| Year |
Citation |
Score |
| 2020 |
Neupane S, Rahman RK, Baker J, Arafin F, Ninnemann E, Thurmond K, Wang C, Masunov AE, Vasu SS. DMMP pyrolysis and oxidation studies at high temperature inside a shock tube using laser absorption measurements of CO Combustion and Flame. 214: 14-24. DOI: 10.1016/J.Combustflame.2019.12.014 |
0.303 |
|
| 2019 |
Wang CH, Masunov AE, Allison TC, Chang S, Lim C, Jin Y, Vasu SS. Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O ⇌ HO + O and H + O ⇌ HO. The Journal of Physical Chemistry. A. PMID 31820644 DOI: 10.1021/Acs.Jpca.9B08789 |
0.319 |
|
| 2019 |
Wang CH, Masunov AE, Panteleev SV, Allison TC, Chung S, Lim C, Jin Y, Vasu SS. Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C2H6 ⇌ CH3 + CH3. The Journal of Physical Chemistry. A. PMID 31034229 DOI: 10.1021/Acs.Jpca.9B02302 |
0.317 |
|
| 2019 |
Neupane S, Rahman RK, Masunov AE, Vasu SS. Theoretical Calculation of Reaction Rates and Combustion Kinetic Modeling Study of Tri-Ethyl Phosphate (TEP). The Journal of Physical Chemistry. A. PMID 30924652 DOI: 10.1021/Acs.Jpca.9B00636 |
0.328 |
|
| 2019 |
Panteleev SV, Masunov AE, Vasu SS. Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination Journal of Molecular Modeling. 25: 1-9. PMID 30631947 DOI: 10.1007/S00894-018-3912-4 |
0.314 |
|
| 2019 |
Ignatov SK, Razuvaev AG, Loginova AS, Masunov AE. Global Structure Optimization of Pt Clusters Based on the Modified Empirical Potentials, Calibrated using Density Functional Theory Journal of Physical Chemistry C. 123: 29024-29036. DOI: 10.1021/Acs.Jpcc.9B08691 |
0.31 |
|
| 2018 |
Masunov AE, Wait EE, Vasu SS. Catalytic Effect of Carbon Dioxide on Reaction OH + CO → H + CO2 in Supercritical Environment: Master Equation Study. Journal of Physical Chemistry A. 122: 6355-6359. PMID 30062895 DOI: 10.1021/Acs.Jpca.8B04501 |
0.314 |
|
| 2018 |
Neupane S, Barak S, Ninnemann E, Loparo Z, Masunov AE, Vasu SS. Shock Tube/ Laser Absorption Experiments and Kinetic Modelling Study of Tri-Ethyl Phosphate (TEP) Combustion. The Journal of Physical Chemistry. A. PMID 29584936 DOI: 10.1021/Acs.Jpca.8B00800 |
0.32 |
|
| 2018 |
Rivera-Jacquez HJ, Masunov AE. Theoretical study of chromophores for biological sensing: Understanding the mechanism of rhodol based multi-chromophoric systems. Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 198: 123-135. PMID 29525563 DOI: 10.1016/J.Saa.2018.02.047 |
0.357 |
|
| 2018 |
Panteleev SV, Masunov AE, Vasu SS. Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO + OH → CO2 + H Reaction Kinetics. Journal of Physical Chemistry A. 122: 3337-3345. PMID 29504747 DOI: 10.1021/Acs.Jpca.7B12233 |
0.317 |
|
| 2018 |
Varlamova LA, Ignatov SK, Fukina DG, Konakov AA, Masunov AE, Suleymanov EV. Nonlinear Optical Properties of Mixed Oxide Crystals CsNbMoO6 and CsTaMoO6: A Periodic CPHF/KS Study Journal of Physical Chemistry C. 122: 24907-24916. DOI: 10.1021/Acs.Jpcc.8B07117 |
0.349 |
|
| 2018 |
Masunov AE, Torres K, Dyakov AA, Yushina ID, Bartashevich EV. First-Principles Crystal Engineering of Nonlinear Optical Materials. II. Effect of Halogen Bonds on the Structure and Properties of Triiodobenzenes Journal of Physical Chemistry C. 122: 22622-22631. DOI: 10.1021/Acs.Jpcc.8B04932 |
