Harry F. King - Publications

Affiliations: 
State University of New York, Buffalo, Buffalo, NY, United States 
Area:
Physical Chemistry

52 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2011 Komornicki A, King HF. A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions. The Journal of Chemical Physics. 134: 244115. PMID 21721620 DOI: 10.1063/1.3600745  0.6
2010 Autschbach J, King HF. Analyzing molecular static linear response properties with perturbed localized orbitals. The Journal of Chemical Physics. 133: 044109. PMID 20687635 DOI: 10.1063/1.3455709  0.6
2009 Volkov A, Koritsanszky T, Chodkiewicz M, King HF. On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis. Journal of Computational Chemistry. 30: 1379-91. PMID 19031414 DOI: 10.1002/jcc.21160  0.6
2006 Volkov A, King HF, Coppens P. Dependence of the Intermolecular Electrostatic Interaction Energy on the Level of Theory and the Basis Set. Journal of Chemical Theory and Computation. 2: 81-9. PMID 26626382 DOI: 10.1021/ct050216x  0.6
2006 Volkov A, King HF, Coppens P, Farrugia LJ. On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model. Acta Crystallographica. Section a, Foundations of Crystallography. 62: 400-8. PMID 16926487 DOI: 10.1107/S0108767306026298  0.6
2003 Cooksy AL, King HF, Richardson WH. Molecular orbital calculations of ring opening of the isoelectronic cyclopropylcarbinyl radical, cyclopropoxy radical, and cyclopropylaminium radical cation series of radical clocks. The Journal of Organic Chemistry. 68: 9441-52. PMID 14629170 DOI: 10.1021/jo035085b  0.6
2003 Sirbu I, King HF. Perturbational approach to the electron correlation cusp applied to helium-like atoms International Journal of Quantum Chemistry. 92: 433-450. DOI: 10.1002/qua.10516  0.6
2002 Sirbu I, King HF. Perturbation theory of the electron correlation cusp based on a partitioning of the electron-electron interaction into long- and short-range components Journal of Chemical Physics. 117: 6411-6416. DOI: 10.1063/1.1506915  0.6
2000 Kwei GH, Trouw F, Morosin B, King HF. Dynamics of methane trapped in C60 interstices Journal of Chemical Physics. 113: 320-328. DOI: 10.1063/1.481797  0.6
1996 King HF. The electron correlation cusp: I. Overview and partial wave analysis of the Kais function Theoretical Chemistry Accounts. 94: 345-381.  0.6
1995 Furlani TR, King HF. Implementation of a parallel direct SCF algorithm on distributed memory computers Journal of Computational Chemistry. 16: 91-104. DOI: 10.1002/jcc.540160108  0.6
1994 DeTitta GT, Blessing RH, Moss GR, King HF, Sukumaran DK, Roskwitalski RL. Inherent conformation of the biotin bicyclic moiety: Searching for a role for sulfur Journal of the American Chemical Society. 116: 6485-6493. DOI: 10.1021/ja00094a001  0.6
1990 King HF. A coordinate system for molecular clusters Journal of Physical Chemistry. 94: 5617-5625.  0.6
1989 Chopra P, Carlacci L, King HF, Prasad PN. Ab initio calculations of polarizabilities and second hyperpolarizabilities of organic molecules with extended π-electron conjugation Journal of Physical Chemistry. 93: 7120-7130.  0.6
1988 King HF, Furlani TR. Computation of one and two electron spin‐orbit integrals Journal of Computational Chemistry. 9: 771-778. DOI: 10.1002/jcc.540090707  0.6
1988 Caldwell RA, Carlacci L, Doubleday CE, Furlani TR, King HF, McIver JW. Viable geometries for T1-S0 ISC in alkene triplets Journal of the American Chemical Society. 110: 6901-6903.  0.6
1987 Carlacci L, Doubleday C, Furlani TR, King HF, McIver JW. Spin-orbit coupling in biradicals. Ab initio MCSCF calculations on trimethylene and the methyl-methyl radical pair Journal of the American Chemical Society. 109: 5323-5329.  0.6
1986 King HF, Komornicki A. Comment on: "Translation-rotation invariance for N-particle systems: Internal coordinates and search for stationary points in reduced spaces", The Journal of Chemical Physics. 84: 3579-3580.  0.6
1986 King HF, Komornicki A. Comment on: Analytic computation of energy derivatives The Journal of Chemical Physics. 86: 1076-1077.  0.6
1986 Ritchie JP, King HF, Young WS. Structures and energies for C4 The Journal of Chemical Physics. 85: 5175-5182.  0.6
1985 King HF, Komornicki A. Analytic computation of energy derivatives. Relationships among partial derivatives of a variationally determined function The Journal of Chemical Physics. 84: 5645-5650.  0.6
1984 Furlani TR, King HF. Theory of spin-orbit coupling. Application to singlet-triplet interaction in the trimethylene biradical The Journal of Chemical Physics. 82: 5577-5583.  0.6
1984 Doubleday C, Camp RN, King HF, McIver JW, Mullally D, Page M. Is tetramethylene an intermediate? Journal of the American Chemical Society. 106: 447-448.  0.6
