Zobrazeno 1 - 10
of 443
pro vyhledávání: '"JOYCE J. KAUFMAN"'
Autor:
Richard S. Miller, Szczepan Roszak, Walter S. Koski, W. Andrzej Sokalski, Alfred H. Lowrey, Joyce J. Kaufman, P. C. Hariharan
Publikováno v:
International Journal of Quantum Chemistry. 24:375-391
Several years ago we embarked on a project to calculate optimal crystal-packing and crystal-structure parameters based on potential functions from energy-partitioned ab-initio intermolecular SCF calculations plus calculations of dispersion energy con
Publikováno v:
International Journal of Quantum Chemistry. 28:221-235
The multideterminant character of CH3NO2. at its ground-state equilibrium geometry, involving the ground SCF state plus a doubly excited (π*-like) [2] configuration out-of-plane with respect to the plane of the NO2 group, has been studied by MRD-CI
Autor:
Jack Crawford, Joyce J. Kaufman, Louis Chan-lizardo, David M. Garmer, Walter S. Koski, P. C. Hariharan
Publikováno v:
International Journal of Quantum Chemistry. 24:375-415
A unique computer program TOX-MATCH–PHARM-MATCH enables prediction of toxicology or pharmacology based on a reverse search strategy. It is logistically unfeasible to break each of the 5.5-6 million unique compounds indexed by Chemical Abstracts int
Publikováno v:
International Journal of Quantum Chemistry. 22:259-274
To demonstrate the feasibility of quantum chemical and other theoretical techniques in the understanding and correlation and then in the prediction of toxicity of a specific class of compounds, the organophosphorus acetylcholinesterase (AChE) inhibit
Publikováno v:
International Journal of Quantum Chemistry. 22:363-375
Ab initio MODPOT/VRDDO calculations have been carried out on RDX and α-,β-, and δ-HMX using our ab initio programs that incorporate several desirable options for calculations on large molecules. Among these are ab initio effective core model poten
Publikováno v:
International Journal of Quantum Chemistry. 22:275-280
The first step in the inhibition of acetylcholinesterase (AChE) by organophosphorus anticholinesterases is formation of the organophosphorous molecule-AChE complex. In the first paper of this series it was shown that the first step can be modeled wel
Publikováno v:
International Journal of Quantum Chemistry. 20:203-216
Experimentally it had been observed in 1969 for cyclic ethers with conventional substituents that their propensity to polymerize was influenced by their basicities and ring strain. For energetic new polymers it was desired to predict their propensity
Autor:
Joyce J. Kaufman
Publikováno v:
International Journal of Quantum Chemistry. 16:503-510
Publikováno v:
International Journal of Quantum Chemistry. 16:223-257
The electrostatic molecular potential contour maps were calculated for carcinogenic benzo(a)-pyrene and a number of its metabolites (BP 7.8-oxide; BP 7.8-dihydrodiols [several stereoisomers: A trans (equatorial, equatorial), B trans (axial, axial), B
Autor:
Robert Predney, Joyce J. Kaufman
Publikováno v:
International Journal of Quantum Chemistry. 6:231-242
The INDO formulation and parametrization were extended in order that INDO calculations for molecules containing second-row atoms may be performed. The general INDO equations for d orbitals were derived and are presented in detail. The necessary param