| A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies: 2: Evaluation of solvent reorganization energies MD Newton, MV Basilevsky, IV Rostov Chemical physics 232 (1-2), 201-210, 1998 | 103 | 1998 |
| Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP IV Rostov, RD Amos, R Kobayashi, G Scalmani, MJ Frisch The Journal of Physical Chemistry B 114 (16), 5547-5555, 2010 | 97 | 2010 |
| A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies MV Basilevsky, IV Rostov, MD Newton Chemical physics 232 (1-2), 189-199, 1998 | 87 | 1998 |
| Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects IV Leontyev, MV Vener, IV Rostov, MV Basilevsky, MD Newton The Journal of chemical physics 119 (15), 8024-8037, 2003 | 72 | 2003 |
| Quantum-chemical evaluation of energy quantities governing electron transfer kinetics: applications to intramolecular processes MV Basilevsky, GE Chudinov, IV Rostov, YP Liu, MD Newton Journal of Molecular Structure: THEOCHEM 371, 191-203, 1996 | 64 | 1996 |
| A theoretical investigation of charge transfer in several substituted acridinium ions J Lappe, RJ Cave, MD Newton, IV Rostov The Journal of Physical Chemistry B 109 (14), 6610-6619, 2005 | 53 | 2005 |
| Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium–carboxylate interfaces I Rostov, S Hammes-Schiffer The Journal of chemical physics 115 (1), 285-296, 2001 | 28 | 2001 |
| Comparing long-range corrected functionals in the cis–trans isomerisation of the retinal chromophore IV Rostov, R Kobayashi, RD Amos Molecular Physics 110 (19-20), 2329-2336, 2012 | 25 | 2012 |
| Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents IV Leontyev, AV Tovmash, MV Vener, IV Rostov, MV Basilevsky Chemical physics 319 (1-3), 4-15, 2005 | 22 | 2005 |
| Molecular simulations of outersphere reorganization energies in polar and quadrupolar solvents. The case of intramolecular electron and hole transfer MV Vener, AV Tovmash, IV Rostov, MV Basilevsky The Journal of Physical Chemistry B 110 (30), 14950-14955, 2006 | 20 | 2006 |
| Calculation of a Complete Enzymic Reaction Surface: Reaction and Activation Free Energies for Hydride-Ion Transfer in Dihydrofolate Reductase PL Cummins, V Ivan, JE Gready Journal of Chemical Theory and Computation 3 (3), 1203-1211, 2007 | 19 | 2007 |
| Semiempirical modeling free energy surfaces for proton transfer in polar aprotic solvents MV Vener, IV Rostov, AV Soudackov, MV Basilevsky Chemical Physics 254 (2-3), 249-265, 2000 | 14 | 2000 |
| A two-dimensional Born–Oppenheimer treatment of intramolecular electron transfer reactions MV Basilevsky, IV Rostov, MD Newton Journal of Electroanalytical Chemistry 450 (1), 69-82, 1998 | 13 | 1998 |
| A correlated ab initio quantum chemical study of the interaction of the Na+, Mg 2+, Ca 2+ and Zn 2+ ions with the tautomers of cytosine in the presence of polar solvent IV Rostov, R Kobayashi Physical Chemistry Chemical Physics 15 (31), 12930-12939, 2013 | 6 | 2013 |
| Simulations of Enzyme Reaction Mechanisms in Active Sites: Accounting for an Environment which is much more than a Solvent Perturbation JE Gready, I Rostov, PL Cummins | 4 | 2006 |
| Transition states in chlorination of olefins in the gas and liquid phases VA Tikhomirov, AV Sudakov, IV Rostov, MV Bazilevskii, VV Smirnov RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY C/C OF ZHURNAL FIZICHESKOI KHIMII 70 …, 1996 | 3 | 1996 |
| Advanced dielectric continuum models of solvation, their connection to microscopic solvent models, and application to electron transfer reactions IV Rostov, MV Basilevsky, MD Newton AIP Conference Proceedings 492 (1), 331-349, 1999 | 2 | 1999 |
| The mechanism of catalytic action of water in liquid-phase chlorination of olefins VA Tikhomirov, VV Smirnov, IV Rostov RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY C/C OF ZHURNAL FIZICHESKOI KHIMII 70 …, 1996 | 2 | 1996 |
| Sampling the Energetics of the Hydride-Ion Transfer Step in Catalysis of Dihydrofolate Reductase by the ONIOM QM/MM Hybrid Method I Rostov, P Cummins, T Vreven, R Kobayashi, A Frisch, J Gready Modelling Structure and Reactivity, 1, 2005 | | 2005 |
| Investigation of the hydride transfer step in investigation of the hydride transfer step in catalysis of dihydrofolate reductase by the ONIOM AM/MM hybrid method. IV Rostov, PL Cummins, JE Gready, T Vreven, M Frisch ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 227, U1012-U1012, 2004 | | 2004 |
Roger AmosAustralian National Universityایمیل تأیید شده در anu.edu.au
