CHEMICAL AND BIOLOGICAL SCIENCES CHEMICAL AND BIOLOGICAL SCIENCES
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Laimutis Bytautas Assistant Scientist 307 Wilhelm Hall |
PERSONAL HISTORY
RESEARCH INTERESTS
The development of ab initio methods that efficiently account for the electron correlation in chemical systems. Studies of the potential energy surfaces and the accurate description of the energetics of chemical reactions (e.g., dissociation energies) employing the Configuration Interaction (CI) type of wavefunctions. Analysis of the chemical bonding in molecules.
SIGNIFICANT PUBLICATIONS
D. J. Klein and L. Bytautas, “Graphitic edges and unpaired p-electron Spins”, J. Phys. Chem. A 1999, 103, 5196-5210.
L. Bytautas, D. J. Klein and T. G. Schmalz, “All acyclic hydrocarbons: Formula periodic table and property overlap plots via chemical combinatorics”, New. J. Chem. 2000, 24, 329-336.
L. Bytautas and K. Ruedenberg, “Electron pairs, localized orbitals and electron correlation”, Mol. Phys. 2002, 100, 757-781.
L. Bytautas, J. Ivanic and K. Ruedenberg, “Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals”, J. Chem. Phys. 2003, 119, 8217-8224.
W. C. Lu, C. Z.Wang, M. W. Schmidt, L. Bytautas, K. M. Ho and K. Ruedenberg, “Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals”, J. Chem. Phys. 2004, 120, 2629-2637.