Publications

Izmaylov Research Group

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@ U of T (2012-2018)

55. L. Joubert-Doriol, T. Domratcheva, M. Olivucci, and  A. F. Izmaylov, Nuclear dynamics investigation of the initial electron transfer in the cyclobutane pyrimidine dimer lesion repair process by photolyases, arXiv:1602.0504

54. I. G. Ryabinkin, S. N. Genin, A. F. Izmaylov, Relation between fermionic and qubit mean fields in the electronic structure problem, arXiv:1806.00514

53. I. G. Ryabinkin, S. N. Genin, A. F. Izmaylov, Constrained variational quantum eigensolver: Quantum computer search engine in the Fock space, arXiv:1806.00461


52. H. Daoud, L. Joubert-Doriol, A. F. Izmaylov, and R. J. D. Miller, Exploring vibrational lader climbing in vibronic coupling models: Toward experimental observation of a geometric phase signature of a conical intersection, arXiv: 1804.09863


51. L. Joubert-Doriol and A. F. Izmaylov, Nonadiabatic quantum dynamics with frozen-width Gaussians, J. Phys. Chem. A. ASAP (2018) feature article


50. L. Joubert-Doriol and A. F. Izmaylov, Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure, J. Chem. Phys. 148, 114102 (2018)


49. S. Henshaw and A. F. Izmaylov, Topological origins of bound states in the continuum for systems with conical intersections, J. Phys. Chem. Lett. 9, 146, (2018)


48. J. Li, L. Joubert-Doriol and  A. F. Izmaylov, Geometric phase effects in excited state dynamics through a conical intersections in large molecules: N-dimensional linear vibronic coupling model study, J. Chem. Phys. 147, 064106 (2017)


47. I. G. Ryabinkin, L. Joubert-Doriol and  A. F. Izmaylov, Geometric Phase Effects in Nonadiabatic Dynamics near Conical Intersections, Acc. Chem. Res. 50, 1785 (2017)


46. L. Joubert-Doriol and  A. F. Izmaylov, Molecular “topological insulators”: a case study of electron transfer in the bis(methylene) adamantyl carbocation, Chem. Commun. 53, 7365 (2017)


45. U. Sivanesan, K. Tsang, and A. F. Izmaylov, Explaining Electric Conductivity Using the Particle -in-a-Box Model: Quantum Superposition is the Key, Can. J. Phys. 95, 1181 (2017)


44. A. F. Izmaylov and L. Joubert-Doriol, Quantum Nonadiabatic Cloning of Entangled Coherent States, J. Phys. Chem. Lett. 8, 1793 (2017)


43. A. F. Izmaylov and I. Franco, Entanglement in the Born-Oppenheimer Approximation, J. Chem. Theory Comp. 13, 20 (2017)


42. I. G. Ryabinkin and  A. F. Izmaylov, Mixed quantum-classical dynamics using collective electronic variables: A better alternative to electronic friction theories, J. Phys. Chem. Lett. 8, 440 (2017)


41. L. Joubert-Doriol, J. Sivasubramanium, I. G. Ryabinkin, and  A. F. Izmaylov, Topologically correct quantum nonadiabatic formalism for on-the-fly dynamics, J. Phys. Chem. Lett. 8, 452 (2017)


40. J. Nagesh, M. J. Frisch, P. Brumer, and A. F. Izmaylov, Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism, J. Chem. Phys. 145, 244111 (2016)


  1. 39.L. Stojanovic, S. Bai, J. Nagesh, A. F. Izmaylov, R. Crespo-Otero, H. Lischka,  M. Barbatti, New Insights into the State Trapping of UV-Excited Thymine, Molecules, 21, 1603 (2016)


38. A. F. Izmaylov, J. Li, and  L. Joubert-Doriol, Diabatic definition of geometric phase effects, J. Chem. Theory Comp. 12, 5278 (2016)


  1. 37.R. Gherib, L. Ye,  I. G. Ryabinkin, and A. F. Izmaylov, On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods, J. Chem. Phys. 144, 154103 (2016)


36. A. Klinkova, P.V. Cherepanov, I. G. Ryabinkin, M. Ho, M. Ashokkumar, A. F. Izmaylov, D. V. Andreeva, E. Kumacheva, Shape-dependent Interactions of Palladium Nanocrystals with Hydrogen, Small, 12, 2450 (2016)


35. I. G. Ryabinkin*, J. Nagesh*, and A. F. Izmaylov Fast numerical evaluation of time-derivative nonadiabatic couplings for mixed quantum-classical methods, J. Phys. Chem. Lett. 6, 4200 (2015) arXiv:1508.01381  (*equal contribution)


34. R. Gherib*, I. G. Ryabinkin*, and A. F. Izmaylov Why do mixed quantum-classical methods describe short-time dynamics through conical intersections so well? Analysis of geometric phase effects, J. Chem. Theory Comp., 11, 1375 (2015) (*equal contribution)