0.356 |
|
| 2018 |
Yushina ID, Masunov AE, Lopez D, Dyakov AA, Bartashevich EV. Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2-Iodo-3-hydroxypyridine Crystal Growth & Design. 18: 5069-5079. DOI: 10.1021/Acs.Cgd.8B00529 |
0.358 |
|
| 2017 |
Esipova TV, Rivera-Jacquez HJ, Weber B, Masunov AE, Vinogradov SA. Stabilizing g-States in Centrosymmetric Tetrapyrroles: Two-Photon-Absorbing Porphyrins with Bright Phosphorescence. The Journal of Physical Chemistry. A. PMID 28766943 DOI: 10.1021/Acs.Jpca.7B04333 |
0.347 |
|
| 2017 |
Masunov AE, Wait E, Vasu SS. Quantum Chemical Study of CH3 + O2 Combustion Reaction System: Catalytic Effects of Additional CO2 Molecule Journal of Physical Chemistry A. 121: 5681-5689. PMID 28722407 DOI: 10.1021/Acs.Jpca.7B04897 |
0.311 |
|
| 2017 |
Masunov AE, Tannu A, Dyakov AA, Matveeva AD, Freidzon AY, Odinokov AV, Bagaturyants AA. First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea. Journal of Chemical Physics. 146: 244104-244104. PMID 28668052 DOI: 10.1063/1.4986793 |
0.317 |
|
| 2017 |
Masunov AE, Wait EE, Atlanov AA, Vasu SS. Quantum Chemical Study of Supercritical Carbon Dioxide Effects on Combustion Kinetics. Journal of Physical Chemistry A. 121: 3728-3735. PMID 28471684 DOI: 10.1021/Acs.Jpca.7B02638 |
0.33 |
|
| 2017 |
Shaydyuk Y, Levchenko S, Kurhuzenkau S, Anderson D, Masunov A, Kachkovsky O, Slominsky Y, Bricks J, Belfield K, Bondar M. Linear photophysics, two-photon absorption and femtosecond transient absorption spectroscopy of styryl dye bases Journal of Luminescence. 183: 360-367. DOI: 10.1016/J.Jlumin.2016.11.073 |
0.375 |
|
| 2017 |
Yushina ID, Batalov VI, Bartashevich EV, Davydov AO, Zelenovskiy PS, Masunov AE. Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl-bis-thioquinolinium triiodide at low temperature Journal of Raman Spectroscopy. 48: 1411-1413. DOI: 10.1002/Jrs.5159 |
0.339 |
|
| 2016 |
Esipova TV, Rivera-Jacquez HJ, Weber B, Masunov AE, Vinogradov SA. Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of π-Extension and Peripheral Substitution. Journal of the American Chemical Society. 138: 15648-15662. PMID 27934026 DOI: 10.1021/Jacs.6B09157 |
0.366 |
|
| 2016 |
Masunov AE, Atlanov AA, Vasu SS. Potential Energy Surfaces for the Reactions of HO2 Radical with CH2O and HO2 in CO2 Environment. The Journal of Physical Chemistry. A. 120: 7681-7688. PMID 27552660 DOI: 10.1021/Acs.Jpca.6B07257 |
0.325 |
|
| 2016 |
Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Masunov AE, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447 |
0.335 |
|
| 2016 |
Masunov AE, Wait E, Vasu SS. Chemical Reaction CO+OH(•) → CO2+H(•) Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces. The Journal of Physical Chemistry. A. 120: 6023-8. PMID 27351778 DOI: 10.1021/Acs.Jpca.6B03242 |
0.35 |
|
| 2016 |
Sui B, Bondar MV, Anderson D, Rivera-Jacquez HJ, Masunov AE, Belfield KD. New Two-Photon Absorbing BODIPY-Based Fluorescent Probe: Linear Photophysics, Stimulated Emission, and Ultrafast Spectroscopy The Journal of Physical Chemistry C. 120: 14317-14329. DOI: 10.1021/Acs.Jpcc.6B04426 |
0.33 |
|
| 2016 |
