| Year |
Citation |
Score |
| 2023 |
do Monte SA, Spada RFK, Alves RLR, Belcher L, Shepard R, Lischka H, Plasser F. Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Diagnostic. The Journal of Physical Chemistry. A. PMID 37851528 DOI: 10.1021/acs.jpca.3c05559 |
0.317 |
|
| 2023 |
Nieman R, Oliveira VP, Jayee B, Aquino AJA, Machado FBC, Lischka H. High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model. The Journal of Physical Chemistry. A. 127: 8287-8296. PMID 37788047 DOI: 10.1021/acs.jpca.3c04099 |
0.32 |
|
| 2023 |
Borges I, Guimarães RMPO, Monteiro-de-Castro G, Rosa NMP, Nieman R, Lischka H, Aquino AJA. A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents. Journal of Computational Chemistry. PMID 37638684 DOI: 10.1002/jcc.27208 |
0.302 |
|
| 2023 |
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, ... ... Lischka H, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182 |
0.7 |
|
| 2022 |
Mattos RS, Burghardt I, Aquino AJA, Cardozo TM, Lischka H. On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission. Journal of the American Chemical Society. 144: 23492-23504. PMID 36534052 DOI: 10.1021/jacs.2c10129 |
0.341 |
|
| 2022 |
Milanez BD, Dos Santos GM, Pinheiro M, Ueno LT, Ferrão LFA, Aquino AJA, Lischka H, Machado FBC. Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7. Journal of Computational Chemistry. PMID 36373956 DOI: 10.1002/jcc.27038 |
0.312 |
|
| 2022 |
Braun G, Borges I, Aquino AJA, Lischka H, Plasser F, do Monte SA, Ventura E, Mukherjee S, Barbatti M. Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states. The Journal of Chemical Physics. 157: 154305. PMID 36272808 DOI: 10.1063/5.0113908 |
0.619 |
|
| 2022 |
Barbatti M, Bondanza M, Crespo-Otero R, Demoulin B, Dral PO, Granucci G, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Pederzoli M, Persico M, Pinheiro M, Pittner J, Plasser F, et al. Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of Chemical Theory and Computation. PMID 36194696 DOI: 10.1021/acs.jctc.2c00804 |
0.552 |
|
| 2021 |
Li Y, Siddique F, Aquino AJA, Lischka H. Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models. The Journal of Physical Chemistry. A. PMID 34165983 DOI: 10.1021/acs.jpca.1c03687 |
0.345 |
|
| 2021 |
C A Valente D, do Casal MT, Barbatti M, Niehaus TA, Aquino AJA, Lischka H, Cardozo TM. Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers. The Journal of Chemical Physics. 154: 044306. PMID 33514084 DOI: 10.1063/5.0033272 |
0.647 |
|
| 2020 |
Shao X, Aquino AJA, Otyepka M, Nachtigallová D, Lischka H. Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization valence bond theory and high-level computational approaches. Physical Chemistry Chemical Physics : Pccp. PMID 32975249 DOI: 10.1039/D0Cp02688C |
0.427 |
|
| 2020 |
Sánchez-Grande A, Urgel JI, Cahlík A, Santos J, Edalatmanesh S, Rodríguez-Sánchez E, Lauwaet K, Mutombo P, Nachtigallová D, Nieman R, Lischka H, de la Torre B, Miranda R, Gröning O, Martín N, et al. Diradical organic one-dimensional polymers synthesized on a metallic surface. Angewandte Chemie (International Ed. in English). PMID 32592432 DOI: 10.1002/Anie.202006276 |
0.306 |
|
| 2020 |
Georgieva I, Zahariev T, Aquino AJA, Trendafilova N, Lischka H. Energy transfer mechanism in luminescence Eu(III) and Tb(III) complexes of coumarin-3-carboxylic acid: A theoretical study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 240: 118591. PMID 32585405 DOI: 10.1016/J.Saa.2020.118591 |
0.416 |
|
| 2020 |
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267 |
0.643 |
|
| 2020 |
Siddique F, Barbatti M, Cui ZH, Lischka H, Aquino AJA. Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype. The Journal of Physical Chemistry. A. PMID 32243162 DOI: 10.1021/Acs.Jpca.0C01900 |
0.642 |
|
| 2020 |
Nieman R, Aquino AJA, Lischka H. Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers. The Journal of Chemical Physics. 152: 044306. PMID 32007063 DOI: 10.1063/1.5139411 |
0.488 |
|
| 2020 |
Nieman R, Silva NJ, Aquino AJA, Haley MM, Lischka H. Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for -/-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations. The Journal of Organic Chemistry. PMID 31948232 DOI: 10.1021/Acs.Joc.9B03308 |
0.411 |
|
| 2020 |
Pinheiro M, Machado FBC, Plasser F, Aquino AJA, Lischka H. A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene Journal of Materials Chemistry C. 8: 7793-7804. DOI: 10.1039/C9Tc06581D |
0.328 |
|
| 2020 |
Liu Y, Wu G, Yang Z, Rouh H, Katakam N, Ahmed S, Unruh D, Cui Z, Lischka H, Li G. Multi-layer 3D chirality: new synthesis, AIE and computational studies Science China Chemistry. 63: 692-698. DOI: 10.1007/S11426-019-9711-X |
0.309 |
|
| 2020 |
Wang J, Siddique F, Freitas AA, Silva CP, Silva GTM, Quina FH, Lischka H, Aquino AJA. A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins Theoretical Chemistry Accounts. 139: 1-11. DOI: 10.1007/S00214-020-02633-9 |
0.448 |
|
| 2019 |
Silva NJ, Tunega D, Korzeniewski C, Lischka H, Aquino AJA. Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide. The Journal of Physical Chemistry. B. PMID 31647234 DOI: 10.1021/Acs.Jpcb.9B07815 |
0.337 |
|
| 2019 |
Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation. The Journal of Physical Chemistry Letters. 5592-5597. PMID 31479613 DOI: 10.1021/Acs.Jpclett.9B02214 |
0.352 |
|
| 2019 |
He J, Siddique F, Lischka H, Quina FH, Aquino AJA. Conical intersections and the weak fluorescence of betalains. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 31259994 DOI: 10.1039/C9Pp00131J |
0.421 |
|
| 2019 |
Chen RX, Aquino AJA, Sue AC, Niehaus TA, Lischka H. The Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering. The Journal of Physical Chemistry. A. PMID 31050426 DOI: 10.1021/Acs.Jpca.9B02208 |
0.46 |
|
| 2019 |
Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots. The Journal of Chemical Physics. 150: 124302. PMID 30927896 DOI: 10.1063/1.5086760 |
0.482 |
|
| 2019 |
Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots. Physical Chemistry Chemical Physics : Pccp. PMID 30869712 DOI: 10.1039/C9Cp00635D |
0.464 |
|
| 2019 |
Scott T, Nieman R, Luxon A, Zhang B, Lischka H, Gagliardi L, Parish CA. A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine. The Journal of Physical Chemistry. A. PMID 30779575 DOI: 10.1021/Acs.Jpca.8B12440 |
0.415 |
|
| 2019 |
Pinheiro M, Cardoso DVV, Aquino AJA, Machado FBC, Lischka H. The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory Molecular Physics. 117: 1519-1531. DOI: 10.1080/00268976.2019.1567848 |
0.328 |
|
| 2019 |
Wang X, Chen R, Sue AC, Zuilhof H, Aquino AJ, Lischka H. Introduction of polar or nonpolar groups at the hydroquinone units can lead to the destruction of the columnar structure of Pillar[5]arenes Computational and Theoretical Chemistry. 1161: 1-9. DOI: 10.1016/J.Comptc.2019.05.011 |
0.337 |
|
| 2018 |
Cardozo TM, Galliez AP, Borges I, Plasser F, Aquino AJA, Barbatti M, Lischka H. Dynamics of benzene excimer formation from the parallel-displaced dimer. Physical Chemistry Chemical Physics : Pccp. PMID 30570626 DOI: 10.1039/C8Cp06354K |
0.653 |
|
| 2018 |
Siddique F, Silva CP, Medeiros Silva GT, Lischka H, Quina FH, Aquino AJA. The electronic transitions of analogs of red wine pyranoanthocyanin pigments. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 30462141 DOI: 10.1039/C8Pp00391B |
0.431 |
|
| 2018 |
Modesto-Costa L, Borges I, Aquino AJA, Lischka H. Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT. The Journal of Chemical Physics. 149: 184905. PMID 30441933 DOI: 10.1063/1.5054919 |
0.322 |
|
| 2018 |
Pinheiro M, Das A, Aquino AJA, Lischka H, Machado FBC. Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods. The Journal of Physical Chemistry. A. PMID 30427678 DOI: 10.1021/Acs.Jpca.8B09046 |
0.341 |
|
| 2018 |
Cui ZH, Aquino AJA, Sue AC, Lischka H. Analysis of charge transfer transitions in stacked π-electron donor-acceptor complexes. Physical Chemistry Chemical Physics : Pccp. PMID 30325364 DOI: 10.1039/C8Cp04770G |
0.416 |
|
| 2018 |
Lischka H, Das A, Pinheiro M, Machado FBC, Aquino AJA. Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Amazing Effect of Graphitic Nitrogen Doping in Zethrenes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30070740 DOI: 10.1002/Cphc.201800650 |
0.371 |
|
| 2018 |
Lischka H, Nachtigallová D, Aquino AJA, Szalay PG, Plasser F, Machado FBC, Barbatti M. Multireference Approaches for Excited States of Molecules. Chemical Reviews. 118: 7293-7361. PMID 30040389 DOI: 10.1021/Acs.Chemrev.8B00244 |
0.638 |
|
| 2018 |
Lischka H, Barbatti M, Siddique F, Das A, Aquino AJ. The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster Chemical Physics. 515: 472-479. DOI: 10.1016/J.Chemphys.2018.07.050 |
0.641 |
|
| 2017 |