33. L. Joubert-Doriol and A. F. Izmaylov Problem-free time-dependent variational principle for open systems, J. Chem. Phys. 142, 134107 (2015)


32. J. Nagesh, A. F. Izmaylov, and P. Brumer An efficient implementation of the localized operator partitioning method for electronic energy transfer, J. Chem. Phys. 142, 084114 (2015)


31. L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov Non-stochastic matrix Schrödinger equation for open systems, J. Chem. Phys. 141, 234112 (2014) 


30. J. S. Endicott, L. Joubert-Doriol, and A. F. Izmaylov A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic model, J. Chem. Phys. 141, 034104 (2014)


29. I. G. Ryabinkin, L. Joubert-Doriol, and A. F. Izmaylov When do we need to account for the geometric phase in excited state dynamics? J. Chem. Phys. 140, 214116 (2014) Editors’ choice.


28. I. G. Ryabinkin, C.-Y. Hsieh, R. Kapral, and A. F. Izmaylov Analysis of geometric phase effects in the quantum-classical Liouville formalism, J. Chem. Phys., 140, 084104 (2014)


27. L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov Geometric phase effects in low-energy dynamics near conical intersections: A study of the multidimensional linear vibronic coupling model, J. Chem. Phys., 139, 234103 (2013)


  1. 26.I. G. Ryabinkin and A. F. Izmaylov, Geometric phase effects in dynamics near conical intersections: Symmetry breaking and spatial localizationPhys. Rev. Lett., 111, 220406 (2013)


  1. 25.A. F. Izmaylov, Perturbative Wave-packet Spawning Procedure for Non-adiabatic Dynamics in Diabatic Representation, J. Chem. Phys., 138, 104115 (2013)


Prior to U of T (2000-2011)

24. 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)

23. 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)

22. 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)

21. 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)

20. 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)

19. 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)

18. 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)

17. 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)

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

15. 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)

14. 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)

13. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals, J. Chem. Phys., 127, 221103 (2007)

12. E. N. Brothers, A. F. Izmaylov, A. A. Rusakov, and G. E. Scuseria, On Calculating a Polymer's Enthalpy of Formation with Quantum Chemical Methods, J. Phys. Chem. B, 111, 13869 (2007)

11. A. F. Izmaylov and G. E. Scuseria, Efficient evaluation of analytical vibrational frequencies in Hartree-Fock and density functional theory for periodic non-conducting systems, J. Chem. Phys., 127, 144106 (2007)

10. A. F. Izmaylov, V. N. Staroverov G. E. Scuseria, and E. R. Davidson, Self-consistent effective local potentials, J. Chem. Phys., 127, 084113 (2007)

9. A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, E. R. Davidson, G. Stoltz, and E. Cances, The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques, J. Chem. Phys., 126, 084107 (2007)

8. A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria, Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems, J. Chem. Phys., 125, 224105 (2006)

7. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, Influence of the exchange screening parameter on the performance of screened hybrid functionals, J. Chem. Phys., 125, 224106 (2006)

6. A. F. Izmaylov, G. E. Scuseria, and M. J. Frisch, Efficient evaluation of short-range Hartree-Fock exchange for large molecules and periodic systems, J. Chem. Phys., 125, 104103 (2006)

5. A. F. Izmaylov, A. I. Goker, B. Friedman, and P. Nordlander, Transient current in a quantum dot subject to a change in coupling to its leads, J. Phys.: Condens. Matter, 18, 8995 (2006)

4. A. F. Izmaylov, L. N. Shchegoleva, G. E. Scuseria, and A. Zaitsevskii, Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory, Phys. Chem. Chem. Phys., 7, 3933 (2005)

3. A. F. Izmaylov, S. O. Adamson, and A. Zaitsevskii, Multipartitioning many-body perturbation theory calculations on temporary anions: applications to N2- and CO-, J. Phys. B: At. Mol. Opt. Phys., 37, 2321 (2004)

2. A. Izmailov and A. Zaitsevskii, Multireference many-body perturbation theory calculations on negative ions with small electron detachment energies, Int. J. Quant. Chem., 96, 202 (2004)

  1. 1.A. F. Izmailov, M. V. Kiselev, A. V. Vakurov, A. K. Gladilin, and A. V. Levashov, α-Chymotrypsin immobilized on ferromagnetic particles coated with titanium oxide: production and catalytic characterization, App. Biochem. Microbiol., 36, 58 (2000)


  Book chapters      


1. A. F. Izmaylov and G. E. Scuseria, Atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting crystals, Accurate Condensed-Phase Quantum Chemistry, edited by F. R. Manby (Taylor and Francis, NY, 2010), pp. 1-28.