta V. Orbital interpretations of carbonyl shake-up spectra Journal of Molecular Structure: Theochem. 388: 221-229. DOI: 10.1016/S0166-1280(96)80035-2 |
0.348 |
|
| 1996 |
Ågren H, Vahtras O, Minaev B. Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules Advances in Quantum Chemistry. 27: 71-162. DOI: 10.1016/S0065-3276(08)60251-8 |
0.376 |
|
| 1996 |
Carravetta V, Pettersson LG, Vahtras O, Ågren H. Self-consistent field calculations of X-ray emission spectra of surface adsorbates: COCu(100) Surface Science. 369: 146-158. DOI: 10.1016/S0039-6028(96)00873-4 |
0.392 |
|
| 1996 |
Gel'mukhanov F, Ågren H, Neeb M, Rubensson J, Bringer A. Integral properties of channel interference in resonant X-ray scattering Physics Letters A. 211: 101-108. DOI: 10.1016/0375-9601(95)00919-1 |
0.319 |
|
| 1996 |
Minaev B, Vahtras O, Ågren H. Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+-X3Σg− transition probability using multiconfiguration response theory Chemical Physics. 208: 299-311. DOI: 10.1016/0301-0104(96)00126-7 |
0.36 |
|
| 1996 |
Norman P, Jonsson D, Vahtras O, Ågren H. Non-linear electric and magnetic properties obtained from cubic response functions in the random phase approximation Chemical Physics. 203: 23-42. DOI: 10.1016/0301-0104(95)00419-X |
0.689 |
|
| 1996 |
Pettersson LG, Ågren H, Vahtras O, Carravetta V. Cluster modelling of core electron photoabsorption of CO adsorbed on Cu(100) Surface Science. 365: 581-590. DOI: 10.1016/0039-6028(96)00752-2 |
0.375 |
|
| 1996 |
Ågren H, Yang L, Carravetta V, Pettersson LG. On the interpretation of the NEXAFS spectrum of molecular oxygen Chemical Physics Letters. 259: 21-27. DOI: 10.1016/0009-2614(96)00726-9 |
0.312 |
|
| 1996 |
Norman P, Jonsson D, Ågren H, Dahle P, Ruud K, Helgaker T, Koch H. Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes Chemical Physics Letters. 253: 1-7. DOI: 10.1016/0009-2614(96)00246-1 |
0.82 |
|
| 1996 |
Luo Y, Cesar A, Ågren H. The hyperpolarizability of the tricyanomethanide molecular ion in solution Chemical Physics Letters. 252: 389-397. DOI: 10.1016/0009-2614(96)00167-4 |
0.414 |
|
| 1996 |
Jonsson D, Norman P, Vahtras O, Ågren H. Magnetic hyperpolarizabilities in a cubic response formulation Theoretica Chimica Acta. 93: 235-241. DOI: 10.1007/Bf01113419 |
0.694 |
|
| 1995 |
Gel’mukhanov F, Ågren H. Core electron chemical shifts in conjugated molecules and polymers Journal of Chemical Physics. 103: 5848-5859. DOI: 10.1063/1.470464 |
0.362 |
|
| 1995 |
Pettersson LGM, Ågren H, Vahtras O, Carravetta V. Calculation of NEXAFS spectra for surface–adsorbates: Hydroxyl on Cu(111) The Journal of Chemical Physics. 103: 8713-8725. DOI: 10.1063/1.470128 |
0.338 |
|
| 1995 |
Mikkelsen KV, Cesar A, Ågren H, Jensen HJA. Multiconfigurational self‐consistent reaction field theory for nonequilibrium solvation The Journal of Chemical Physics. 103: 9010-9023. DOI: 10.1063/1.470011 |
0.331 |
|
| 1995 |
Carravetta V, Ågren H, Pettersson LGM, Vahtras O. Near‐edge core photoabsorption in polyenes The Journal of Chemical Physics. 102: 5589-5597. DOI: 10.1063/1.469290 |
0.371 |
|
| 1995 |
Mikkelsen KV, Luo Y, Ågren H, Jo/rgensen P. Sign change of hyperpolarizabilities of solvated water The Journal of Chemical Physics. 102: 9362-9367. DOI: 10.1063/1.468803 |
0.391 |
|
| 1995 |
Minaev B, Plachkevytch O, Ågren H. Multiconfiguration response calculations on the Cameron bands of the CO molecule J. Chem. Soc., Faraday Trans.. 91: 1729-1733. DOI: 10.1039/Ft9959101729 |
0.379 |
|
| 1995 |
Luo Y, Ågren H, Jørgensen P, Mikkelsen KV. Response Theory and Calculations of Molecular Hyperpolarizabilities Advances in Quantum Chemistry. 26: 165-237. DOI: 10.1016/S0065-3276(08)60113-6 |
0.454 |
|
| 1995 |
Ågren H, Carravetta V, Pettersson LGM, Vahtras O. Static exchange calculations of X-ray absorption fine structures in polymers and surface adsorbates Physica B-Condensed Matter. 208: 477-480. DOI: 10.1016/0921-4526(94)01073-A |
0.374 |
|
| 1995 |