Escorihuela J, Das A, Looijen WJE, van Delft FL, Aquino AJA, Lischka H, Zuilhof H. Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies. The Journal of Organic Chemistry. PMID 29260879 DOI: 10.1021/Acs.Joc.7B02614 |
0.358 |
|
| 2017 |
Nieman R, Tsai H, Nie W, Aquino AJA, Mohite AD, Tretiak S, Li H, Lischka H. The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells. Nanoscale. PMID 29227494 DOI: 10.1039/C7Nr07125F |
0.393 |
|
| 2017 |
Nieman R, Aquino AJA, Hardcastle TP, Kotakoski J, Susi T, Lischka H. Structure and electronic states of a graphene double vacancy with an embedded Si dopant. The Journal of Chemical Physics. 147: 194702. PMID 29166094 DOI: 10.1063/1.4999779 |
0.368 |
|
| 2017 |
Powell AD, Dattani NS, Spada RFK, Machado FBC, Lischka H, Dawes R. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. The Journal of Chemical Physics. 147: 094306. PMID 28886655 DOI: 10.1063/1.4990673 |
0.39 |
|
| 2017 |
Bettanin F, Ferrão LFA, Pinheiro M, Aquino AJA, Lischka H, Machado FBC, Nachtigallova D. The singlet La and Lb bands for N-acenes (N = 2 to 7): A CASSCF/CASPT2 study. Journal of Chemical Theory and Computation. PMID 28719203 DOI: 10.1021/Acs.Jctc.7B00302 |
0.431 |
|
| 2017 |
Pinheiro M, Ferrão LFA, Bettanin F, Aquino AJA, Machado FBC, Lischka H. How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen. Physical Chemistry Chemical Physics : Pccp. PMID 28702604 DOI: 10.1039/C7Cp03198J |
0.334 |
|
| 2017 |
Das A, Müller T, Plasser F, Krisiloff DB, Carter EA, Lischka H. Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene. Journal of Chemical Theory and Computation. PMID 28441477 DOI: 10.1021/Acs.Jctc.7B00156 |
0.352 |
|
| 2017 |
Georgieva I, Aquino AJA, Trendafilova N, Lischka H. High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution. Photochemistry and Photobiology. PMID 28436037 DOI: 10.1111/Php.12778 |
0.405 |
|
| 2017 |
Pašalić H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Cation-π interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes. Journal of Molecular Modeling. 23: 131. PMID 28337678 DOI: 10.1007/S00894-017-3302-3 |
0.301 |
|
| 2017 |
Luzanov AV, Plasser F, Das A, Lischka H. Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons. The Journal of Chemical Physics. 146: 064106. PMID 28201909 DOI: 10.1063/1.4975196 |
0.351 |
|
| 2017 |
Nieman R, Das A, Aquino AJ, Amorim RG, Machado FB, Lischka H. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen Chemical Physics. 482: 346-354. DOI: 10.1016/J.Chemphys.2016.08.007 |
0.364 |
|
| 2017 |
Wang Y, Wang J, Lischka H. Lagrange function method for energy optimization directly in the space of natural orbitals International Journal of Quantum Chemistry. 117: e25376. DOI: 10.1002/Qua.25376 |
0.301 |
|
| 2016 |
Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M. New Insights into the State Trapping of UV-Excited Thymine. Molecules (Basel, Switzerland). 21. PMID 27886099 DOI: 10.3390/Molecules21111603 |
0.672 |
|
| 2016 |
Silva NJ, Machado FB, Lischka H, Aquino AJ. π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions. Physical Chemistry Chemical Physics : Pccp. PMID 27456432 DOI: 10.1039/C6Cp03749F |
0.389 |
|
| 2016 |
Vazdar M, Eckert-Maksić M, Lischka H. The Antiferromagnetic Spin Coupling in Non-Kekulé Acenes-Impressive Polyradical Character Revealed by High-Level Multireference Methods. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 17: 2013-21. PMID 26990145 DOI: 10.1002/Cphc.201600103 |
0.424 |
|
| 2016 |
Das A, Müller T, Plasser F, Lischka H. The Polyradical Character of Triangular non-Kekulé Structures, Zethrenes, p-Quinodimethane Linked Bisphenalenyl and the Clar Goblet in Comparison: An Extended Multireference Study. The Journal of Physical Chemistry. A. PMID 26859789 DOI: 10.1021/Acs.Jpca.5B12393 |
0.425 |
|
| 2016 |
Borges I, Uhl E, Modesto-Costa L, Aquino AJA, Lischka H. Insight into the Excited State Electronic and Structural Properties of the Organic Photovoltaic Donor Polymer Poly(thieno[3,4-b]thiophene benzodithiophene) by Means of ab Initio and Density Functional Theory Journal of Physical Chemistry C. 120: 21818-21826. DOI: 10.1021/Acs.Jpcc.6B07689 |
0.445 |
|
| 2015 |
Spada RF, Ferrão LF, Roberto-Neto O, Lischka H, Machado FB. Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model. The Journal of Physical Chemistry. A. 119: 12607-14. PMID 26592088 DOI: 10.1021/Acs.Jpca.5B09655 |
0.352 |
|
| 2015 |
Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221 |
0.367 |
|
| 2015 |
Cui ZH, Gupta A, Lischka H, Kertesz M. Concave or convex π-dimers: the role of the pancake bond in substituted phenalenyl radical dimers. Physical Chemistry Chemical Physics : Pccp. 17: 23963-9. PMID 26313330 DOI: 10.1039/C5Cp03759J |
0.353 |
|
| 2015 |
Barbatti M, Lischka H. Why water makes 2-aminopurine fluorescent? Physical Chemistry Chemical Physics : Pccp. 17: 15452-9. PMID 26009296 DOI: 10.1039/C5Cp01151E |
0.596 |
|
| 2015 |
Georgieva I, Aquino AJ, Plasser F, Trendafilova N, Köhn A, Lischka H. Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ* State. The Journal of Physical Chemistry. A. 119: 6232-43. PMID 25989536 DOI: 10.1021/Acs.Jpca.5B03282 |
0.451 |
|
| 2015 |
Machado FB, Aquino AJ, Lischka H. The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene. Physical Chemistry Chemical Physics : Pccp. 17: 12778-85. PMID 25905682 DOI: 10.1039/C4Cp05751A |
0.46 |
|
| 2015 |
Horn S, Lischka H. A comparison of neutral and charged species of one- and two-dimensional models of graphene nanoribbons using multireference theory. The Journal of Chemical Physics. 142: 054302. PMID 25662640 DOI: 10.1063/1.4906540 |
0.388 |
|
| 2015 |
Cardozo TM, Aquino AJ, Barbatti M, Borges I, Lischka H. Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation. The Journal of Physical Chemistry. A. 119: 1787-95. PMID 25415930 DOI: 10.1021/Jp508512S |
0.63 |
|
| 2015 |
Spada RF, Ferrão LF, Rocha RJ, Iha K, Rocco JA, Roberto-Neto O, Lischka H, Machado FB. Hydrogen abstraction from the hydrazine molecule by an oxygen atom. The Journal of Physical Chemistry. A. 119: 1628-35. PMID 25198423 DOI: 10.1021/Jp507784N |
0.378 |
|
| 2015 |
Plasser F, Aquino AJ, Lischka H, Nachtigallová D. Electronic excitation processes in single-strand and double-strand DNA: a computational approach. Topics in Current Chemistry. 356: 1-37. PMID 24549841 DOI: 10.1007/128_2013_517 |
0.407 |
|
| 2015 |
Cardozo TM, Aquino AJA, Barbatti M, Borges I, Lischka H. Absorption and fluorescence spectra of poly(p -phenylenevinylene) (PPV) oligomers: An ab initio simulation Journal of Physical Chemistry A. 119: 1787-1795. DOI: 10.1021/jp508512s |
0.589 |
|
| 2014 |
Li H, Nieman R, Aquino AJ, Lischka H, Tretiak S. Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes. Journal of Chemical Theory and Computation. 10: 3280-9. PMID 26588297 DOI: 10.1021/Ct500072F |
0.436 |
|
| 2014 |
Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M. Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study. Journal of Chemical Theory and Computation. 10: 1395-405. PMID 26580359 DOI: 10.1021/Ct4011079 |
0.665 |
|
| 2014 |
Cui ZH, Lischka H, Beneberu HZ, Kertesz M. Double pancake bonds: pushing the limits of strong π-π stacking interactions. Journal of the American Chemical Society. 136: 12958-65. PMID 25203200 DOI: 10.1021/Ja505624Y |
0.361 |
|
| 2014 |
Borges I, Aquino AJ, Lischka H. A multireference configuration interaction study of the photodynamics of nitroethylene. The Journal of Physical Chemistry. A. 118: 12011-20. PMID 25158277 DOI: 10.1021/Jp507396E |
0.482 |
|
| 2014 |
Aquino AA, Borges I, Nieman R, Köhn A, Lischka H. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. Physical Chemistry Chemical Physics : Pccp. 16: 20586-97. PMID 25156236 DOI: 10.1039/C4Cp02900C |
0.473 |
|
| 2014 |
Mai S, Müller T, Plasser F, Marquetand P, Lischka H, González L. Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. The Journal of Chemical Physics. 141: 074105. PMID 25149773 DOI: 10.1063/1.4892060 |
0.352 |
|
| 2014 |
Machado FB, Aquino AJ, Lischka H. The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: multireference calculations using a pyrene defect model. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3334-41. PMID 25044651 DOI: 10.1002/Cphc.201402304 |
0.438 |
|
| 2014 |
Cui ZH, Lischka H, Beneberu HZ, Kertesz M. Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions. Journal of the American Chemical Society. 136: 5539-42. PMID 24708421 DOI: 10.1021/Ja412862N |
0.362 |
|
| 2014 |
Sun R, Siebert MR, Xu L, Chambreau SD, Vaghjiani GL, Lischka H, Liu J, Hase WL. Direct dynamics simulation of the activation and dissociation of 1,5-dinitrobiuret (HDNB). The Journal of Physical Chemistry. A. 118: 2228-36. PMID 24571276 DOI: 10.1021/Jp5002622 |
0.376 |
|
| 2014 |
