Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 13

Results: 30

Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1476, doi. 10.1002/jcc.1101

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

A density functional theory study of the dimers of HX (X = F, Cl, and Br).

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1590, doi. 10.1002/jcc.1112

By:

Rankin, Kathryn N.;
Boyd, Russell J.

Publication type:

Article

Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1522, doi. 10.1002/jcc.1105

By:

Le, Trung Ngoc;
Mebel, Alexander M.;
Kaiser, Ralf I.

Publication type:

Article

An appreciation.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. ix, doi. 10.1002/jcc.1116

By:

von R. Schleyer, Paul

Publication type:

Article

Theoretical study of endohedral metallofullerenes: Sc3− nLa nN@C80 ( n=0-3).

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1353, doi. 10.1002/jcc.1093

By:

Kobayashi, Kaoru;
Sano, Yuko;
Nagase, Shigeru

Publication type:

Article

On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1557, doi. 10.1002/jcc.1109

By:

Lacaze-Dufaure, Corinne;
Mineva, Tzonka;
Russo, Nino

Publication type:

Article

Quantitative characterization of the PC bonds in ylides of phosphorus.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1387, doi. 10.1002/jcc.1097

By:

Mitrasinovic, Petar M.

Publication type:

Article

Molecular mechanics calculations on carbonyl compounds. III. Cycloketones.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1451, doi. 10.1002/jcc.1100

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1574, doi. 10.1002/jcc.1111

By:

Leininger, Matthew L.;
Sherrill, C. David;
Allen, Wesley D.;
Schaefer, Henry F.

Publication type:

Article

Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1509, doi. 10.1002/jcc.1104

By:

Chandra, Asit K.;
Uchimaru, Tadafumi

Publication type:

Article

Editors' preface.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. vii, doi. 10.1002/jcc.1115

By:

Frenking, Gernot;
Allinger, Norman L.

Publication type:

Article

Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1340, doi. 10.1002/jcc.1092

By:

Price, Melissa L. P.;
Ostrovsky, Dennis;
Jorgensen, William L.

Publication type:

Article

Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1552, doi. 10.1002/jcc.1108

By:

Duke, Brian J.

Publication type:

Article

Strain induced bond localization in strained aromatic compounds with extended π systems.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1377, doi. 10.1002/jcc.1096

By:

Stanger, Amnon;
Tkachenko, Elena

Publication type:

Article

Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1315, doi. 10.1002/jcc.1089

By:

Watanabe, Noboru;
Kamata, Yohei;
Yamauchi, Kota;
Udagawa, Yasuo

Publication type:

Article

B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1565, doi. 10.1002/jcc.1110

By:

Hrovat, David A.;
Williams, Richard Vaughan;
Goren, Alan C.;
Borden, Weston Thatcher

Publication type:

Article

Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1502, doi. 10.1002/jcc.1103

By:

Hada, Masahiko;
Wan, Jian;
Fukuda, Ryoichi;
Nakatsuji, Hiroshi

Publication type:

Article

Substituent effects on the Bergman cyclization of ( Z)-1,5-hexadiyne-3-enes: a systematic computational study.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1605, doi. 10.1002/jcc.1114

By:

Prall, Matthias;
Wittkopp, Alexander;
Fokin, Andrey A.;
Schreiner, Peter R.

Publication type:

Article

Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1334, doi. 10.1002/jcc.1091

By:

Jie Wang, Li;
Li, Se;
Li, Qian Shu

Publication type:

Article

Cationic Closo Carboranes-Promising Weakly Coordinating Ions.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1542, doi. 10.1002/jcc.1107

By:

Jemmis, Eluvathingal D.;
Ramalingam, M.;
Jayasree, Elambalassery G.

Publication type:

Article

Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1366, doi. 10.1002/jcc.1095

By:

Umanskii, Stanislav Ya.;
Novoselov, Konstantin P.;
Minushev, Airat Kh.;
Siodmiak, Magdalena;
Frenking, Gernot;
Korkin, Anatoli A.