Liu T, Bondar MV, Belfield KD, Anderson D, Masunov AE, Hagan DJ, Van Stryland EW. Linear Photophysics and Femtosecond Nonlinear Spectroscopy of a Star-Shaped Squaraine Derivative with Efficient Two-Photon Absorption Journal of Physical Chemistry C. 120: 11099-11110. DOI: 10.1021/Acs.Jpcc.6B02446 |
0.382 |
|
| 2015 |
Inerbaev TM, Karakoti AS, Kuchibhatla SV, Kumar A, Masunov AE, Seal S. Aqueous medium induced optical transitions in cerium oxide nanoparticles. Physical Chemistry Chemical Physics : Pccp. 17: 6217-21. PMID 25655842 DOI: 10.1039/C4Cp04961F |
0.314 |
|
| 2015 |
Masunov AE, Anderson D, Freidzon AY, Bagaturyants AA. Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field Journal of Physical Chemistry A. 119: 6807-6815. DOI: 10.1021/Acs.Jpca.5B03877 |
0.323 |
|
| 2014 |
Bashmakova NV, Shaydyuk YO, Levchenko SM, Masunov AE, Przhonska OV, Bricks JL, Kachkovsky OD, Slominsky YL, Piryatinski YP, Belfield KD, Bondar MV. Design and electronic structure of new styryl dye bases: steady-state and time-resolved spectroscopic studies. The Journal of Physical Chemistry. A. 118: 4502-9. PMID 24918283 DOI: 10.1021/Jp503263F |
0.371 |
|
| 2014 |
Nayyar IH, Masunov AE. Two-photon absorption spectra predicted by semiempirical methods Journal of Computational and Theoretical Nanoscience. 11: 2208-2220. DOI: 10.1166/Jctn.2014.3629 |
0.372 |
|
| 2014 |
Crotty AM, Gizzi AN, Rivera-Jacquez HJ, Masunov AE, Hu Z, Geldmeier JA, Gesquiere AJ. Molecular packing in organic solar cell materials: Insights from the emission line shapes of P3HT/PCBM polymer blend nanoparticles Journal of Physical Chemistry C. 118: 19975-19984. DOI: 10.1021/Jp5040932 |
0.309 |
|
| 2014 |
Ignatov SK, Gadzhiev OB, Razuvaev AG, Masunov AE, Schrems O. Adsorption of glyoxal (CHOCHO) and its UV photolysis products on the surface of atmospheric ice nanoparticles. DFT and density functional tight-binding study Journal of Physical Chemistry C. 118: 7398-7413. DOI: 10.1021/Jp411523G |
0.325 |
|
| 2014 |
Gangopadhyay S, Frolov DD, Masunov AE, Seal S. Structure and properties of cerium oxides in bulk and nanoparticulate forms Journal of Alloys and Compounds. 584: 199-208. DOI: 10.1016/J.Jallcom.2013.09.013 |
0.308 |
|
| 2013 |
Suponitsky KY, Masunov AE. Supramolecular step in design of nonlinear optical materials: Effect of π...π stacking aggregation on hyperpolarizability. The Journal of Chemical Physics. 139: 094310. PMID 24028120 DOI: 10.1063/1.4819265 |
0.365 |
|
| 2013 |
Peceli D, Hu H, Fishman DA, Webster S, Przhonska OV, Kurdyukov VV, Slominsky YL, Tolmachev AI, Kachkovski AD, Gerasov AO, Masunov AE, Hagan DJ, Van Stryland EW. Enhanced intersystem crossing rate in polymethine-like molecules: sulfur-containing squaraines versus oxygen-containing analogues. The Journal of Physical Chemistry. A. 117: 2333-46. PMID 23427868 DOI: 10.1021/Jp400276G |
0.405 |
|
| 2013 |
Draguta S, Fonari MS, Masunov AE, Zazueta J, Sullivan S, Antipin MY, Timofeeva TV. New acentric materials constructed from aminopyridines and 4-nitrophenol Crystengcomm. 15: 4700-4710. DOI: 10.1039/C3Ce40291F |
0.335 |
|
| 2013 |
Moreshead WV, Przhonska OV, Bondar MV, Kachkovski AD, Nayyar IH, Masunov AE, Woodward AW, Belfield KD. Design of a new optical material with broad spectrum linear and two-photon absorption and solvatochromism Journal of Physical Chemistry C. 117: 23133-23147. DOI: 10.1021/Jp406500T |