Cui ZH, Lischka H, Mueller T, Plasser F, Kertesz M. Study of the diradicaloid character in a prototypical pancake-bonded dimer: the stacked tetracyanoethylene (TCNE) anion dimer and the neutral K(2)TCNE(2) complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 165-76. PMID 24254985 DOI: 10.1002/Cphc.201300784 |
0.398 |
|
| 2014 |
Aquino AJ, Tunega D, Schaumann GE, Haberhauer G, Gerzabek MH, Lischka H. Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study Geoderma. 213: 115-123. DOI: 10.1016/J.Geoderma.2013.08.001 |
0.37 |
|
| 2014 |
West AC, Barbatti M, Lischka H, Windus TL. Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations Computational and Theoretical Chemistry. 1040: 158-166. DOI: 10.1016/J.Comptc.2014.03.015 |
0.61 |
|
| 2014 |
Šolc R, Gerzabek MH, Lischka H, Tunega D. Radical sites in humic acids: A theoretical study on protocatechuic and gallic acids Computational and Theoretical Chemistry. 1032: 42-49. DOI: 10.1016/J.Comptc.2014.01.015 |
0.335 |
|
| 2014 |
Horn S, Plasser F, Müller T, Libisch F, Burgdörfer J, Lischka H. A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1511-8 |
0.398 |
|
| 2014 |
Harding LB, Klippenstein SJ, Lischka H, Shepard R. Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: The effect of internal contraction Theoretical Chemistry Accounts. 133: 1-7. DOI: 10.1007/S00214-013-1429-6 |
0.312 |
|
| 2013 |
Borges I, Aquino AJ, Köhn A, Nieman R, Hase WL, Chen LX, Lischka H. Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: the PTB1/PCBM low band gap system. Journal of the American Chemical Society. 135: 18252-5. PMID 24215627 DOI: 10.1021/Ja4081925 |
0.401 |
|
| 2013 |
Balamurugan D, Aquino AJ, de Dios F, Flores L, Lischka H, Cheung MS. Multiscale simulation of the ground and photo-induced charge-separated states of a molecular triad in polar organic solvent: exploring the conformations, fluctuations, and free energy landscapes. The Journal of Physical Chemistry. B. 117: 12065-75. PMID 24033226 DOI: 10.1021/Jp4026927 |
0.498 |
|
| 2013 |
Nachtigallová D, Aquino AJ, Horn S, Lischka H. The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1496-508. PMID 23824308 DOI: 10.1039/C3Pp50077B |
0.473 |
|
| 2013 |
Plasser F, Lischka H. Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1440-52. PMID 23737069 DOI: 10.1039/C3Pp50032B |
0.444 |
|
| 2013 |
Ruckenbauer M, Barbatti M, Müller T, Lischka H. Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment. The Journal of Physical Chemistry. A. 117: 2790-9. PMID 23470211 DOI: 10.1021/Jp400401F |
0.637 |
|
| 2013 |
Lumpi D, Horkel E, Plasser F, Lischka H, Fröhlich J. Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1016-24. PMID 23440980 DOI: 10.1002/Cphc.201201006 |
0.371 |
|
| 2013 |
Panda AN, Plasser F, Aquino AJ, Burghardt I, Lischka H. Electronically excited states in poly(p-phenylenevinylene): vertical excitations and torsional potentials from high-level ab initio calculations. The Journal of Physical Chemistry. A. 117: 2181-9. PMID 23427902 DOI: 10.1021/Jp400372T |
0.514 |
|
| 2013 |
Sellner B, Barbatti M, Müller T, Domcke W, Lischka H. Ultrafast non-adiabatic dynamics of ethylene including Rydberg states Molecular Physics. 111: 2439-2450. DOI: 10.1080/00268976.2013.813590 |
0.659 |
|
| 2013 |
Yang L, Tunega D, Xu L, Govind N, Sun R, Taylor R, Lischka H, Dejong WA, Hase WL. Comparison of cluster, slab, and analytic potential models for the dimethyl methylphosphonate (DMMP)/TiO2(110) intermolecular interaction Journal of Physical Chemistry C. 117: 17613-17622. DOI: 10.1021/Jp404898V |
0.335 |
|
| 2013 |
Barbatti M, Ruckenbauer M, Plasser F, Pittner J, Granucci G, Persico M, Lischka H. Newton-X: a surface-hopping program for nonadiabatic molecular dynamics Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 26-33. DOI: 10.1002/Wcms.1158 |
0.62 |
|
| 2012 |
Plasser F, Lischka H. Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations. Journal of Chemical Theory and Computation. 8: 2777-89. PMID 26592119 DOI: 10.1021/Ct300307C |
0.404 |
|
| 2012 |
Plasser F, Granucci G, Pittner J, Barbatti M, Persico M, Lischka H. Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. The Journal of Chemical Physics. 137: 22A514. PMID 23249051 DOI: 10.1063/1.4738960 |
0.669 |
|
| 2012 |
Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. The Journal of Chemical Physics. 137: 22A503. PMID 23249040 DOI: 10.1063/1.4731649 |
0.639 |
|
| 2012 |
Antol I, Eckert-Maksić M, Vazdar M, Ruckenbauer M, Lischka H. QM/MM non-adiabatic decay dynamics of formamide in polar and non-polar solvents. Physical Chemistry Chemical Physics : Pccp. 14: 13262-72. PMID 22918485 DOI: 10.1039/C2Cp41830D |
0.46 |
|
| 2012 |
Sun R, Park K, de Jong WA, Lischka H, Windus TL, Hase WL. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics. The Journal of Chemical Physics. 137: 044305. PMID 22852616 DOI: 10.1063/1.4736843 |
0.354 |
|
| 2012 |
Zelený T, Ruckenbauer M, Aquino AJ, Müller T, Lankaš F, Dršata T, Hase WL, Nachtigallova D, Lischka H. Strikingly different effects of hydrogen bonding on the photodynamics of individual nucleobases in DNA: comparison of guanine and cytosine. Journal of the American Chemical Society. 134: 13662-9. PMID 22845192 DOI: 10.1021/Ja3028845 |
0.418 |
|
| 2012 |
Plasser F, Aquino AJ, Hase WL, Lischka H. UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions. The Journal of Physical Chemistry. A. 116: 11151-60. PMID 22784334 DOI: 10.1021/Jp304725R |
0.437 |
|
| 2012 |
Klaumünzer B, Kröner D, Lischka H, Saalfrank P. Non-adiabatic excited state dynamics of riboflavin after photoexcitation. Physical Chemistry Chemical Physics : Pccp. 14: 8693-702. PMID 22618358 DOI: 10.1039/C2Cp40978J |
0.446 |
|
| 2012 |
Kungwan N, Plasser F, Aquino AJ, Barbatti M, Wolschann P, Lischka H. The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 9016-25. PMID 22495201 DOI: 10.1039/C2Cp23905A |
0.657 |
|
| 2012 |
Pašalić H, Tunega D, Aquino AJ, Haberhauer G, Gerzabek MH, Lischka H. The stability of the acetic acid dimer in microhydrated environments and in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 14: 4162-70. PMID 22353846 DOI: 10.1039/C2Cp23015A |
0.386 |
|
| 2012 |
Petersen J, Wohlgemuth M, Sellner B, Bonačić-Koutecký V, Lischka H, Mitrić R. Laser pulse trains for controlling excited state dynamics of adenine in water. Physical Chemistry Chemical Physics : Pccp. 14: 4687-94. PMID 22307762 DOI: 10.1039/C2Cp24002E |
0.397 |
|
| 2012 |
Pederzoli M, Pittner J, Barbatti M, Lischka H. Cis-trans photoisomerization of azobenzene upon excitation to the S1 state: An ab initio molecular dynamics and QM/MM study Proceedings of Spie. 8463: 846318. DOI: 10.1117/12.930478 |
0.651 |
|
| 2012 |
West AC, Lynch JD, Sellner B, Lischka H, Hase WL, Windus TL. O + C2H4 potential energy surface: Lowest-lying singlet at the multireference level Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1279-7 |
0.35 |
|
| 2012 |
Sukrat K, Tunega D, Aquino AJA, Lischka H, Parasuk V. Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1232-9 |
0.663 |
|
| 2012 |
West AC, Lynch JD, Sellner B, Lischka H, Hase WL, Windus TL. O + C 2H 4 potential energy surface: Excited states and biradicals at the multireference level Theoretical Chemistry Accounts. 131: 1-15. DOI: 10.1007/S00214-012-1123-0 |
0.444 |
|
| 2012 |
Plasser F, Barbatti M, Aquino AJA, Lischka H. Electronically excited states and photodynamics: a continuing challenge Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-011-1073-Y |
0.64 |
|
| 2011 |
Faraji S, Vazdar M, Reddy VS, Eckert-Maksic M, Lischka H, Köppel H. Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole Journal of Chemical Physics. 135. PMID 22029316 DOI: 10.1063/1.3651536 |
0.487 |
|
| 2011 |
Daengngern R, Kungwan N, Wolschann P, Aquino AJ, Lischka H, Barbatti M. Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation. The Journal of Physical Chemistry. A. 115: 14129-36. PMID 22026497 DOI: 10.1021/Jp2059936 |
0.657 |
|
| 2011 |
Tunega D, Pašalić H, Gerzabek MH, Lischka H. Theoretical study of structural, mechanical and spectroscopic properties of boehmite (γ-AlOOH). Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 404201. PMID 21931192 DOI: 10.1088/0953-8984/23/40/404201 |
0.387 |
|
| 2011 |
Cwiklik L, Aquino AJ, Vazdar M, Jurkiewicz P, Pittner J, Hof M, Lischka H. Absorption and fluorescence of PRODAN in phospholipid bilayers: a combined quantum mechanics and classical molecular dynamics study. The Journal of Physical Chemistry. A. 115: 11428-37. PMID 21910413 DOI: 10.1021/Jp205966B |
0.386 |
|
| 2011 |
Aquino AJ, Tunega D, Pasalić H, Schaumann GE, Haberhauer G, Gerzabek MH, Lischka H. Molecular dynamics simulations of water molecule-bridges in polar domains of humic acids. Environmental Science & Technology. 45: 8411-9. PMID 21863811 DOI: 10.1021/Es201831G |