Publication type:

Article

Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1306, doi. 10.1002/jcc.1088

By:

Klopper, Wim;
Samson, Claire C. M.;
Tarczay, György;
Császár, Attila G.

Publication type:

Article

Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1426, doi. 10.1002/jcc.1099

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

New parallel optimal-parameter fast multipole method (OPFMM).

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1484, doi. 10.1002/jcc.1102

By:

Choi, Cheol Ho;
Ruedenberg, Klaus;
Gordon, Mark S.

Publication type:

Article

Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1598, doi. 10.1002/jcc.1113

By:

Sunoj, R. B.;
Lakshminarasimhan, P.;
Ramamurthy, V.;
Chandrasekhar, J.

Publication type:

Article

A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1321, doi. 10.1002/jcc.1090

By:

Wang, F.;
Mackenzie-Ross, H.;
Winkler, D. A.;
McCarthy, I. E.;
Campbell, L.;
Brunger, M. J.

Publication type:

Article

Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1536, doi. 10.1002/jcc.1106

By:

Takahashi, Masae;
Kira, Mitsuo;
Sakamoto, Kenkichi;
Müller, Thomas;
Apeloig, Yitzhak

Publication type:

Article

Gas-phase detection of the HBCC (X1Σ) molecule: a combined crossed beam and computational study of the B(2P)+C2H2(1Σg+) reaction.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1359, doi. 10.1002/jcc.1094

By:

Balucani, N.;
Asvany, O.;
Lee, Y. T.;
Kaiser, R. I.;
Galland, N.;
Rayez, M. T.;
Hannachi, Y.

Publication type:

Article

Definitive heat of formation of methylenimine, CH2NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1297, doi. 10.1002/jcc.1087

By:

de Oliveira, Glênisson;
Martin, Jan M. L.;
Silwal, Indira K. C.;
Liebman, Joel F.

Publication type:

Article

Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1396, doi. 10.1002/jcc.1098

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 13

Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.

A density functional theory study of the dimers of HX (X = F, Cl, and Br).

Ab initio study of C<sub>4</sub>H<sub>3</sub> potential energy surface and reaction of ground-state carbon atom with propargyl radical.

An appreciation.

Theoretical study of endohedral metallofullerenes: Sc<sub>3− n</sub>La<sub> n</sub>N@C<sub>80</sub> ( n=0-3).

On the interaction of Mo and Mo<sub>2</sub> with NH<sub>3</sub>, C<sub>2</sub>H<sub>4</sub>, and C<sub>3</sub>H<sub>6</sub>.

Quantitative characterization of the PC bonds in ylides of phosphorus.

Molecular mechanics calculations on carbonyl compounds. III. Cycloketones.

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.

Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study.

Editors' preface.

Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field.

Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries.

Strain induced bond localization in strained aromatic compounds with extended π systems.

Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model.

B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*.

Quasirelativistic study of <sup>125</sup>Te nuclear magnetic shielding constants and chemical shifts.

Substituent effects on the Bergman cyclization of ( Z)-1,5-hexadiyne-3-enes: a systematic computational study.

Theoretical studies on a possible synthesis reaction pathway on N<sub>8</sub> (C<sub>S</sub>) clusters.

Cationic Closo Carboranes-Promising Weakly Coordinating Ions.

Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl<sub>4</sub> ammonolysis.

Equilibrium inversion barrier of NH<sub>3</sub> from extrapolated coupled-cluster pair energies.

Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones.

New parallel optimal-parameter fast multipole method (OPFMM).

Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones.

A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene.

Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes.

Gas-phase detection of the HBCC (X<sup>1</sup>Σ) molecule: a combined crossed beam and computational study of the B(<sup>2</sup>P)+C<sub>2</sub>H<sub>2</sub>(<sup>1</sup>Σ<sub>g</sub><sup>+</sup>) reaction.

Definitive heat of formation of methylenimine, CH<sub>2</sub>NH, and of methylenimmonium ion, CH<sub>2</sub>NH<sub>2</sub><sup>+</sup>, by means of W2 theory.

Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes.