Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 7

Results: 15

Molecular symmetry and ab initio calculations. II. Symmetry-matrix and symmetry-supermatrix in the Dirac-Fock method.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 851, doi. 10.1002/(SICI)1096-987X(199605)17:7<851::AID-JCC9>3.0.CO;2-R

By:

Cao, Xiaoping;
Liao, Muzhen;
Chen, Xuejun;
Li, Bo

Publication type:

Article

Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 905, doi. 10.1002/(SICI)1096-987X(199605)17:7<905::AID-JCC13>3.0.CO;2-9

By:

López, Ramón;
Sordo, José A.;
Sordo, Tomás L.;
von Ragué Schleyer, Paul

Publication type:

Article

Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides, and proteins by empirical functions.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 790, doi. 10.1002/(SICI)1096-987X(199605)17:7<790::AID-JCC4>3.0.CO;2-N

By:

Nakajima, Hideo;
Takahashi, Ohgi;
Kikuchi, Osamu

Publication type:

Article

Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 841, doi. 10.1002/(SICI)1096-987X(199605)17:7<841::AID-JCC8>3.0.CO;2-S

By:

Seponer, Jireí;
Leszczynski, Jerzy;
Hobza, Pavel

Publication type:

Article

The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 888, doi. 10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7

By:

Baker, Jon;
Chan, Fora

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1996, v. 17, n. 7, p. fmi, doi. 10.1002/jcc.540170701
Publication type:: Article

Silaacetylene: A possible target for experimental studies.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 781, doi. 10.1002/(SICI)1096-987X(199605)17:7<781::AID-JCC3>3.0.CO;2-O

By:

Stegmann, Ralf;
Frenking, Gernot

Publication type:

Article

Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 835, doi. 10.1002/(SICI)1096-987X(199605)17:7<835::AID-JCC7>3.0.CO;2-T

By:

Jursic, Branko S.

Publication type:

Article

Internal dynamics of a globular protein in water.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 878, doi. 10.1002/(SICI)1096-987X(199605)17:7<878::AID-JCC11>3.0.CO;2-7

By:

Yoshioki, Shuzo

Publication type:

Article

The structure of 1-chlorosilatrane: An ab initio molecular orbital and a density functional theory study.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 767, doi. 10.1002/(SICI)1096-987X(199605)17:7<767::AID-JCC2>3.0.CO;2-Q

By:

Csonka, Gábor I.;
Hencsei, Pál

Publication type:

Article

Peptide models XVI. The identification of selected HCO-L-SER-NH2 conformers via a systematic grid search using ab initio potential energy surfaces.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 821, doi. 10.1002/(SICI)1096-987X(199605)17:7<821::AID-JCC6>3.0.CO;2-U

By:

Perczel, András;
Farkas, Ödön;
Csizmadia, Imre G.

Publication type:

Article

A fast and Space-efficient boundary element method for computing electrostatic and hydration effects in large molecules.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 864, doi. 10.1002/(SICI)1096-987X(199605)17:7<864::AID-JCC10>3.0.CO;2-B

By:

Zauhar, Randy J.;
Varnek, Alexander

Publication type:

Article

Conformational analysis of nucleic acid molecules with flexible furanose rings in dihedral angle space.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 910, doi. 10.1002/(SICI)1096-987X(199605)17:7<910::AID-JCC14>3.0.CO;2-E

By:

Tomimoto, Masaki;
Go, Nobuhiro;
Wako, Hiroshi

Publication type:

Article

Ab initio and density functional theory study of structures and energies for dimethoxymethane as a model for the anomeric effect.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 757, doi. 10.1002/(SICI)1096-987X(199605)17:7<757::AID-JCC1>3.0.CO;2-R

By:

Kneisler, John R.;
Allinger, Norman L.

Publication type:

Article

Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 806, doi. 10.1002/(SICI)1096-987X(199605)17:7<806::AID-JCC5>3.0.CO;2-W

By:

Luque, F. J.;
Bachs, M.;
Alemán, C.;
Orozco, Modesto

Publication type:

Article

Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 7

Molecular symmetry and ab initio calculations. II. Symmetry-matrix and symmetry-supermatrix in the Dirac-Fock method.

Ab initio study of the formation of C<sub>3</sub>H<sub>3</sub><sup>+</sup> from the reaction of CH<sub>3</sub><sup>+</sup> with acetylene.

Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides, and proteins by empirical functions.

Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations.

The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates.

Masthead.

Silaacetylene: A possible target for experimental studies.

Density functional Gaussian-type orbital approach in theoretical study of S<sub>2</sub>F<sub>2</sub> isomerization.

Internal dynamics of a globular protein in water.

The structure of 1-chlorosilatrane: An ab initio molecular orbital and a density functional theory study.

Peptide models XVI. The identification of selected HCO-L-SER-NH<sub>2</sub> conformers via a systematic grid search using ab initio potential energy surfaces.

A fast and Space-efficient boundary element method for computing electrostatic and hydration effects in large molecules.

Conformational analysis of nucleic acid molecules with flexible furanose rings in dihedral angle space.

Ab initio and density functional theory study of structures and energies for dimethoxymethane as a model for the anomeric effect.

Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl<sub>4</sub>.