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Federico Zahariev, Ph.D. - Publications

Affiliations: 
1997- Chemistry Department Iowa State University/Ames Lab (DOE) 
Area:
theoretical chemistry
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21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, ... ... Zahariev F, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188  0.368
2019 Zahariev F, Gordon MS. Development of a combined quantum monte carlo-effective fragment molecular orbital method Molecular Physics. 117: 1532-1540. DOI: 10.1080/00268976.2019.1574363  0.311
2018 Zahariev F, Gordon MS, Levy M. Nodal variational principle for excited states Physical Review A. 98. DOI: 10.1103/Physreva.98.012144  0.462
2016 Zahariev F, Levy M. Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies. The Journal of Physical Chemistry. A. PMID 28004931 DOI: 10.1021/Acs.Jpca.6B10952  0.509
2016 Levy M, Zahariev F. On augmented Kohn–Sham potential for energy as a simple sum of orbital energies Molecular Physics. 1-3. DOI: 10.1080/00268976.2016.1153743  0.48
2015 de Lima Batista AP, Zahariev F, Slowing II, Braga AA, Ornellas FR, Gordon MS. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. The Journal of Physical Chemistry. B. PMID 26670797 DOI: 10.1021/Acs.Jpcb.5B08446  0.303
2015 Nakata H, Fedorov DG, Zahariev F, Schmidt MW, Kitaura K, Gordon MS, Nakamura S. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. The Journal of Chemical Physics. 142: 124101. PMID 25833559 DOI: 10.1063/1.4915068  0.466
2015 Findlater AD, Zahariev F, Gordon MS. Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems. The Journal of Physical Chemistry. A. 119: 3587-93. PMID 25794346 DOI: 10.1021/Jp509266G  0.387
2014 Brorsen KR, Zahariev F, Nakata H, Fedorov DG, Gordon MS. Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 10: 5297-307. PMID 26583213 DOI: 10.1021/Ct500808P  0.385
2014 Xu P, Zahariev F, Gordon MS. The R(-7) Dispersion Interaction in the General Effective Fragment Potential Method. Journal of Chemical Theory and Computation. 10: 1576-87. PMID 26580370 DOI: 10.1021/Ct500017N  0.363
2014 Levy M, Zahariev F. Ground-state energy as a simple sum of orbital energies in Kohn-Sham theory: a shift in perspective through a shift in potential. Physical Review Letters. 113: 113002. PMID 25259974 DOI: 10.1103/Physrevlett.113.113002  0.499
2014 Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS. Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states. The Journal of Physical Chemistry. A. 118: 11987-98. PMID 25181251 DOI: 10.1021/Jp5072428  0.356
2014 Zahariev F, Gordon MS. Nonlinear response time-dependent density functional theory combined with the effective fragment potential method. The Journal of Chemical Physics. 140: 18A523. PMID 24832331 DOI: 10.1063/1.4867271  0.309
2013 Zahariev F, Leang SS, Gordon MS. Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals. The Journal of Chemical Physics. 138: 244108. PMID 23822228 DOI: 10.1063/1.4811270  0.385
2012 Leang SS, Zahariev F, Gordon MS. Benchmarking the performance of time-dependent density functional methods. The Journal of Chemical Physics. 136: 104101. PMID 22423822 DOI: 10.1063/1.3689445  0.419
2011 Sok S, Willow SY, Zahariev F, Gordon MS. 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. The Journal of Physical Chemistry. A. 115: 9801-9. PMID 21793589 DOI: 10.1021/Jp2045564  0.371
2011 Minezawa N, De Silva N, Zahariev F, Gordon MS. Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations. The Journal of Chemical Physics. 134: 054111. PMID 21303096 DOI: 10.1063/1.3523578  0.503
2011 Defusco A, Minezawa N, Slipchenko LV, Zahariev F, Gordon MS. Modeling solvent effects on electronic excited states Journal of Physical Chemistry Letters. 2: 2184-2192. DOI: 10.1021/Jz200947J  0.423
2010 Hanson K, Roskop L, Djurovich PI, Zahariev F, Gordon MS, Thompson ME. A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension. Journal of the American Chemical Society. 132: 16247-55. PMID 20964380 DOI: 10.1021/Ja1075162  0.306
2008 Greig IR, Zahariev F, Withers SG. Elucidating the nature of the Streptomyces plicatus beta-hexosaminidase-bound intermediate using ab initio molecular dynamics simulations. Journal of the American Chemical Society. 130: 17620-8. PMID 19053474 DOI: 10.1021/Ja805640C  0.315
2008 Yoo S, Zahariev F, Sok S, Gordon MS. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. The Journal of Chemical Physics. 129: 144112. PMID 19045139 DOI: 10.1063/1.2992049  0.482
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