0.361 |
|
| 2013 |
Nayyar IH, Masunov AE, Tretiak S. Comparison of TD-DFT methods for the calculation of two-photon absorption spectra of oligophenylvinylenes Journal of Physical Chemistry C. 117: 18170-18189. DOI: 10.1021/Jp403981D |
0.37 |
|
| 2013 |
Ganin EV, Masunov AE, Siminel AV, Fonari MS. Preparation, characterization, and electronic structure of asymmetric isonaphthalimide: Mechanism of dual fluorescence in solid state Journal of Physical Chemistry C. 117: 18154-18162. DOI: 10.1021/Jp402016J |
0.361 |
|
| 2013 |
Mikhailov IA, Musiał M, Masunov AE. Permanent dipole moments and energies of excited states from density functional theory compared with coupled cluster predictions: Case of para-nitroaniline Computational and Theoretical Chemistry. 1019: 23-32. DOI: 10.1016/J.Comptc.2013.06.032 |
0.376 |
|
| 2013 |
Berhanu WM, Masunov AE. The Atomic Level Interaction of Polyphenols with the Aβ Oligomer Aggregate, A Molecular Dynamic Guidance for Rational Drug Design Polyphenols in Human Health and Disease. 1: 59-70. DOI: 10.1016/B978-0-12-398456-2.00006-2 |
0.308 |
|
| 2012 |
Hu H, Fishman DA, Gerasov AO, Przhonska OV, Webster S, Padilha LA, Peceli D, Shandura M, Kovtun YP, Kachkovski AD, Nayyar IH, Masunov AE, Tongwa P, Timofeeva TV, Hagan DJ, et al. Two-Photon Absorption Spectrum of a Single Crystal Cyanine-like Dye. The Journal of Physical Chemistry Letters. 3: 1222-1228. PMID 26288058 DOI: 10.1021/Jz300222H |
0.356 |
|
| 2012 |
Gadzhiev OB, Ignatov SK, Krisyuk BE, Maiorov AV, Gangopadhyay S, Masunov AE. Quantum chemical study of the initial step of ozone addition to the double bond of ethylene Journal of Physical Chemistry A. 116: 10420-10434. PMID 22992182 DOI: 10.1021/Jp307738P |
0.359 |
|
| 2012 |
Berhanu WM, Masunov AE. Alternative packing modes leading to amyloid polymorphism in five fragments studied with molecular dynamics. Biopolymers. 98: 131-144. PMID 22020870 DOI: 10.1002/Bip.21731 |
0.307 |
|
| 2012 |
Berhanu WM, Masunov AE. Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: Molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants Journal of Molecular Modeling. 18: 891-903. PMID 21625904 DOI: 10.1007/S00894-011-1030-7 |
0.311 |
|
| 2012 |
Goel S, Masunov AE. Density functional theory study of small nickel clusters Journal of Molecular Modeling. 18: 783-790. PMID 21594762 DOI: 10.1007/S00894-011-1100-X |
0.317 |
|
| 2011 |
Gadzhiev OB, Ignatov SK, Gangopadhyay S, Masunov AE, Petrov AI. Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited. Journal of Chemical Theory and Computation. 7: 2021-4. PMID 26606472 DOI: 10.1021/Ct100754M |
0.335 |
|
| 2011 |
Luchita G, Bondar MV, Yao S, Mikhailov IA, Yanez CO, Przhonska OV, Masunov AE, Belfield KD. Efficient photochromic transformation of a new fluorenyl diarylethene: one- and two-photon absorption spectroscopy. Acs Applied Materials & Interfaces. 3: 3559-67. PMID 21830820 DOI: 10.1021/Am200783C |
0.361 |
|
| 2011 |
Berhanu WM, Masunov AE. Molecular dynamic simulation of wild type and mutants of the polymorphic amyloid NNQNTF segments of elk prion: Structural stability and thermodynamic of association Biopolymers. 95: 573-590. PMID 21384336 DOI: 10.1002/Bip.21611 |
