| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 1167 | 2020 |
| Benchmarking the performance of time-dependent density functional methods SS Leang, F Zahariev, MS Gordon The Journal of chemical physics 136 (10), 2012 | 341 | 2012 |
| Modeling solvent effects on electronic excited states A DeFusco, N Minezawa, LV Slipchenko, F Zahariev, MS Gordon The Journal of Physical Chemistry Letters 2 (17), 2184-2192, 2011 | 141 | 2011 |
| A paradigm for blue-or red-shifted absorption of small molecules depending on the site of π-extension K Hanson, L Roskop, PI Djurovich, F Zahariev, MS Gordon, ... Journal of the American Chemical Society 132 (45), 16247-16255, 2010 | 137 | 2010 |
| Layered single-bonded nonmolecular phase of nitrogen from first-principles simulation F Zahariev, A Hu, J Hooper, F Zhang, T Woo Physical Review B—Condensed Matter and Materials Physics 72 (21), 214108, 2005 | 122 | 2005 |
| Synthesis, structure, and computational studies of soluble conjugated multidentate macrocycles AJ Gallant, JKH Hui, FE Zahariev, YA Wang, MJ MacLachlan The Journal of organic chemistry 70 (20), 7936-7946, 2005 | 122 | 2005 |
| Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach S Yoo, F Zahariev, S Sok, MS Gordon The Journal of chemical physics 129 (14), 2008 | 115 | 2008 |
| Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States Y Harabuchi, K Keipert, F Zahariev, T Taketsugu, MS Gordon The Journal of Physical Chemistry A 118 (51), 11987-11998, 2014 | 106 | 2014 |
| Low-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations F Zahariev, J Hooper, S Alavi, F Zhang, TK Woo Physical Review B—Condensed Matter and Materials Physics 75 (14), 140101, 2007 | 83 | 2007 |
| Systematic method to new phases of polymeric nitrogen under high pressure F Zahariev, SV Dudiy, J Hooper, F Zhang, TK Woo Physical review letters 97 (15), 155503, 2006 | 74 | 2006 |
| Structure, bonding, and reactivity of Ti and Zr amidate complexes: DFT and X-ray crystallographic studies RK Thomson, FE Zahariev, Z Zhang, BO Patrick, YA Wang, LL Schafer Inorganic chemistry 44 (24), 8680-8689, 2005 | 69 | 2005 |
| Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method S Sok, SY Willow, F Zahariev, MS Gordon The Journal of Physical Chemistry A 115 (35), 9801-9809, 2011 | 61 | 2011 |
| Ground-state energy as a simple sum of orbital energies in Kohn-Sham theory: A shift in perspective through a shift in potential M Levy, F Zahariev Physical review letters 113 (11), 113002, 2014 | 60 | 2014 |
| Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals F Zahariev, SS Leang, MS Gordon The Journal of Chemical Physics 138 (24), 2013 | 59 | 2013 |
| Analytic gradient for density functional theory based on the fragment molecular orbital method KR Brorsen, F Zahariev, H Nakata, DG Fedorov, MS Gordon Journal of Chemical Theory and Computation 10 (12), 5297-5307, 2014 | 45 | 2014 |
| Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state … N Minezawa, N De Silva, F Zahariev, MS Gordon The Journal of chemical physics 134 (5), 2011 | 43 | 2011 |
| Elucidating the Nature of the Streptomyces plicatus β-Hexosaminidase-Bound Intermediate Using ab initio Molecular Dynamics Simulations IR Greig, F Zahariev, SG Withers Journal of the American Chemical Society 130 (51), 17620-17628, 2008 | 39 | 2008 |
| Functional derivative of the universal density functional in Fock space FE Zahariev, YA Wang Physical Review A—Atomic, Molecular, and Optical Physics 70 (4), 042503, 2004 | 37 | 2004 |
| Silanol-assisted carbinolamine formation in an amine-functionalized mesoporous silica Surface: Theoretical investigation by fragmentation methods AP de Lima Batista, F Zahariev, II Slowing, AAC Braga, FR Ornellas, ... The Journal of Physical Chemistry B 120 (8), 1660-1669, 2016 | 34 | 2016 |
| Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems. AD Findlater, F Zahariev, MS Gordon The Journal of Physical Chemistry A 119 (15), 3587-3593, 2015 | 33 | 2015 |
Alexander D. FindlaterIowa State UniversityBestätigte E-Mail-Adresse bei pm.me
