Research

Theoretical Physical Chemistry, Electronic Structure Methods, Quantum Non-Adiabatic Dynamics.

Selected Publications

A. F. Izmaylov, D. Mendive-Tapia, M. J. Bearpark, M.A. Robb, J.C. Tully, M.J. Frisch, Nonequilibrium Fermi golden rule for electronic transitions through conical intersections, J. Chem. Phys., 135, 234106 (2011)

M. R. C. Williams, A. B. True, A. F. Izmaylov, T. A. French, K. Schroeck, and C. A. Schmuttenmaer , Terahertz spectroscopy of enantiopure and racemic polycrystalline valine, Phys. Chem. Chem. Phys., 13, 11719 (2011)

N. A. Shenvi and A. F. Izmaylov, Active-space N-representability constraints for variational two-particle reduced density matrix calculations, Phys. Rev. Lett., 105, 213003 (2010)

A. F. Izmaylov, J. C. Tully, and M. J. Frisch, Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of Arabidopsis thaliana, J. Phys. Chem. A, 113, 12276 (2009)

T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, Can short-range hybrids describe long-range-dependent properties? J. Chem. Phys., 131, 044108 (2009)

T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, Assessment of a middle-range hybrid functional, J. Chem. Theory Comp., 4, 1254 (2008)

A. F. Izmaylov and G. E. Scuseria, Why are TD-DFT excitations in solids equal to band structure energy gaps for semilocal functionals and how does nonlocal Hartree-Fock type exchange introduce excitonic effects? J. Chem. Phys., 129, 034101 (2008)

E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G. E. Scuseria, Accurate solid-state band gaps via screened hybrid electronic structure calculations, J. Chem. Phys., 129, 011102 (2008)

A. F. Izmaylov and G. E. Scuseria, Analytical infrared intensities for periodic systems with local basis sets, Phys. Rev. B, 77, 165131 (2008)

A. F. Izmaylov, and G. E. Scuseria, Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting crystals, Phys. Chem. Chem. Phys., 10, 3421 (2008)

E. N. Brothers, A. F. Izmaylov, G. E. Scuseria, and K. N. Kudin, Analytically Calculated Polarizability of Carbon Nanotubes: Single Wall, Co-axial, and Bundled System, J. Phys. Chem. C, 112, 1396 (2008)