Ågren H, Luo Y, Gel'mukhanov F, Guo J, Skytt P, Wassdahl N, Nordgren J. Symmetry selective resonant inelastic X-ray scattering Physica B-Condensed Matter. 209: 105-107. DOI: 10.1016/0921-4526(94)01009-P |
0.38 |
|
| 1995 |
Gel'mukhanov P, Ågren H. X-ray Raman scattering as a means for studies of near-edge and extended X-ray absorption fine structures Physica B-Condensed Matter. 208: 100-102. DOI: 10.1016/0921-4526(94)00645-C |
0.308 |
|
| 1995 |
Ågren H, Vahtras O, Carravetta V. Near-edge core photoabsorption in polyacenes: model molecules for graphite Chemical Physics. 196: 47-58. DOI: 10.1016/0301-0104(95)00091-2 |
0.416 |
|
| 1995 |
Minaev BF, Jonsson D, Norman P, Ågren H. Character and spectra of triplet states in short polyenes Chemical Physics. 194: 19-31. DOI: 10.1016/0301-0104(95)00007-B |
0.699 |
|
| 1995 |
Minaev B, Norman P, Jonsson D, Ågren H. Response theory calculations of singlet-triplet transitions in molecular nitrogen Chemical Physics. 190: 11-29. DOI: 10.1016/0301-0104(94)00321-Z |
0.687 |
|
| 1995 |
Luo Y, Ågren H, Minaev B, Jørgensen P. The hyperpolarizability of molecular oxygen Journal of Molecular Structure: Theochem. 336: 61-67. DOI: 10.1016/0166-1280(94)04095-A |
0.446 |
|
| 1995 |
Norman P, Jonsson D, Vahtras O, Ågren H. Cubic response functions in the random phase approximation Chemical Physics Letters. 242: 7-16. DOI: 10.1016/0009-2614(95)00716-H |
0.654 |
|
| 1995 |
Guo J, Skytt P, Wassdahl N, Nordgren J, Luo Y, Vahtras O, Ågren H. Resonant and non-resonant X-ray scattering from C70 Chemical Physics Letters. 235: 152-159. DOI: 10.1016/0009-2614(95)00083-G |
0.439 |
|
| 1995 |
Luo Y, Liegener C, Ågren H. Size dependency of soft X-ray emission spectra. Calculations on finite polyenes and polyacetylene Chemical Physics Letters. 233: 123-128. DOI: 10.1016/0009-2614(94)01427-W |
0.438 |
|
| 1995 |
Knuts S, Minaev BF, Vahtras O, Ågren H. Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical International Journal of Quantum Chemistry. 55: 23-34. DOI: 10.1002/Qua.560550105 |
0.305 |
|
| 1994 |
Luo Y, Agren H, Gel'mukhanov F. Symmetry assignments of occupied and unoccupied molecular orbitals through spectra of polarized resonance inelastic X-ray scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 4169-4180. DOI: 10.1088/0953-4075/27/18/015 |
0.434 |
|
| 1994 |
Glans P, Villa REL, Luo Y, Agren H, Nordgren J. X-ray emission spectroscopy measurements of fluorine substituted methanes Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 3399-3414. DOI: 10.1088/0953-4075/27/15/016 |
0.438 |
|
| 1994 |
Mikkelsen KV, Luo Y, Ågren H, Jo/rgensen P. Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory The Journal of Chemical Physics. 100: 8240-8250. DOI: 10.1063/1.466767 |
0.46 |
|
| 1994 |
Minaev BF, Kukueva VV, Ågren H. Configuration interaction study of the O2–C2H4exciplex: collision-induced probabilities of spin-forbidden radiative and non-radiative transitions J. Chem. Soc., Faraday Trans.. 90: 1479-1486. DOI: 10.1039/Ft9949001479 |
0.328 |
|
| 1994 |
Knuts S, Ågren H, Minaev BF. Phosphorescence of aromatic molecules Journal of Molecular Structure. 311: 185-197. DOI: 10.1016/S0022-2860(10)80028-6 |
0.369 |
|
| 1994 |
Gel'mukhanov F, Ågren H. Stokes doubling in Auger spectra Physics Letters A. 193: 375-379. DOI: 10.1016/0375-9601(94)90968-7 |
0.321 |
|
| 1994 |
Gel'mukhanov F, Ågren H. Polarization features of x-ray absorption spectra measured in the resonance inelastic x-ray scattering mode Physics Letters A. 185: 407-411. DOI: 10.1016/0375-9601(94)90175-9 |
0.32 |
|
| 1994 |
Minaev BF, Knuts S, Ågren H. On the interpretation of the external heavy atom effect on singlet-triplet transitions Chemical Physics. 181: 15-28. DOI: 10.1016/0301-0104(94)85010-0 |
0.355 |
|
| 1994 |
Ågren H, Norman P, Jonsson D, Liegener C. On the vibrational and orientational probing of surface-adsorbates by direct and resonance photoemission Surface Science. 311: 375-384. DOI: 10.1016/0039-6028(94)91427-3 |
0.648 |
|
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