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.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 881, doi. 10.1002/jcc.540140802

By:

Orozco, Modesto;
Luque, F.J.

Publication type:

Article

Application of parallel processing techniques to improving the efficiency of MM2 molecular mechanics calculations.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 977, doi. 10.1002/jcc.540140813

By:

Schweitzer, Robert C.;
Small, Gary W.

Publication type:

Article

Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1 X and T1 X<sub>3</sub> compounds ( XF, C1, Br, and I).

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 913, doi. 10.1002/jcc.540140806

By:

Schwerdtfeger, Peter;
Ischtwan, Josef

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1993, v. 14, n. 8, p. fmi, doi. 10.1002/jcc.540140801
Publication type:: Article

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 970, doi. 10.1002/jcc.540140812

By:

Sokalski, W.A.;
Keller, D.A.;
Ornstein, R.L.;
Rein, R.

Publication type:

Article

Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 907, doi. 10.1002/jcc.540140805

By:

Haase, Frank;
Ahlrichs, Reinhart

Publication type:

Article

Conformational analysis of cocaine, the potent analog 2β-carbomethoxy-3β-(4-fluorophenyl)tropane (CFT), and other dopamine reuptake blockers.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 934, doi. 10.1002/jcc.540140809

By:

Froimowitz, Mark

Publication type:

Article

Computational convergence of electronic structure calculations of transition metal ligand complexes.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 961, doi. 10.1002/jcc.540140811

By:

Magnusson, Eric;
Moriarty, Nigel W.

Publication type:

Article

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.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 899, doi. 10.1002/jcc.540140804

By:

Leuwerink, E.T.H.;
Harkema, S.;
Briels, W.J.;
Feil, D.

Publication type:

Article

AMBER force-field parameters for guanosine triphosphate and its imido and methylene analogs.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 995, doi. 10.1002/jcc.540140815

By:

Cannon, John F.

Publication type:

Article

Cumulative and discrete similarity analysis of electrostatic potentials and fields.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 928, doi. 10.1002/jcc.540140808

By:

Petke, J.D.

Publication type:

Article

Modified MM2 scheme for computation of OCN-containing systems.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 944, doi. 10.1002/jcc.540140810

By:

Senderowitz, Hanoch;
Aped, Pinchas;
Fuchs, Benzion

Publication type:

Article

Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 895, doi. 10.1002/jcc.540140803

By:

Csonka, G.I.

Publication type:

Article

Evaluation of one-electron integrals for arbitrary operators V( r) over Cartesian Gaussians: Application to inverse-square distance and Yukawa operators.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 986, doi. 10.1002/jcc.540140814

By:

Jensen, James O.;
Carrieri, Arthur H.;
Vlahacos, Constantine P.;
Zeroka, Daniel;
Hameka, Hendrik F.;
Merrow, Clifton N.

Publication type:

Article

Quantitative comparison of molecular electrostatic potential distributions from several semiempirical and ab initio wave functions.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 8, p. 922, doi. 10.1002/jcc.540140807

By:

Rodríguez, Jesús;
Manaut, Francesc;
Sanz, Ferran

Publication type:

Article