0.308 |
|
| 2011 |
Berhanu WM, Masunov AE. Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN Journal of Molecular Modeling. 17: 2423-2442. PMID 21174134 DOI: 10.1007/S00894-010-0912-4 |
0.315 |
|
| 2011 |
Borowska L, Fritzsche S, Kik PG, Masunov AE. Near-field enhancement of infrared intensities for f-f transitions in Er3+ ions close to the surface of silicon nanoparticles Journal of Molecular Modeling. 17: 423-428. PMID 20490882 DOI: 10.1007/S00894-010-0708-6 |
0.306 |
|
| 2011 |
Patel PD, Masunov AE. Theoretical study of photochromic compounds: Part 3. Prediction of thermal stability Journal of Physical Chemistry C. 115: 10292-10297. DOI: 10.1021/Jp200980V |
0.351 |
|
| 2011 |
Goel S, Masunov AE. Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory International Journal of Quantum Chemistry. 111: 4276-4287. DOI: 10.1002/Qua.22950 |
0.375 |
|
| 2010 |
Passier R, Ritchie JP, Toro C, Diaz C, Masunov AE, Belfield KD, Hernandez FE. Thermally controlled preferential molecular aggregation state in a thiacarbocyanine dye. The Journal of Chemical Physics. 133: 134508. PMID 20942547 DOI: 10.1063/1.3483896 |
0.308 |
|
| 2010 |
Gangopadhyay S, Masunov AE, Poalelungi E, Leuenberger MN. Weak antiferromagnetic coupling in molecular ring is predicted correctly by density functional theory plus Hubbard U. The Journal of Chemical Physics. 132: 244104. PMID 20590178 DOI: 10.1063/1.3421645 |
0.34 |
|
| 2010 |
Belfield KD, Bondar MV, Frazer A, Morales AR, Kachkovsky OD, Mikhailov IA, Masunov AE, Przhonska OV. Fluorene-based metal-ion sensing probe with high sensitivity to Zn2+ and efficient two-photon absorption. The Journal of Physical Chemistry. B. 114: 9313-21. PMID 20590077 DOI: 10.1021/Jp104450M |
0.32 |
|
| 2010 |
Kuchma MH, Komanski CB, Colon J, Teblum A, Masunov AE, Alvarado B, Babu S, Seal S, Summy J, Baker CH. Phosphate ester hydrolysis of biologically relevant molecules by cerium oxide nanoparticles Nanomedicine: Nanotechnology, Biology, and Medicine. 6: 738-744. PMID 20553964 DOI: 10.1016/J.Nano.2010.05.004 |
0.312 |
|
| 2010 |
Berhanu WM, Masunov AE. Natural polyphenols as inhibitors of amyloid aggregation. Molecular dynamics study of GNNQQNY heptapeptide decamer Biophysical Chemistry. 149: 12-21. PMID 20456856 DOI: 10.1016/J.Bpc.2010.03.003 |
0.319 |
|
| 2010 |
Inerbaev TM, Seal S, Masunov AE. Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles Journal of Molecular Modeling. 16: 1617-1623. PMID 20195666 DOI: 10.1007/S00894-010-0671-2 |
0.339 |
|
| 2010 |
Berhanu WM, Mikhailov IA, Masunov AE. Are density functional theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation? Journal of Molecular Modeling. 16: 1093-1101. PMID 19924452 DOI: 10.1007/S00894-009-0610-2 |
0.357 |
|
| 2010 |
Masunov AE, Mikhailov IA. Theory and computations of two-photon absorbing photochromic chromophores European Journal of Chemistry. 1: 142-161. DOI: 10.5155/Eurjchem.1.2.142-161.119 |
0.365 |
|
| 2010 |
Webster S, Peceli D, Hu H, Padilha LA, Przhonska OV, Masunov AE, Gerasov AO, Kachkovski AD, Slominsky YL, Tolmachev AI, Kurdyukov VV, Viniychuk OO, Barrasso E, Lepkowicz R, Hagan DJ, et al. Near-unity quantum yields for intersystem crossing and singlet oxygen generation in polymethine-like molecules: Design and experimental realization Journal of Physical Chemistry Letters. 1: 2354-2360. DOI: 10.1021/Jz100381V |
