Federico Zahariev, Ph.D.

Affiliations: 
1997- Chemistry Department Iowa State University/Ames Lab (DOE) 
Area:
theoretical chemistry
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"Federico Zahariev"
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Mel Levy grad student 2000 Iowa State University/Ames Lab (DOE)
 (Approaches to excited -state density functional theory.)
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Publications

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Zahariev F, Levy M. (2016) Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies. The Journal of Physical Chemistry. A
de Lima Batista AP, Zahariev F, Slowing II, et al. (2015) Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. The Journal of Physical Chemistry. B
De Silva N, Zahariev F, Hay BP, et al. (2015) Conformations of Organophosphine Oxides. The Journal of Physical Chemistry. A. 119: 8765-73
Ghandi K, Findlater AD, Mahimwalla Z, et al. (2015) Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles. Nanoscale
Nakata H, Fedorov DG, Zahariev F, et al. (2015) 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
Findlater AD, Zahariev F, Gordon MS. (2015) 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
Levy M, Zahariev F. (2014) 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
Harabuchi Y, Keipert K, Zahariev F, et al. (2014) 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
Zahariev F, Gordon MS. (2014) Nonlinear response time-dependent density functional theory combined with the effective fragment potential method. The Journal of Chemical Physics. 140: 18A523
Brorsen KR, Zahariev F, Nakata H, et al. (2014) Analytic gradient for density functional theory based on the fragment molecular orbital method Journal of Chemical Theory and Computation. 10: 5297-5307
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