M.S., 1996, Higher Chemistry College of Russian Academy of Sciences, Moscow, Russia
Ph.D., 2000, University of Georgia, Athens, GA

Chemical theory is routinely used to interpret experimental results and guide designs of new experiments. Truly predictive theoretical methods which can replace some or most experiments are nevertheless still elusive. The goal of our research is to develop quantum mechanical methods which can predict, rather than explain, properties of molecules and materials. This objective can only be achieved by advancing molecular structure theory in accord with modern numerical methods and computer resources. Some of the ongoing efforts include:

• Development of explicitly correlated quantum mechanical methods which describe molecular structures and properties more accurately and at a lower cost than the standard methods.
  
• Exploration of non-Born-Oppenheimer methods which take into account the quantum mechanical nature of atomic nuclei. Such methods can be used to explain the fine details of molecular spectra or describe tunneling of proton in enzymatic reactions.
  
• Description of charge transfer processes in organic electronic materials and devices.
  
• Development of advanced software for computation of electronic structure, including massively scalable explicitly correlated code and a compiler for electronic structure integrals.
  

1. "The effect of electronic polarization on charge transport parameters in molecular organic semiconductors", E. F. Valeev, V. Coropceanu, D. A. da Silva Filho, S. Salman, J.-L. Bredas, J. Am. Chem. Soc. 128, 9882 (2006).
2. "R12 methods in explicitly correlated molecular electronic structure theory", W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427 (2006).
3. "Analysis of the errors in explicitly correlated electronic structure theory", A.J. May, E.F. Valeev, R. Polly, and F.R. Manby, Phys. Chem. Chem. Phys., 7, 2710-2713 (2005).
4. "Improving on the resolution of the identity in linear R12 ab initio theories", E. F. Valeev, Chem. Phys. Lett., 395, 190 (2004).
5. "Second-order Moller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation", E. F. Valeev and C. L. Janssen, J. Chem. Phys. 121, 1214 (2004).
6. "The electron and nuclear orbitals model: current challenges and future prospects", A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, Mol. Phys. 102, 111 (2004).
7. "The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation", E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921 (2003).
8. "Evaluation of some non-standard two-electron integrals in Cartesian environment", E. F. Valeev and H. F. Schaefer III, J. Chem. Phys., 113, 3990 (2000).