0.357 |
|
| 2010 |
Ganopadhyay S, Masunov AE, Inerbaev T, Mesit J, Guha RK, Sleiti AK, Kapat JS. Understanding oxygen vacancy migration and clustering in barium strontiumcobalt iron oxide Solid State Ionics. 181: 1067-1073. DOI: 10.1016/J.Ssi.2010.05.014 |
0.312 |
|
| 2010 |
Masunov AE. Theoretical spectroscopy of carbocyanine dyes made accurate by frozen density correction to excitation energies obtained by TD-DFT International Journal of Quantum Chemistry. 110: 3095-3100. DOI: 10.1002/Qua.22923 |
0.359 |
|
| 2009 |
Suponitsky KY, Liao Y, Masunov AE. Electronic hyperpolarizabilities for donor-acceptor molecules with long conjugated bridges: calculations versus experiment. The Journal of Physical Chemistry. A. 113: 10994-1001. PMID 19772332 DOI: 10.1021/Jp902293Q |
0.362 |
|
| 2009 |
Patel PD, Masunov AE. Theoretical study of photochromic compounds. 1. Bond length alternation and absorption spectra for the open and closed forms of 29 diarylethene derivatives. The Journal of Physical Chemistry. A. 113: 8409-14. PMID 19569671 DOI: 10.1021/Jp900485P |
0.38 |
|
| 2009 |
Toro C, De Boni L, Yao S, Ritchie JP, Masunov AE, Belfield KD, Hernandez FE. Linear and nonlinear optical characterizations of a monomeric symmetric squaraine-based dye in solution. The Journal of Chemical Physics. 130: 214504. PMID 19508073 DOI: 10.1063/1.3147011 |
0.377 |
|
| 2009 |
Mikhailov IA, Belfield KD, Masunov AE. DFT-based methods in the design of two-photon operated molecular switches. The Journal of Physical Chemistry. A. 113: 7080-9. PMID 19480402 DOI: 10.1021/Jp8113368 |
0.439 |
|
| 2009 |
Babu S, Thanneeru R, Inerbaev T, Day R, Masunov AE, Schulte A, Seal S. Dopant-mediated oxygen vacancy tuning in ceria nanoparticles Nanotechnology. 20. PMID 19417474 DOI: 10.1088/0957-4484/20/8/085713 |
0.31 |
|
| 2009 |
Mikhailov IA, Bondar MV, Belfield KD, Masunov AE. Electronic properties of a new two-photon absorbing fluorene derivative: The role of hartree-fock exchange in the density functional theory design of improved nonlinear chromophores Journal of Physical Chemistry C. 113: 20719-20724. DOI: 10.1021/Jp906875B |
0.38 |
|
| 2009 |
Gadzhiev OB, Ignatov SK, Razuvaev AG, Masunov AE. Quantum chemical study of trimolecular reaction mechanism between nitric oxide and oxygen in the gas phase Journal of Physical Chemistry A. 113: 9092-9101. DOI: 10.1021/Jp900484S |
0.314 |
|
| 2009 |
Zakharov M, Masunov AE, Dreuw A. Water deficient environment accelerates proton exchange: Acetone-water reaction catalyzed by calix[4]hydroquinone nanotubes Journal of Physical Chemistry C. 113: 10395-10401. DOI: 10.1021/Jp900223N |
0.314 |
|
| 2009 |
Belfield KD, Bondar Mv, Hernandez FE, Masunov AE, Mikhailov IA, Morales AR, Przhonska Ov, Yao S. Two-photon absorption properties of new fluorene-based singlet oxygen photosensitizers Journal of Physical Chemistry C. 113: 4706-4711. DOI: 10.1021/Jp8102832 |
0.368 |
|
| 2009 |
