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Assistant Professor, Theoretical Chemistry
E-mail: evaleev@vt.edu
Office: 403 Davidson Hall
Phone: 540-231-8218
Fax: 540-231-3255
Group Web Pages: http://www.chem.vt.edu/chem-dept/valeev/
Education, Honors, Awards
M.S., 1996, Higher Chemistry College of Russian Academy of Sciences, Moscow, Russia
Ph.D., 2000, University of Georgia, Athens, GA
Research Interests
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.
Selected Publications
- "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).
- "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).
- "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).
- "Improving on the resolution of the identity in linear R12 ab initio theories",
E. F. Valeev, Chem. Phys. Lett., 395, 190 (2004).
- "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).
- "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).
- "The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation",
E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921 (2003).
- "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).
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