0.308 |
|
| 2011 |
Pederzoli M, Pittner J, Barbatti M, Lischka H. Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state. The Journal of Physical Chemistry. A. 115: 11136-43. PMID 21688804 DOI: 10.1021/Jp2013094 |
0.616 |
|
| 2011 |
Nachtigallová D, Aquino AJ, Szymczak JJ, Barbatti M, Hobza P, Lischka H. Nonadiabatic dynamics of uracil: population split among different decay mechanisms. The Journal of Physical Chemistry. A. 115: 5247-55. PMID 21548626 DOI: 10.1021/Jp201327W |
0.642 |
|
| 2011 |
Aquino AJ, Nachtigallova D, Hobza P, Truhlar DG, Hättig C, Lischka H. The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. Journal of Computational Chemistry. 32: 1217-27. PMID 21425279 DOI: 10.1002/Jcc.21702 |
0.394 |
|
| 2011 |
Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Lischka H. Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. Physical Chemistry Chemical Physics : Pccp. 13: 6145-55. PMID 21347476 DOI: 10.1039/C0Cp01327G |
0.652 |
|
| 2011 |
Pašalić H, Roeselová M, Lischka H. Methyl and pentyl chloride in a microhydrated environment and at the liquid water-vapor interface: a theoretical study. The Journal of Physical Chemistry. B. 115: 1807-16. PMID 21294574 DOI: 10.1021/Jp107989K |
0.334 |
|
| 2011 |
Plasser F, Lischka H. Semiclassical dynamics simulations of charge transport in stacked π-systems. The Journal of Chemical Physics. 134: 034309. PMID 21261355 DOI: 10.1063/1.3526697 |
0.399 |
|
| 2011 |
Barbatti M, Szymczak JJ, Aquino AJ, Nachtigallová D, Lischka H. The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study. The Journal of Chemical Physics. 134: 014304. PMID 21219000 DOI: 10.1063/1.3521498 |
0.66 |
|
| 2011 |
Zelený T, Hobza P, Nachtigallová D, Ruckenbauer M, Lischka H. Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA Collection of Czechoslovak Chemical Communications. 76: 631-643. DOI: 10.1135/Cccc2011046 |
0.324 |
|
| 2011 |
Aquino AJ, Tunega D, Pašalić H, Schaumann GE, Haberhauer G, Gerzabek MH, Lischka H. Study of solvent effect on the stability of water bridge-linked carboxyl groups in humic acid models Geoderma. 169: 20-26. DOI: 10.1016/J.Geoderma.2010.12.006 |
0.338 |
|
| 2011 |
Szalay PG, Aquino AJ, Barbatti M, Lischka H. Theoretical study of the excitation spectrum of azomethane Chemical Physics. 380: 9-16. DOI: 10.1016/J.Chemphys.2010.08.013 |
0.629 |
|
| 2011 |
Lischka H, Müller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R. Columbus-a program system for advanced multireference theory calculations Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 191-199. DOI: 10.1002/Wcms.25 |
0.446 |
|
| 2011 |
Borges I, Barbatti M, Aquino AJ, Lischka H. Electronic spectra of nitroethylene International Journal of Quantum Chemistry. 112: 1225-1232. DOI: 10.1002/Qua.23080 |
0.637 |
|
| 2011 |
Szymczak JJ, Barbatti M, Lischka H. Influence of the active space on CASSCF nonadiabatic dynamics simulations International Journal of Quantum Chemistry. 111: 3307-3315. DOI: 10.1002/Qua.22978 |
0.599 |
|
| 2010 |
Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Hobza P, Lischka H. Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proceedings of the National Academy of Sciences of the United States of America. 107: 21453-8. PMID 21115845 DOI: 10.1073/Pnas.1014982107 |
0.663 |
|
| 2010 |
Park K, West A, Raheja E, Sellner B, Lischka H, Windus TL, Hase WL. Singlet and triplet potential surfaces for the O2+C2H4 reaction. The Journal of Chemical Physics. 133: 184306. PMID 21073222 DOI: 10.1063/1.3490480 |
0.347 |
|
| 2010 |
Ruckenbauer M, Barbatti M, Sellner B, Muller T, Lischka H. Azomethane: nonadiabatic photodynamical simulations in solution. The Journal of Physical Chemistry. A. 114: 12585-90. PMID 21070061 DOI: 10.1021/Jp108844G |
0.653 |
|
| 2010 |
Eckert-Maksić M, Vazdar M, Ruckenbauer M, Barbatti M, Müller T, Lischka H. Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method. Physical Chemistry Chemical Physics : Pccp. 12: 12719-26. PMID 20737086 DOI: 10.1039/C0Cp00174K |
0.611 |
|
| 2010 |
Ruckenbauer M, Barbatti M, Müller T, Lischka H. Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media. The Journal of Physical Chemistry. A. 114: 6757-65. PMID 20518515 DOI: 10.1021/Jp103101T |
0.66 |
|
| 2010 |
Nachtigallová D, Zelený T, Ruckenbauer M, Müller T, Barbatti M, Hobza P, Lischka H. Does stacking restrain the photodynamics of individual nucleobases? Journal of the American Chemical Society. 132: 8261-3. PMID 20513159 DOI: 10.1021/Ja1029705 |
0.621 |
|
| 2010 |
Sellner B, Ruckenbauer M, Stambolić I, Barbatti M, Aquino AJ, Lischka H. Photodynamics of azomethane: a nonadiabatic surface-hopping study. The Journal of Physical Chemistry. A. 114: 8778-85. PMID 20450202 DOI: 10.1021/Jp101745T |
0.672 |
|
| 2010 |
Barbatti M, Aquino AJ, Lischka H. The UV absorption of nucleobases: semi-classical ab initio spectra simulations. Physical Chemistry Chemical Physics : Pccp. 12: 4959-67. PMID 20445902 DOI: 10.1039/B924956G |
0.581 |
|
| 2010 |
Nachtigallová D, Lischka H, Szymczak JJ, Barbatti M, Hobza P, Gengeliczki Z, Pino G, Callahan MP, de Vries MS. The effect of C5 substitution on the photochemistry of uracil. Physical Chemistry Chemical Physics : Pccp. 12: 4924-33. PMID 20445900 DOI: 10.1039/B925803P |
0.661 |
|
| 2010 |
Oncák M, Lischka H, Slavícek P. Photostability and solvation: photodynamics of microsolvated zwitterionic glycine. Physical Chemistry Chemical Physics : Pccp. 12: 4906-14. PMID 20445898 DOI: 10.1039/B925246K |
0.454 |
|
| 2010 |
Gengeliczki Z, Callahan MP, Svadlenak N, Pongor CI, Sztáray B, Meerts L, Nachtigallová D, Hobza P, Barbatti M, Lischka H, de Vries MS. Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. Physical Chemistry Chemical Physics : Pccp. 12: 5375-88. PMID 20379571 DOI: 10.1039/B917852J |
0.664 |
|
| 2010 |
Pasali? H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho K, Canuto S, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. Journal of Computational Chemistry. 31: 2046-55. PMID 20127744 DOI: 10.1002/Jcc.21491 |
0.366 |
|
| 2010 |
Georgieva I, Aquino AJ, Trendafilova N, Santos PS, Lischka H. Solvatochromic and ionochromic effects of Iron(II)bis(1,10-phenanthroline)dicyano: a theoretical study. Inorganic Chemistry. 49: 1634-46. PMID 20055424 DOI: 10.1021/Ic9020299 |
0.332 |
|
| 2010 |
LUKEŠ V, ŠOLC R, BARBATTI M, LISCHKA H, KAUFFMANN H. TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS Journal of Theoretical and Computational Chemistry. 9: 249-263. DOI: 10.1142/S0219633610005645 |
0.676 |
|
| 2010 |
Nachtigallová D, Barbatti M, Szymczak JJ, Hobza P, Lischka H. The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution Chemical Physics Letters. 497: 129-134. DOI: 10.1016/J.Cplett.2010.07.098 |
0.64 |
|
| 2010 |
Szymczak JJ, Müller T, Lischka H. The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine Chemical Physics. 375: 110-117. DOI: 10.1016/J.Chemphys.2010.07.034 |
0.411 |
|
| 2010 |
Barbatti M, Pittner J, Pederzoli M, Werner U, Mitrić R, Bonačić-Koutecký V, Lischka H. Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Chemical Physics. 375: 26-34. DOI: 10.1016/J.Chemphys.2010.07.014 |
0.658 |
|
| 2010 |
Aquino AJA, Tunega D, Schaumann GE, Haberhauer G, Gerzabek MH, Lischka H. The functionality of cation bridges for binding polar groups in soil aggregates International Journal of Quantum Chemistry. 111: 1531-1542. DOI: 10.1002/Qua.22693 |
0.317 |
|
| 2009 |
Lukes V, Solc R, Lischka H, Kauffmann HF. Theoretical study of the relations between structure and photophysical properties of model oligofluorenes with central keto defect. The Journal of Physical Chemistry. A. 113: 14141-9. PMID 19928889 DOI: 10.1021/Jp902658U |
0.419 |
|
| 2009 |
West AC, Kretchmer JS, Sellner B, Park K, Hase WL, Lischka H, Windus TL. O((3)P) + C(2)H(4) potential energy surface: study at the multireference level. The Journal of Physical Chemistry. A. 113: 12663-74. PMID 19824670 DOI: 10.1021/Jp905070Z |
0.366 |
|
| 2009 |
Szymczak JJ, Barbatti M, Soo Hoo JT, Adkins JA, Windus TL, Nachtigallová D, Lischka H. Photodynamics simulations of thymine: relaxation into the first excited singlet state. The Journal of Physical Chemistry. A. 113: 12686-93. PMID 19691341 DOI: 10.1021/Jp905085X |
0.65 |
|
| 2009 |
Szymczak JJ, Barbatti M, Lischka H. Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process? The Journal of Physical Chemistry. A. 113: 11907-18. PMID 19653674 DOI: 10.1021/Jp903329J |
0.621 |
|
| 2009 |
Sellner B, Barbatti M, Lischka H. Dynamics starting at a conical intersection: application to the photochemistry of pyrrole. The Journal of Chemical Physics. 131: 024312. PMID 19603996 DOI: 10.1063/1.3175799 |
0.589 |
|
| 2009 |
