N
Nikita Matsunaga
Researcher at Long Island University
Publications - 54
Citations - 20084
Nikita Matsunaga is an academic researcher from Long Island University. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 22, co-authored 54 publications receiving 19036 citations. Previous affiliations of Nikita Matsunaga include Cornell University & Iowa State University.
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Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
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Main Group Effective Nuclear Charges for Spin-Orbit Calculations
TL;DR: In this article, the effective nuclear charges (Z.,ff), which are empirical parameters in an approximate spin-orbit Hamiltonian, are determined for main group elements in the second to fifth periods by using experimental results for the fine structure splittings (FSS) in II states of diatomic hydrides.
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Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications
TL;DR: In this paper, a new algorithm for computing anharmonic vibrational states for polyatomic molecules is proposed, which starts with the vibrational self-consistent field (VSCF) method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes.
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Pauling's electronegativity equation and a new corollary accurately predict bond dissociation enthalpies and enhance current understanding of the nature of the chemical bond.
TL;DR: Pauling's original electronegativity equation describes quite accurately homolytic bond dissociation enthalpies of common covalent bonds, including highly polar ones, with an average deviation of +/-1.5 kcal mol(-1) from literature values for 117 such bonds.
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Symmetry and Geometry Considerations of Atom Transfer: Deoxygenation of (silox)3WNO and R3PO (R = Me, Ph, tBu) by (silox)3M (M = V, NbL (L = PMe3, 4-Picoline), Ta; silox = tBu3SiO)
Adam S. Veige,LeGrande M. Slaughter,Emil B. Lobkovsky,Peter T. Wolczanski,Nikita Matsunaga,Stephen A. Decker,Thomas R. Cundari +6 more
TL;DR: Deoxygenation of substrates EO = 12 and (t)Bu(3)PO to attain a bent 90 degree angle M-O-E due to sterics explains their slow or negligible deoxygenations.