Gangopadhayay S, Inerbaev T, Masunov AE, Altilio D, Orlovskaya N. Structural characterization combined with the first principles simulations of barium/strontium cobaltite/ferrite as promising material for solid oxide fuel cells cathodes and high-temperature oxygen permeation membranes Acs Applied Materials and Interfaces. 1: 1512-1519. DOI: 10.1021/Am900182P |
0.318 |
|
| 2009 |
Suponitsky KY, Masunov AE, Antipin MY. Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates? Mendeleev Communications. 19: 311-313. DOI: 10.1016/J.Mencom.2009.11.005 |
0.354 |
|
| 2008 |
Yang P, Tretiak S, Masunov AE, Ivanov S. Quantum chemistry of the minimal CdSe clusters Journal of Chemical Physics. 129. PMID 19044794 DOI: 10.1063/1.2965532 |
0.335 |
|
| 2008 |
Zakharov M, Masunov AE, Dreuw A. Catalytic role of calix[4]hydroquinone in acetone-water proton exchange: A quantum chemical study of proton transfer via keto-enol tautomerism Journal of Physical Chemistry A. 112: 10405-10412. PMID 18800781 DOI: 10.1021/Jp8049813 |
0.311 |
|
| 2008 |
Mikhailov IA, Tafur S, Masunov AE. Double excitations and state-to-state transition dipoles in π- π excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods Physical Review a - Atomic, Molecular, and Optical Physics. 77. DOI: 10.1103/Physreva.77.012510 |
0.355 |
|
| 2008 |
Suponitsky KY, Masunov AE, Antipin MY. Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching Mendeleev Communications. 18: 265-267. DOI: 10.1016/J.Mencom.2008.09.013 |
0.312 |
|
| 2006 |
Kauffman JF, Turner JM, Alabugin IV, Breiner B, Kovalenko SV, Badaeva EA, Masunov A, Tretiak S. Two-photon excitation of substituted enediynes. The Journal of Physical Chemistry. A. 110: 241-51. PMID 16392861 DOI: 10.1021/Jp056127Y |
0.372 |
|
| 2005 |
Badaeva EA, Timofeeva TV, Masunov A, Tretiak S. Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study. The Journal of Physical Chemistry. A. 109: 7276-84. PMID 16834093 DOI: 10.1021/Jp0521510 |
0.4 |
|
| 2005 |
Masunov A, Tretiak S, Hong JW, Liu B, Bazan GC. Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores. The Journal of Chemical Physics. 122: 224505. PMID 15974689 DOI: 10.1063/1.1878732 |
0.387 |
|
| 2004 |
Kobko N, Masunov A, Tretiak S. Calculations of the third-order nonlinear optical responses in push-pull chromophores with a time-dependent density functional theory Chemical Physics Letters. 392: 444-451. DOI: 10.1016/J.Cplett.2004.05.078 |
0.349 |
|
| 2002 |
Mallik B, Masunov A, Lazaridis T. Distance and exposure dependent effective dielectric function. Journal of Computational Chemistry. 23: 1090-9. PMID 12116395 DOI: 10.1002/Jcc.10104 |
0.305 |
|
| 1999 |
Dannenberg JJ, Haskamp L, Masunov A. Are Hydrogen Bonds Covalent or Electrostatic? A Molecular Orbital Comparison of Molecules in Electric Fields and H-Bonding Environments The Journal of Physical Chemistry A. 103: 7083-7086. DOI: 10.1021/Jp991010T |
0.321 |
|
| 1999 |
Masunov A, Dannenberg JJ. Theoretical Study of Urea. I. Monomers and Dimers The Journal of Physical Chemistry A. 103: 178-184. DOI: 10.1021/Jp9835871 |
0.352 |
|
| 1994 |
Vyboishchikov SF, Masunov AE. Topological properties of electron density in the H−+H2CO reaction system Journal of Molecular Structure-Theochem. 311: 161-167. DOI: 10.1016/S0022-2860(10)80025-0 |
0.317 |
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