Plasser F, Barbatti M, Aquino AJ, Lischka H. Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted. The Journal of Physical Chemistry. A. 113: 8490-9. PMID 19572684 DOI: 10.1021/Jp9032172 |
0.665 |
|
| 2009 |
Eckert-Maksić M, Lischka H, Maksić ZB, Vazdar M. The isomerization barrier in cyanocyclobutadienes: an ab initio multireference average quadratic coupled cluster study. The Journal of Physical Chemistry. A. 113: 8351-8. PMID 19569708 DOI: 10.1021/Jp9015273 |
0.409 |
|
| 2009 |
Barbatti M, Aquino AJ, Lischka H, Schriever C, Lochbrunner S, Riedle E. Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems. Physical Chemistry Chemical Physics : Pccp. 11: 1406-15. PMID 19224042 DOI: 10.1039/B814255F |
0.677 |
|
| 2009 |
Barbatti M, Lischka H, Salzmann S, Marian CM. UV excitation and radiationless deactivation of imidazole. The Journal of Chemical Physics. 130: 034305. PMID 19173519 DOI: 10.1063/1.3056197 |
0.643 |
|
| 2009 |
Tunega D, Gerzabek MH, Haberhauer G, Totsche KU, Lischka H. Model study on sorption of polycyclic aromatic hydrocarbons to goethite. Journal of Colloid and Interface Science. 330: 244-9. PMID 18996540 DOI: 10.1016/J.Jcis.2008.10.056 |
0.339 |
|
| 2009 |
Vazdar M, Eckert-Maksić M, Barbatti M, Lischka H. Excited-state non-adiabatic dynamics simulations of pyrrole Molecular Physics. 107: 845-854. DOI: 10.1080/00268970802665639 |
0.671 |
|
| 2009 |
Aquino AJA, Tunega D, Schaumann GE, Haberhauer G, Gerzabek MH, Lischka H. Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation The Journal of Physical Chemistry C. 113: 16468-16475. DOI: 10.1021/Jp9054796 |
0.351 |
|
| 2009 |
Pittner J, Lischka H, Barbatti M. Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings Chemical Physics. 356: 147-152. DOI: 10.1016/J.Chemphys.2008.10.013 |
0.568 |
|
| 2009 |
Borges I, Aquino AJA, Barbatti M, Lischka H. The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations International Journal of Quantum Chemistry. 109: 2348-2355. DOI: 10.1002/Qua.22043 |
0.666 |
|
| 2008 |
Szymczak JJ, Barbatti M, Lischka H. Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation. Journal of Chemical Theory and Computation. 4: 1189-99. PMID 26631695 DOI: 10.1021/Ct800148N |
0.592 |
|
| 2008 |
Lukes V, Solc R, Barbatti M, Elstner M, Lischka H, Kauffmann HF. Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. The Journal of Chemical Physics. 129: 164905. PMID 19045312 DOI: 10.1063/1.2998523 |
0.663 |
|
| 2008 |
Wang EB, Parish CA, Lischka H. An extended multireference study of the electronic states of para-benzyne. The Journal of Chemical Physics. 129: 044306. PMID 18681645 DOI: 10.1063/1.2955744 |
0.442 |
|
| 2008 |
Barbatti M, Lischka H. Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics. Journal of the American Chemical Society. 130: 6831-9. PMID 18444646 DOI: 10.1021/Ja800589P |
0.602 |
|
| 2008 |
Barbatti M, Ruckenbauer M, Szymczak JJ, Aquino AJ, Lischka H. Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance. Physical Chemistry Chemical Physics : Pccp. 10: 482-94. PMID 18183311 DOI: 10.1039/B709315M |
0.647 |
|
| 2008 |
Antol I, Eckert-Maksić M, Ončák M, Slavíček P, Lischka H. Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Collection of Czechoslovak Chemical Communications. 73: 1475-1494. DOI: 10.1135/Cccc20081475 |
0.485 |
|
| 2008 |
Lukeš V, Matuszná K, Rapta P, Šolc R, Dunsch L, Aquino aAJA, Lischka H. Experimental and Theoretical Study of Model Ladder Fluoranthenopyracylene with Two-Dimensional π-Conjugation upon Charging: Structure and Optical Properties Journal of Physical Chemistry C. 112: 3949-3958. DOI: 10.1021/Jp709948A |
0.412 |
|
| 2008 |
Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Acid–base properties of a goethite surface model: A theoretical view Geochimica Et Cosmochimica Acta. 72: 3587-3602. DOI: 10.1016/J.Gca.2008.04.037 |
0.356 |
|
| 2008 |
Shepard R, Kedziora GS, Lischka H, Shavitt I, Müller T, Szalay PG, Kállay M, Seth M. The accuracy of molecular bond lengths computed by multireference electronic structure methods Chemical Physics. 349: 37-57. DOI: 10.1016/J.Chemphys.2008.03.009 |
0.351 |
|
| 2008 |
Barbatti M, Aquino AJ, Lischka H. Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone Chemical Physics. 349: 278-286. DOI: 10.1016/J.Chemphys.2008.02.007 |
0.617 |
|
| 2008 |
Barbatti M, Belz S, Leibscher M, Lischka H, Manz J. Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis-trans isomerization of the dideuterated methaniminium cation Chemical Physics. 350: 145-153. DOI: 10.1016/J.Chemphys.2008.01.053 |
0.598 |
|
| 2008 |
Schriever C, Barbatti M, Stock K, Aquino AJ, Tunega D, Lochbrunner S, Riedle E, de Vivie-Riedle R, Lischka H. The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline Chemical Physics. 347: 446-461. DOI: 10.1016/J.Chemphys.2007.10.021 |
0.645 |
|
| 2008 |
Köppel H, Schubert B, Lischka H. Conical intersections and strong nonadiabatic coupling effects in singlet-excited acetylene: An ab initio quantum dynamical study Chemical Physics. 343: 319-328. DOI: 10.1016/J.Chemphys.2007.06.017 |
0.49 |
|
| 2008 |
Antol I, Barbatti M, Eckert-Maksić M, Lischka H. Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies Monatshefte FüR Chemie - Chemical Monthly. 139: 319-328. DOI: 10.1007/S00706-007-0803-2 |
0.681 |
|
| 2007 |
Antol I, Eckert-Maksić M, Barbatti M, Lischka H. Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study. The Journal of Chemical Physics. 127: 234303. PMID 18154378 DOI: 10.1063/1.2804862 |
0.648 |
|
| 2007 |
Georgieva I, Trendafilova N, Aquino AJ, Lischka H. Theoretical study of metal-ligand interaction in Sm(III), Eu(III), and Tb(III) complexes of coumarin-3-carboxylic acid in the gas phase and solution. Inorganic Chemistry. 46: 10926-36. PMID 17990875 DOI: 10.1021/Ic7016616 |
0.35 |
|
| 2007 |
Lukes V, Aquino AJ, Lischka H, Kauffmann HF. Dependence of optical properties of oligo-para-phenylenes on torsional modes and chain length. The Journal of Physical Chemistry. B. 111: 7954-62. PMID 17592865 DOI: 10.1021/Jp068496F |
0.513 |
|
| 2007 |
Cernusák I, Dallos M, Lischka H, Müller T, Uhlár M. On the ground and some low-lying excited states of ScB: a multiconfigurational study. The Journal of Chemical Physics. 126: 214311. PMID 17567200 DOI: 10.1063/1.2741522 |
0.489 |
|
| 2007 |
Barbatti M, Lischka H. Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine? The Journal of Physical Chemistry. A. 111: 2852-8. PMID 17388405 DOI: 10.1021/Jp070089W |
0.647 |
|
| 2007 |
Chidthong R, Hannongbua S, Aquino AJ, Wolschann P, Lischka H. Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. Journal of Computational Chemistry. 28: 1735-42. PMID 17340608 DOI: 10.1002/Jcc.20685 |
0.459 |
|
| 2007 |
Schreiber M, Barbatti M, Zilberg S, Lischka H, Gonzalez L. An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative. The Journal of Physical Chemistry. A. 111: 238-43. PMID 17214459 DOI: 10.1021/Jp066090X |
0.674 |
|
| 2007 |
Georgieva I, Trendafilova N, Aquino AJ, Lischka H. Excited-state proton transfer in 7-hydroxy-4-methylcoumarin along a hydrogen-bonded water wire. The Journal of Physical Chemistry. A. 111: 127-35. PMID 17201395 DOI: 10.1021/Jp0662202 |
0.469 |
|
| 2007 |
Barbatti M, Ruckenbauer M, Lischka H. The photodynamics of ethylene: a surface-hopping study on structural aspects. The Journal of Chemical Physics. 122: 174307. PMID 15910032 DOI: 10.1063/1.1888573 |
0.631 |
|
| 2007 |
Lukeš V, Matuszná K, Rapta P, Dunsch L, Aquino AJA, Lischka H. Electronic Excitations in a Ladder Type Fluoranthenopyracylene in its Neutral and Charged States: A Theoretical and Experimental Study Zeitschrift FüR Physikalische Chemie. 221: 911-928. DOI: 10.1524/Zpch.2007.221.7.911 |
0.4 |
|
| 2007 |
Tunega D, Goodman BA, Haberhauer G, Reichenauer TG, Gerzabek MH, Lischka H. Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates Clays and Clay Minerals. 55: 220-232. DOI: 10.1346/Ccmn.2007.0550211 |
0.368 |
|
| 2007 |
Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Interaction of the 2,4-dichlorophenoxyacetic acid herbicide with soil organic matter moieties: a theoretical study European Journal of Soil Science. 58: 889-899. DOI: 10.1111/J.1365-2389.2007.00928.X |
0.308 |
|
| 2007 |
Tunega D, Gerzabek MH, Haberhauer G, Lischka H. Formation of 2,4?D complexes on montmorillonites ? an ab initio molecular dynamics study European Journal of Soil Science. 58: 680-691. DOI: 10.1111/J.1365-2389.2006.00853.X |
0.315 |
|
| 2007 |
Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Quantum Chemical Adsorption Studies on the (110) Surface of the Mineral Goethite The Journal of Physical Chemistry C. 111: 877-885. DOI: 10.1021/Jp0649192 |
0.367 |
|
| 2007 |