1983 Takada T, Dupuis M, King HF. Molecular symmetry. IV. The coupled perturbed Hartree–Fock method Journal of Computational Chemistry. 4: 234-240. DOI: 10.1002/jcc.540040214  0.6
1983 Rys J, Dupuis M, King HF. Computation of electron repulsion integrals using the rys quadrature method Journal of Computational Chemistry. 4: 154-157. DOI: 10.1002/jcc.540040206  0.6
1983 Havriliak S, King HF. Rydberg radicals. 1. Frozen-core model for Rydberg levels of the ammonium radical Journal of the American Chemical Society. 105: 4-12.  0.6
1983 King HF, Camp RN, McIver JW. Parametrization of molecular orbital transformations The Journal of Chemical Physics. 80: 1171-1174.  0.6
1983 Camp RN, King HF, McIver JW, Mullally D. Analytical force constants for MCSCF wave functions The Journal of Chemical Physics. 79: 1088-1089.  0.6
1982 Camp RN, King HF. Stable methods for achieving MCSCF convergence The Journal of Chemical Physics. 77: 3056-3067.  0.6
1981 Camp RN, King HF. An interpolation method for forcing SCF convergence The Journal of Chemical Physics. 75: 268-274.  0.6
1981 Takada T, Dupuis M, King HF. Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates The Journal of Chemical Physics. 75: 332-336.  0.6
1979 King HF, Morokuma K. Theory of the Rydberg spectrum of triatomic hydrogen The Journal of Chemical Physics. 71: 3213-3220.  0.6
1978 Dupuis M, King HF. Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates The Journal of Chemical Physics. 68: 3998-4004.  0.6
1977 Dupuis M, King HF. Molecular symmetry and closed‐shell SCF calculations. I International Journal of Quantum Chemistry. 11: 613-625. DOI: 10.1002/qua.560110408  0.6
1976 King HF, Dupuis M. Numerical integration using rys polynomials Journal of Computational Physics. 21: 144-165. DOI: 10.1016/0021-9991(76)90008-5  0.6
1976 Rys J, King HF, Coppens P. Fitting atomic scattering factors to molecular charge distributions Chemical Physics Letters. 41: 383-387. DOI: 10.1016/0009-2614(76)80835-4  0.6
1976 Dupuis M, Rys J, King HF. Evaluation of molecular integrals over Gaussian basis functions The Journal of Chemical Physics. 65: 111-116.  0.6
1975 King HF, Newton MD, Stanton RE. Canonical orthonormalization and neglect of differential overlap Chemical Physics Letters. 31: 66-69. DOI: 10.1016/0009-2614(75)80059-5  0.6
1975 King HF, Stanton RE, Newton MD. Overcomplete multicenter basis sets Chemical Physics Letters. 31: 61-65. DOI: 10.1016/0009-2614(75)80058-3  0.6
1972 King HF. Isobaric versus canonical ensemble formalism for monte carlo studies of liquids The Journal of Chemical Physics. 57: 1837-1841.  0.6
1972 Pan KC, King HF. Electron correlation in closed shell systems. I. Perturbation theory using gaussian-type geminals The Journal of Chemical Physics. 56: 4712-4714.  0.6
1970 Kee-Chuan PAN, King HF. Gaussian geminals for electron pair correlation The Journal of Chemical Physics. 53: 4397-4399.  0.6
1969 King HF, Stanton RE. Multiple solutions to the hartree-fock problem. II. Molecular wavefunctions in the limit of infinite internuclear separation The Journal of Chemical Physics. 50: 3789-3797.  0.6
1968 Ritchie CD, King HF. Theoretical studies of proton-transfer reactions. I. Reactions of hydride ion with hydrogen fluoride and hydrogen molecules Journal of the American Chemical Society. 90: 825-833.  0.6
1968 Ritchie CD, King HF. Theoretical studies of proton-transfer reactions. III. The reactions of hydride ion with ammonia and methane Journal of the American Chemical Society. 90: 838-843.  0.6
1968 King HF, Stanton RE. Reply to comments by prosser and hagstrom concerning corresponding orbitals and cofactors The Journal of Chemical Physics. 48: 4808-4809.  0.6
1968 Ritchie CD, King HF. Theoretical studies of proton-transfer reactions. II. The reaction of water with hydride ion Journal of the American Chemical Society. 90: 833-838.  0.6
1967 King HF. Some theorems concerning symmetry, angular momentum, and completeness of atomic geminals with explicit r12 dependence The Journal of Chemical Physics. 46: 705-713.  0.6
1967 Ritchie CD, King HF. Gaussian basis scf calculations for OH-, H2O, NH 3, and CH4 The Journal of Chemical Physics. 47: 564-570.  0.6
1967 King HF, Stanton RE, Kim H, Wyatt RE, Parr RG. Corresponding orbitals and the nonorthogonality problem in molecular quantum mechanics The Journal of Chemical Physics. 47: 1936-1941.  0.6
1966 King HF, Hornig DF. Rotational states of a tetrahedron in a cubic crystal field The Journal of Chemical Physics. 44: 4520-4531.  0.6
1966 Ritchie CD, King HF. The absence of a barrier in the theoretical potential energy surface for the reaction of hydride with hydrogen fluoride [9] Journal of the American Chemical Society. 88: 1069-1070.  0.6
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