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.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1476, doi. 10.1002/jcc.1101
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A density functional theory study of the dimers of HX (X = F, Cl, and Br).
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1590, doi. 10.1002/jcc.1112
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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.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1522, doi. 10.1002/jcc.1105
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An appreciation.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. ix, doi. 10.1002/jcc.1116
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Theoretical study of endohedral metallofullerenes: Sc<sub>3− n</sub>La<sub> n</sub>N@C<sub>80</sub> ( n=0-3).
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1353, doi. 10.1002/jcc.1093
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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>.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1557, doi. 10.1002/jcc.1109
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Quantitative characterization of the PC bonds in ylides of phosphorus.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1387, doi. 10.1002/jcc.1097
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Molecular mechanics calculations on carbonyl compounds. III. Cycloketones.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1451, doi. 10.1002/jcc.1100
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Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1574, doi. 10.1002/jcc.1111
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Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1509, doi. 10.1002/jcc.1104
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Editors' preface.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. vii, doi. 10.1002/jcc.1115
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Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1340, doi. 10.1002/jcc.1092
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Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1552, doi. 10.1002/jcc.1108
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Strain induced bond localization in strained aromatic compounds with extended π systems.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1377, doi. 10.1002/jcc.1096
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Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1315, doi. 10.1002/jcc.1089
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B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1565, doi. 10.1002/jcc.1110
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Equilibrium inversion barrier of NH<sub>3</sub> from extrapolated coupled-cluster pair energies.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1306, doi. 10.1002/jcc.1088
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New parallel optimal-parameter fast multipole method (OPFMM).
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1484, doi. 10.1002/jcc.1102
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Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1598, doi. 10.1002/jcc.1113
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Quasirelativistic study of <sup>125</sup>Te nuclear magnetic shielding constants and chemical shifts.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1502, doi. 10.1002/jcc.1103
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Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl<sub>4</sub> ammonolysis.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1366, doi. 10.1002/jcc.1095
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Theoretical studies on a possible synthesis reaction pathway on N<sub>8</sub> (C<sub>S</sub>) clusters.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1334, doi. 10.1002/jcc.1091
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Substituent effects on the Bergman cyclization of ( Z)-1,5-hexadiyne-3-enes: a systematic computational study.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1605, doi. 10.1002/jcc.1114
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Cationic Closo Carboranes-Promising Weakly Coordinating Ions.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1542, doi. 10.1002/jcc.1107
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A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1321, doi. 10.1002/jcc.1090
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Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1536, doi. 10.1002/jcc.1106
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Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1426, doi. 10.1002/jcc.1099
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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.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1297, doi. 10.1002/jcc.1087
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Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1396, doi. 10.1002/jcc.1098
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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.
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- Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1359, doi. 10.1002/jcc.1094
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