Matuszná K, Lukeš V, Rapta P, Dunsch L, Aquino AJA, Lischka H. On the optical properties of fluoranthenopyracylene ladder type molecule series Synthetic Metals. 157: 214-221. DOI: 10.1016/J.Synthmet.2007.01.014 |
0.461 |
|
| 2007 |
Barbatti M, Granucci G, Persico M, Ruckenbauer M, Vazdar M, Eckert-Maksić M, Lischka H. The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems Journal of Photochemistry and Photobiology a: Chemistry. 190: 228-240. DOI: 10.1016/J.Jphotochem.2006.12.008 |
0.613 |
|
| 2007 |
Antol I, Eckert-Maksić M, Lischka H, Maksić ZB. [2.2.2]Propellane Isomerization by Grob Rearrangement: An Ab Initio MR-AQCC Study European Journal of Organic Chemistry. 2007: 3173-3178. DOI: 10.1002/Ejoc.200700124 |
0.408 |
|
| 2006 |
Barbatti M, Vazdar M, Aquino AJ, Eckert-Maksić M, Lischka H. The nonadiabatic deactivation paths of pyrrole. The Journal of Chemical Physics. 125: 164323. PMID 17092089 DOI: 10.1063/1.2363376 |
0.629 |
|
| 2006 |
Eckert-Maksić M, Vazdar M, Barbatti M, Lischka H, Maksić ZB. Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study. The Journal of Chemical Physics. 125: 64310. PMID 16942289 DOI: 10.1063/1.2222366 |
0.655 |
|
| 2006 |
Aquino AJ, Barbatti M, Lischka H. Excited-state properties and environmental effects for protonated schiff bases: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2089-96. PMID 16941558 DOI: 10.1002/Cphc.200600199 |
0.677 |
|
| 2006 |
Mitrić R, Bonacić-Koutecký V, Pittner J, Lischka H. Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster. The Journal of Chemical Physics. 125: 24303. PMID 16848580 DOI: 10.1063/1.2209233 |
0.471 |
|
| 2006 |
Barbatti M, Paier J, Lischka H. Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces. The Journal of Chemical Physics. 121: 11614-24. PMID 15634126 DOI: 10.1063/1.1807378 |
0.679 |
|
| 2006 |
Barbatti M, Aquino AJA, Lischka H. Ultrafast two-step process in the non-adiabatic relaxation of the CH2 molecule Molecular Physics. 104: 1053-1060. DOI: 10.1080/00268970500417945 |
0.656 |
|
| 2006 |
Zechmann G, Barbatti M, Lischka H, Pittner J, Bonačić-Koutecký V. Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene Chemical Physics Letters. 418: 377-382. DOI: 10.1016/J.Cplett.2005.11.015 |
0.64 |
|
| 2005 |
Barbatti M, Aquino AJ, Lischka H. A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F). The Journal of Physical Chemistry. A. 109: 5168-75. PMID 16833872 DOI: 10.1021/Jp050834+ |
0.678 |
|
| 2005 |
Aquino AJ, Lischka H, Hättig C. Excited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces. The Journal of Physical Chemistry. A. 109: 3201-8. PMID 16833649 DOI: 10.1021/Jp050288K |
0.468 |
|
| 2005 |
Lukeš V, Aquino A, Lischka H. Theoretical study of vibrational and optical spectra of methylene-bridged oligofluorenes Journal of Physical Chemistry A. 109: 10232-10238. PMID 16833316 DOI: 10.1021/Jp054248S |
0.481 |
|
| 2005 |
Beenken WJ, Lischka H. Spectral broadening and diffusion by torsional motion in biphenyl. The Journal of Chemical Physics. 123: 144311. PMID 16238395 DOI: 10.1063/1.2049269 |
0.384 |
|
| 2005 |
Schubert B, Köppel H, Lischka H. A wave-packet simulation of the low-lying singlet electronic transitions of acetylene. The Journal of Chemical Physics. 122: 184312. PMID 15918709 DOI: 10.1063/1.1890865 |
0.442 |
|
| 2005 |
Pitonak M, Lischka H. Excited-state potential energy surfaces of silaethylene: a MRCI investigation Molecular Physics. 103: 855-862. DOI: 10.1080/00268970412331333573 |
0.486 |
|
| 2005 |
Georgieva I, Trendafilova N, Aquino A, Lischka H. Excited state properties of 7-Hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study Journal of Physical Chemistry A. 109: 11860-11869. DOI: 10.1021/jp0524025 |
0.375 |
|
| 2005 |
Barbatti M, Granucci G, Persico M, Lischka H. Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene Chemical Physics Letters. 401: 276-281. DOI: 10.1016/J.Cplett.2004.11.069 |
0.686 |
|
| 2004 |
Lischka H, Ventura E, Dallos M. The Diels-Alder reaction of ethene and 1,3-butadiene: an extended multireference ab initio investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1365-71. PMID 15499852 DOI: 10.1002/Cphc.200400104 |
0.322 |
|
| 2004 |
Antol I, Eckert-Maksić M, Lischka H, Maksić ZB. On the bond-stretch isomerism in the benzo[1,2:4,5]dicyclobutadiene system--an ab initio MR-AQCC study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 975-81. PMID 15298383 DOI: 10.1002/Cphc.200301016 |
0.43 |
|
| 2004 |
Dallos M, Lischka H, Shepard R, Yarkony DR, Szalay PG. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene. The Journal of Chemical Physics. 120: 7330-9. PMID 15267643 DOI: 10.1063/1.1668631 |
0.358 |
|
| 2004 |
Lischka H, Dallos M, Szalay PG, Yarkony DR, Shepard R. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism. The Journal of Chemical Physics. 120: 7322-9. PMID 15267642 DOI: 10.1063/1.1668615 |
0.33 |
|
| 2004 |
Tunega D, Haberhauer G, Gerzabek MH, Lischka H. SORPTION OF PHENOXYACETIC ACID HERBICIDES ON THE KAOLINITE MINERAL SURFACE – AN AB INITIO MOLECULAR DYNAMICS SIMULATION Soil Science. 169: 44-54. DOI: 10.1097/01.Ss.0000112015.97541.F3 |
0.342 |
|
| 2004 |
Aquino AJA, Tunega D, Gerzabek MH, Lischka H. Modeling Catalytic Effects of Clay Mineral Surfaces on Peptide Bond Formation The Journal of Physical Chemistry B. 108: 10120-10130. DOI: 10.1021/Jp049149D |
0.35 |
|
| 2004 |
Antol I, Eckert-Maksic M, Lischka H. Ab Initio MR-CISD Study of Gas-Phase Basicity of Formamide in the First Excited Singlet State Journal of Physical Chemistry A. 108: 10317-10325. DOI: 10.1021/Jp048087O |
0.482 |
|
| 2004 |
Tunega D, Gerzabek MH, Lischka H. Ab Initio Molecular Dynamics Study of a Monomolecular Water Layer on Octahedral and Tetrahedral Kaolinite Surfaces The Journal of Physical Chemistry B. 108: 5930-5936. DOI: 10.1021/Jp037121G |
0.313 |
|
| 2004 |
Bauerfeldt GF, Lischka H. Multireference CI Study of Excitation Energies and Potential Energy Surfaces of CH3F† The Journal of Physical Chemistry A. 108: 3111-3118. DOI: 10.1021/Jp037091H |
0.33 |
|
| 2004 |
Dallos M, Lischka H. A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1 1 B u (V) state revisited Theoretical Chemistry Accounts. 112: 16-26. DOI: 10.1007/S00214-003-0557-9 |
0.47 |
|
| 2004 |
Monte SAd, Müller T, Dallos M, Lischka H, Diedenhofen M, Klamt A. Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD) Theoretical Chemistry Accounts. 111: 78-89. DOI: 10.1007/S00214-003-0530-7 |
0.417 |
|
| 2003 |
Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Adsorption of organic substances on broken clay surfaces: a quantum chemical study. Journal of Computational Chemistry. 24: 1853-63. PMID 14515368 DOI: 10.1002/Jcc.10342 |
0.339 |
|
| 2003 |
Monte SAd, Dallos M, Müller T, Lischka H. MR-CISD and MR-AQCC Calculation of Excited States of Malonaldehyde: Geometry Optimizations Using Analytical Energy Gradient Methods and a Systematic Investigation of Reference Configuration Sets Collection of Czechoslovak Chemical Communications. 68: 447-462. DOI: 10.1135/Cccc20030447 |
0.483 |
|
| 2003 |
Wirtz L, Burgdörfer J, Dallos M, Müller T, Lischka H. Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface Physical Review A. 68: 32902. DOI: 10.1103/Physreva.68.032902 |
0.35 |
|
| 2003 |
Ventura E, Dallos M, Lischka H. Revisiting the stationary points on the potential energy surface of tetramethylene at the MR-AQCC level using analytic gradients The Journal of Chemical Physics. 118: 10963-10972. DOI: 10.1063/1.1575191 |
0.354 |
|
| 2003 |
Ventura E, Dallos M, Lischka H. The valence-excited states T1–T4 and S1–S2 of acetylene: A high-level MR-CISD and MR-AQCC investigation of stationary points, potential energy surfaces, and surface crossings The Journal of Chemical Physics. 118: 1702-1713. DOI: 10.1063/1.1532312 |
0.432 |
|
| 2003 |
Ventura E, Andrade do Monte S, Dallos M, Lischka H. Cope Rearrangement of 1,5-Hexadiene: Full Geometry Optimizations Using Analytic MR-CISD and MR-AQCC Gradient Methods The Journal of Physical Chemistry A. 107: 1175-1180. DOI: 10.1021/Jp0259014 |
0.36 |
|
| 2003 |
Antol I, Eckert-Maksić M, Müller T, Dallos M, Lischka H. Valence and Rydberg states of protonated formaldehyde Chemical Physics Letters. 374: 587-593. DOI: 10.1016/S0009-2614(03)00770-X |
0.445 |
|
| 2002 |
Dallos M, Lischka H, Ventura Do Monte E, Hirsch M, Quapp W. Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: the S(0) surface of H(2)CO and the T(1) and T(2) surfaces of acetylene. Journal of Computational Chemistry. 23: 576-83. PMID 11948584 DOI: 10.1002/Jcc.10054 |
0.344 |
|
| 2002 |
Lischka H, Dallos M, Shepard R. Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence- and n-(3s,3p) Rydberg states of formaldehyde Molecular Physics. 100: 1647-1658. DOI: 10.1080/00268970210155121 |
0.469 |
|
| 2002 |
Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Theoretical Study of Adsorption Sites on the (001) Surfaces of 1:1 Clay Minerals Langmuir. 18: 139-147. DOI: 10.1021/La010914E |
0.354 |
|
| 2002 |
Tunega D, Benco L, Haberhauer G, Gerzabek MH, Lischka H. Ab Initio Molecular Dynamics Study of Adsorption Sites on the (001) Surfaces of 1:1 Dioctahedral Clay Minerals The Journal of Physical Chemistry B. 106: 11515-11525. DOI: 10.1021/Jp026391G |
0.347 |
|
| 2002 |
Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Solvent Effects on Hydrogen BondsA Theoretical Study The Journal of Physical Chemistry A. 106: 1862-1871. DOI: 10.1021/Jp013677X |
0.354 |
|
| 2002 |
Lischka H, Koehler HJ. Structure And Stability Of The Carbocations C2H3+ And C2H4X+, X = Hydrogen, Fluorine, Chlorine, And Methyl. Ab Initio Investigation Including Electron Correlation And A Comparison With Mindo 3 Results Cheminform. 9. DOI: 10.1002/Chin.197848067 |
0.302 |
|
| 2001 |
Benco L, Tunega D, Hafner J, Lischka H. Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study American Mineralogist. 86: 1057-1065. DOI: 10.2138/Am-2001-8-912 |
0.343 |
|
| 2001 |
Dallos M, Muller T, Lischka H, Shepard R. Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and MR-AQCC gradients and the conical intersection formed by the 1{sup 1}B{sub 1}({sigma}-{pi}*) and 2{sup 1}A{sub 1}({pi}-{pi}*) states. Journal of Chemical Physics. 114. DOI: 10.1063/1.1331107 |
0.426 |
|
| 2001 |
Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. A density-functional investigation of aluminium(III)–citrate complexes Physical Chemistry Chemical Physics. 3: 1979-1985. DOI: 10.1039/B008987G |
0.349 |
|
| 2001 |
Lischka H, Shepard R, Pitzer RM, Shavitt I, Dallos M, Müller T, Szalay PG, Seth M, Kedziora GS, Yabushita S, Zhang Z. High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density Physical Chemistry Chemical Physics. 3: 664-673. DOI: 10.1039/B008063M |
0.416 |
|
| 2001 |
Benco L, Tunega D, Hafner J, Lischka H. Ab initio density functional theory applied to the structure and proton dynamics of clays Chemical Physics Letters. 333: 479-484. DOI: 10.1016/S0009-2614(00)01412-3 |
0.409 |
|
| 2001 |
Müller T, Lischka H. Simultaneous calculation of Rydberg and valence excited states of formaldehyde Theoretical Chemistry Accounts. 106: 369-378. DOI: 10.1007/S002140100286 |
0.436 |
|
| 2001 |
Müller T, Dallos M, Lischka H, Dubrovay Z, Szalay PG. A systematic theoretical investigation of the valence excited states of the diatomic molecules B2, C2, N2 and O2 Theoretical Chemistry Accounts. 105: 227-243. DOI: 10.1007/S002140000210 |
0.408 |
|
| 2000 |
Aquino AJA, Tunega D, Haberhauer G, Gerzabek M, Lischka H. A density functional theoretical study on solvated Al3+–oxalate complexes: structures and thermodynamic properties Physical Chemistry Chemical Physics. 2: 2845-2850. DOI: 10.1039/B002495N |
0.329 |
|
| 2000 |
Szalay PG, Müller T, Lischka H. Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method Physical Chemistry Chemical Physics. 2: 2067-2073. DOI: 10.1039/B000224K |
0.382 |
|
| 2000 |
Bittererová M, Biskupič S, Lischka H, Jakubetz W. The barrier topography of the H + F2 potential energy surface Physical Chemistry Chemical Physics. 2: 513-521. DOI: 10.1039/A906695K |
0.434 |
|
| 2000 |
Tunega D, Haberhauer G, Gerzabek M, Lischka H. Interaction of Acetate Anion with Hydrated Al3+Cation: A Theoretical Study The Journal of Physical Chemistry A. 104: 6824-6833. DOI: 10.1021/Jp000699V |
0.372 |
|
| 2000 |
Sychrovsk� V, ?�rsky P, Lischka H. Bk approximation applied to the multireference configuration interaction method International Journal of Quantum Chemistry. 76: 185-196. DOI: 10.1002/(Sici)1097-461X(2000)76:2<185::Aid-Qua8>3.0.Co;2-N |
0.326 |
|
| 1999 |
Müller T, Dallos M, Lischka H. The Ethylene 1 1B1U V State Revisited Journal of Chemical Physics. 110: 7176-7184. DOI: 10.1063/1.478621 |
0.454 |
|
| 1998 |
Müller T, Xantheas SS, Dachsel H, Harrison RJ, Nieplocha J, Shepard R, Kedziora GS, Lischka H. A systematic ab initio investigation of the open and ring structures of ozone Chemical Physics Letters. 293: 72-80. DOI: 10.1016/S0009-2614(98)00798-2 |
0.327 |
|
| 1997 |
Irle S, Lischka H. Combined ab initio and density functional study on polaron to bipolaron transitions in oligophenyls and oligothiophenes The Journal of Chemical Physics. 107: 3021-3031. DOI: 10.1063/1.474701 |
0.568 |
|
| 1996 |
Parasuk V, Neogrády P, Lischka H, Urban M. A Comparison Of Variational And Coupled-Cluster Calculations Of Molecular Properties : The Polarizabilities Of Beo, 1Sigma G+, And C2, 1Sigma G+, 3Pi U, And 3Sigma G- The Journal of Physical Chemistry. 100: 6325-6331. DOI: 10.1021/Jp9529883 |
0.699 |
|
| 1996 |
Irle S, Lischka H. An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects Journal of Molecular Structure: Theochem. 364: 15-31. DOI: 10.1016/0166-1280(95)04465-5 |
0.555 |
|
| 1996 |
Irle S, Lischka H, Eichkorn K, Ahlrichs R. Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons - A density functional study Chemical Physics Letters. 257: 592-600. DOI: 10.1016/0009-2614(96)00605-7 |
0.543 |
|
| 1995 |
Irle S, Lischka H. Anabinitioinvestigation of the charge‐transfer complexes of alkali atoms with oligo (α,α′) thiophenes and oligoparaphenylenes: A model calculation on polaronic and bipolaronic defect structures The Journal of Chemical Physics. 103: 1508-1522. DOI: 10.1063/1.469772 |
0.569 |
|
| 1995 |
Černušák I, Lischka H. Isomerization of cyanoborane anion Chemical Physics Letters. 241: 261-266. DOI: 10.1016/0009-2614(95)00632-E |
0.341 |
|
| 1995 |
Bittererová M, Lischka H, Biskupič S. Ab initio calculation of stationary points for the ground and the first excited state of HCO International Journal of Quantum Chemistry. 55: 261-268. DOI: 10.1002/Qua.560550307 |
0.416 |
|
| 1994 |
Bittererová M, Biskupič S, Lischka H, Klimo V. Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π) Collection of Czechoslovak Chemical Communications. 59: 1241-1250. DOI: 10.1135/Cccc19941241 |
0.389 |
|
| 1994 |
Kovár̆ T, Lischka H. Structure and harmonic vibrational frequencies of cyclopentadiene in the lowest singlet states Journal of Molecular Structure-Theochem. 303: 71-82. DOI: 10.1016/0166-1280(94)80175-4 |
0.453 |
|
| 1994 |
Gomez PC, Bunker PR, Karpfen A, Lischka H. An Ab Initio Calculation of the Low-Frequency Vibrational Energies of the HCl Dimer Journal of Molecular Spectroscopy. 166: 441-448. DOI: 10.1006/Jmsp.1994.1207 |
0.417 |
|
| 1992 |
Kofranek M, Kovář T, Karpfen A, Lischka H. Ab initio studies on heterocyclic conjugated polymers: Structure and vibrational spectra of pyrrole, oligopyrroles, and polypyrrole The Journal of Chemical Physics. 96: 4464-4473. DOI: 10.1063/1.462809 |
0.351 |
|
| 1992 |
Kofranek M, Lischka H, Karpfen A. From butadiene to polyacetylene: An ab initio study on the vibrational spectra of polyenes The Journal of Chemical Physics. 96: 982-996. DOI: 10.1063/1.462119 |
0.367 |
|
| 1992 |
Shepard R, Lischka H, Szalay PG, Kovar T, Ernzerhof M. A general multireference configuration interaction gradient program Journal of Chemical Physics. 96: 2085-2098. DOI: 10.1063/1.462060 |
0.352 |
|
| 1992 |
Kofranek M, Kovář T, Lischka H, Karpfen A. Ab initio studies on heterocyclic conjugated polymers: structure and vibrational spectra of thiophene, oligothiophenes and polythiophene Journal of Molecular Structure: Theochem. 259: 181-198. DOI: 10.1016/0166-1280(92)87013-P |
0.375 |
|
| 1992 |
Kofranek M, Karpfen A, Lischka H. Gauche- versus s-cis-butadiene revisited: a molecular dynamics simulation of the Ar matrix effect Chemical Physics Letters. 189: 281-286. DOI: 10.1016/0009-2614(92)85140-6 |
0.341 |
|
| 1991 |
Karpfen A, Kurnig IJ, Lischka H. Ab initio studies on hydrogen-bonded trimers: structure and vibrational spectra of HCN(HF)2 and (HCN)2HF Journal of Molecular Structure-Theochem. 227: 337-350. DOI: 10.1016/0166-1280(91)85297-K |
0.416 |
|
| 1991 |
Birner P, Köhler H-, Karpfen A, Lischka H. An ab initio study of the polysulfane series H2S2 to H2S6 and of S8 Journal of Molecular Structure-Theochem. 226: 223-239. DOI: 10.1016/0166-1280(91)85004-Q |
0.379 |
|
| 1990 |
Szalay PG, Császár AG, Fogarasi G, Karpfen A, Lischka H. Anabinitiostudy of the structure and vibrational spectra of allyl and 1,4‐pentadienyl radicals The Journal of Chemical Physics. 93: 1246-1256. DOI: 10.1063/1.459189 |
0.315 |
|
| 1990 |
Jensen P, Bunker PR, Karpfen A, Kofranek M, Lischka H. An ab initio calculation of the intramolecular stretching spectra for the HF dimer and its D‐substituted isotopic species The Journal of Chemical Physics. 93: 6266-6280. DOI: 10.1063/1.458996 |
0.407 |
|
| 1990 |
Bunker PR, Jensen P, Karpfen A, Kofranek M, Lischka H. An ab initio calculation of the stretching energies for the HF dimer The Journal of Chemical Physics. 92: 7432-7440. DOI: 10.1063/1.458229 |
