Works matching IS 01928651 AND DT 1993 AND VI 14 AND IP 8
Results: 15
Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 881, doi. 10.1002/jcc.540140802
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Application of parallel processing techniques to improving the efficiency of MM2 molecular mechanics calculations.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 977, doi. 10.1002/jcc.540140813
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Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1 X and T1 X<sub>3</sub> compounds ( XF, C1, Br, and I).
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 913, doi. 10.1002/jcc.540140806
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Masthead.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. fmi, doi. 10.1002/jcc.540140801
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- Article
Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 970, doi. 10.1002/jcc.540140812
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Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 907, doi. 10.1002/jcc.540140805
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Conformational analysis of cocaine, the potent analog 2β-carbomethoxy-3β-(4-fluorophenyl)tropane (CFT), and other dopamine reuptake blockers.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 934, doi. 10.1002/jcc.540140809
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Computational convergence of electronic structure calculations of transition metal ligand complexes.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 961, doi. 10.1002/jcc.540140811
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Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 899, doi. 10.1002/jcc.540140804
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AMBER force-field parameters for guanosine triphosphate and its imido and methylene analogs.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 995, doi. 10.1002/jcc.540140815
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Cumulative and discrete similarity analysis of electrostatic potentials and fields.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 928, doi. 10.1002/jcc.540140808
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Modified MM2 scheme for computation of OCN-containing systems.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 944, doi. 10.1002/jcc.540140810
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Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 895, doi. 10.1002/jcc.540140803
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Evaluation of one-electron integrals for arbitrary operators V( r) over Cartesian Gaussians: Application to inverse-square distance and Yukawa operators.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 986, doi. 10.1002/jcc.540140814
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Quantitative comparison of molecular electrostatic potential distributions from several semiempirical and ab initio wave functions.
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- Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 922, doi. 10.1002/jcc.540140807
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- Article