| 1 |
Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies
Zahariev F, Levy M
Journal of Physical Chemistry A, 121(1), 342, 2017 |
| 2 |
Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods
Batista APD, Zahariev F, Slowing II, Braga AAC, Ornellas FR, Gordon MS
Journal of Physical Chemistry B, 120(8), 1660, 2016 |
| 3 |
Conformations of Organophosphine Oxides
De Silva N, Zahariev F, Hay BP, Gordon MS, Windus TL
Journal of Physical Chemistry A, 119(32), 8765, 2015 |
| 4 |
Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems.
Findlater AD, Zahariev F, Gordon MS
Journal of Physical Chemistry A, 119(15), 3587, 2015 |
| 5 |
Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in pi pi* States
Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS
Journal of Physical Chemistry A, 118(51), 11987, 2014 |
| 6 |
Solvent-Induced Shift of the Lowest Singlet pi -> pi* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method
Sok S, Willow SY, Zahariev F, Gordon MS
Journal of Physical Chemistry A, 115(35), 9801, 2011 |
| 7 |
A Paradigm for Blue- or Red-Shifted Absorption of Small Molecules Depending on the Site of pi-Extension
Hanson K, Roskop L, Djurovich PI, Zahariev F, Gordon MS, Thompson ME
Journal of the American Chemical Society, 132(45), 16247, 2010 |
| 8 |
Elucidating the Nature of the Streptomyces plicatus beta-Hexosaminidase-Bound Intermediate Using ab initio Molecular Dynamics Simulations
Greig IR, Zahariev F, Withers SG
Journal of the American Chemical Society, 130(51), 17620, 2008 |