0.401 |
|
| 1990 |
Kurnig IJ, Lischka H, Karpfen A. Linear versus cyclic (HCN)3: An ab initio study on structure, vibrational spectra, and infrared intensities Journal of Chemical Physics. 92: 2469-2477. DOI: 10.1063/1.457990 |
0.426 |
|
| 1990 |
Kofranek M, Karpeen A, Lischka H. A scaled force field for polyenes derived from ab initio calculations including electron correlation effects International Journal of Quantum Chemistry. 38: 721-732. DOI: 10.1002/Qua.560382472 |
0.312 |
|
| 1989 |
Bunker PR, Carrington T, Gomez PC, Marshall MD, Kofranek M, Lischka H, Karpfen A. An ab initio semirigid bender calculation of the rotation and trans-tunneling spectra of (HF)2 and (DF)2 The Journal of Chemical Physics. 91: 5154-5159. DOI: 10.1063/1.457613 |
0.381 |
|
| 1989 |
Szalay PG, Lischka H, Karpfen A. Relative stabilities of the s-cis and gauche structures of 1,3-butadiene The Journal of Physical Chemistry. 93: 6629-6631. DOI: 10.1021/J100355A012 |
0.331 |
|
| 1989 |
Bunker PR, Jensen P, Karpfen A, Lischka H. A theoretical calculation of the rotation-vibration energies for lithium hydroxide, LiOH Journal of Molecular Spectroscopy. 135: 89-104. DOI: 10.1016/0022-2852(89)90357-3 |
0.348 |
|
| 1988 |
Bunker PR, Kofranek M, Lischka H, Karpfen A. An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations The Journal of Chemical Physics. 89: 3002-3007. DOI: 10.1063/1.455007 |
0.371 |
|
| 1987 |
Kofranek M, Lischka H, Karpfen A. Ab initiostudies on structure, vibrational spectra and infrared intensities of HCN, (HCN)2and (HCN)3 Molecular Physics. 61: 1519-1539. DOI: 10.1080/00268978700101961 |
0.379 |
|
| 1987 |
Szalay PG, Karpfen A, Lischka H. SCF and electron correlation studies on structures and harmonic in‐plane force fields of ethylene, trans 1,3‐butadiene, and all‐trans 1,3,5‐hexatriene The Journal of Chemical Physics. 87: 3530-3538. DOI: 10.1063/1.452998 |
0.359 |
|
| 1987 |
Bouteiller Y, Mijoule C, Karpfen A, Lischka H, Schuster P. Theoretical vibrational investigation of hydrogen-bonded complexes: application to hydrogen chloride...ammonia, hydrogen chloride...methylamine, and hydrogen bromide...ammonia The Journal of Physical Chemistry. 91: 4464-4466. DOI: 10.1021/J100301A009 |
0.334 |
|
| 1986 |
Karpfen A, Lischka H. Ab initio calculations on the excited states of π-systems. II. Valence excitations in diacetylene Chemical Physics. 102: 91-102. DOI: 10.1016/0301-0104(86)85120-5 |
0.319 |
|
| 1984 |
Köhler H, Lischka H. Bridged structures in multiply bonded silicon compounds: Disilyne, protonated disilyne and disilene Chemical Physics Letters. 112: 33-40. DOI: 10.1016/0009-2614(84)87036-0 |
0.314 |
|
| 1983 |
Lischka H, Koehler HJ. Ab initio investigation on the lowest singlet and triplet state of disilyne (Si2H2) Journal of the American Chemical Society. 105: 6646-6649. DOI: 10.1021/Ja00360A016 |
0.445 |
|
| 1983 |
Kohler H, Lischka H. Additions and Corrections - A Systematic Investigation on the Structure and Stability of the Lowest Singlet and Triplet States of Si2H4and SiH3SiH and the Analogous Carbon Compounds SiH2CH2, SiH3CH, Ch3SiH, C2H4, and CH3CH Journal of the American Chemical Society. 105: 3745-3745. DOI: 10.1021/Ja00349A604 |
0.311 |
|
| 1983 |
Weller T, Meiler W, Köhler H-, Lischka H, Höller R. Ab initio calculation of magnetic properties of CO, the equilibrium geometry and the 13C, 17O and 27Al NMR shielding tensors of the system Chemical Physics Letters. 98: 541-544. DOI: 10.1016/0009-2614(83)80237-1 |
0.335 |
|
| 1983 |
Köhler H, Lischka H. The structure of protonated disilene Chemical Physics Letters. 98: 454-456. DOI: 10.1016/0009-2614(83)80086-4 |
0.367 |
|
| 1983 |
Koehler HJ, Lischka H. A systematic investigation on the structure and stability of the lowest singlet and triplet states of Si2H4 and SiH3SiH and the carbon analogous compounds SiH2CH2, SiH3CH, CH3SiH, C2H4, and CH3CH Cheminform. 14. DOI: 10.1002/Chin.198304075 |
0.308 |
|
| 1982 |
Koehler HJ, Lischka H. A systematic investigation on the structure and stability of the lowest singlet and triplet states of Si2H4 and SiH3SiH and the carbon analogous compounds SiH2CH2, SiH3CH, CH3SiH, C2H4, and CH3CH Journal of the American Chemical Society. 104: 5884-5889. DOI: 10.1021/Ja00386A006 |
0.308 |
|
| 1982 |
Lischka H, Köhler H. On the structure and stability of singlet and triplet disilene and silylsilylene Chemical Physics Letters. 85: 467-471. DOI: 10.1016/0009-2614(82)83495-7 |
0.391 |
|
| 1981 |
Lischka H, Shepard R, Brown FB, Shavitt I. New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations International Journal of Quantum Chemistry. 20: 91-100. DOI: 10.1002/Qua.560200810 |
0.311 |
|
| 1979 |
Lischka H, Köhler H. A theoretical investigation on the systems C2H5O+ and C2H5S+ Chemical Physics Letters. 63: 326-331. DOI: 10.1016/0009-2614(79)87029-3 |
0.33 |
|
| 1979 |
Lukovitz I, Karpfen A, Lischka H, Schuster P. Ab initio LCMO studies on the hydration of formate ion Chemical Physics Letters. 63: 151-154. DOI: 10.1016/0009-2614(79)80478-9 |
0.338 |
|
| 1979 |
Lischka H. A note on the AB initio calculation of intermolecular potentials: the HF dimer Chemical Physics Letters. 66: 108-110. DOI: 10.1016/0009-2614(79)80378-4 |
0.374 |
|
| 1979 |
Köhler H, Lischka H. The C2H 3 + cation and its interaction with HF Theoretical Chemistry Accounts. 54: 23-34. DOI: 10.1007/Bf00938770 |
0.336 |
|
| 1978 |
Karpfen A, Schuster P, Petkov J, Lischka H. Ab initio study of structure and vibrational spectra of SN+, SN, and S2N2 Journal of Chemical Physics. 68: 3884-3890. DOI: 10.1063/1.436196 |
0.378 |
|
| 1978 |
Lischka H, Koehler HJ. Structure and stability of the carbocations C2H3+ and C2H4X+, X = hydrogen, fluorine, chlorine, and methyl. Ab initio investigation including electron correlation and a comparison with MINDO/3 results Journal of the American Chemical Society. 100: 5297-5305. DOI: 10.1021/Ja00485A010 |
0.302 |
|
| 1978 |
Köhler H, Lischka H. Ab initio calculations including electron correlation, and mindo/3 calculations on the system C2H+7 Chemical Physics Letters. 58: 175-179. DOI: 10.1016/0009-2614(78)80272-3 |
0.37 |
|
| 1977 |
Lischka H. Electronic structure and proton affinity of methylenephosphorane by ab initio methods including electron correlation Journal of the American Chemical Society. 99: 353-360. DOI: 10.1021/Ja00444A007 |
0.318 |
|
| 1975 |
Ahlrichs R, Lischka H, Zurawski B, Kutzelnigg W. PNO–CI (pair‐natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6 Journal of Chemical Physics. 63: 4685-4694. DOI: 10.1063/1.431254 |
0.576 |
|
| 1975 |
Ahlrichs R, Driessler F, Lischka H, Staemmler V, Kutzelnigg W. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom Journal of Chemical Physics. 62: 1235-1247. DOI: 10.1063/1.430638 |
0.606 |
|
| 1975 |
Ahlrichs R, Lischka H, Staemmler V, Kutzelnigg W. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states Journal of Chemical Physics. 62: 1225-1234. DOI: 10.1063/1.430637 |
0.598 |
|
| 1974 |
Lischka H. Ab initio calculations on intermolecular forces. III. Effect of electron correlation on the hydrogen bond in the hydrofluoric acid dimer Journal of the American Chemical Society. 96: 4761-4766. DOI: 10.1021/Ja00822A006 |
0.334 |
|
| 1974 |
LISCHKA H. ChemInform Abstract: AB INITIO CALCULATIONS ON INTERMOLECULAR FORCES PART 3, EFFECT OF ELECTRON CORRELATION ON THE HYDROGEN BOND IN THE HF DIMER Chemischer Informationsdienst. 5: no-no. DOI: 10.1002/Chin.197440007 |
0.346 |
|
| 1971 |
Russegger P, Lischka H, Schuster P. Ab initio calculations of molecules with efficient GTO basis sets Chemical Physics Letters. 12: 392-395. DOI: 10.1016/0009-2614(71)85094-7 |
0.376 |
|
| 1971 |
Jakubetz W, Lischka H, Rosmus P, Schuster P. On the role of configuration interaction in semi-empirical methods. (CI calculations of energy surfaces) Chemical Physics Letters. 11: 38-41. DOI: 10.1016/0009-2614(71)80526-2 |
0.39 |
|
| 1970 |
Lischka H, Plesser T, Schuster P. LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V) Chemical Physics Letters. 6: 263-266. DOI: 10.1016/0009-2614(70)85069-2 |
0.314 |
|
| 1969 |
Derflinger G, Lischka H. Ein nach der iterativen Methode der kleinsten Quadrate aus UV-Spektren abgeschätzter HMO-Parametersatz für die Heteroatome Monatshefte Fur Chemie. 100: 1003-1014. DOI: 10.1007/Bf00900588 |
0.656 |
|
| 1968 |
Lischka H, Derflinger G. Zur Analyse von Bandenspektren, 2. Mitt Monatshefte F�R Chemie. 99: 2450-2459. DOI: 10.1007/Bf01154363 |
0.649 |
|
| 1968 |
Derflinger G, Lischka H. Zur Analyse von Bandenspektren Monatshefte Fur Chemie. 99: 1851-1865. DOI: 10.1007/Bf00904319 |
0.652 |
|
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