Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 3

Results: 7

Variation of parameters in Becke-3 hybrid exchange-correlation functional.
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 227, doi. 10.1002/(SICI)1096-987X(200002)21:3<227::AID-JCC6>3.0.CO;2-A
By:
- Abu-Awwad, Fakhr;
- Politzer, Peter
Publication type:
Article
MBO(N)D: A multibody method for long-time molecular dynamics simulations.
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 159, doi. 10.1002/(SICI)1096-987X(200002)21:3<159::AID-JCC1>3.0.CO;2-J
By:
- Chun, Hon M.;
- Padilla, Carlos E.;
- Chin, Donovan N.;
- Watanabe, Masakatsu;
- Karlov, Valeri I.;
- Alper, Howard E.;
- Soosaar, Keto;
- Blair, Kim B.;
- Becker, Oren M.;
- Caves, Leo S. D.;
- Nagle, Robert;
- Haney, David N.;
- Farmer, Barry L.
Publication type:
Article
Adsorption integral equation via complex approximation with constraints: The Langmuir kernel.
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 191, doi. 10.1002/(SICI)1096-987X(200002)21:3<191::AID-JCC3>3.0.CO;2-X
By:
- Bushenkov, Vladimir A.;
- Ramalho, J. P. Prates;
- Smirnov, Georgi V.
Publication type:
Article
Molecular mechanics-based measures of steric effects: Customized code to compute Ligand repulsive energies.
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 239, doi. 10.1002/(SICI)1096-987X(200002)21:3<239::AID-JCC7>3.0.CO;2-0
By:
- Bubel, Robert J.;
- Douglass, Warthen;
- White, David P.
Publication type:
Article
A labeling scheme for young tableaux spanning representations of permutation group S( N).
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 185, doi. 10.1002/(SICI)1096-987X(200002)21:3<185::AID-JCC2>3.0.CO;2-P
By:
- Sarma, C. R.;
- Nampoothiri, A. V. V.
Publication type:
Article
Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M.
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 218, doi. 10.1002/(SICI)1096-987X(200002)21:3<218::AID-JCC5>3.0.CO;2-B
By:
- Jenkins, H. Donald B.;
- Jitariu, Luminita C.;
- Krossing, Ingo;
- Passmore, Jack;
- Suontamo, Reijo
Publication type:
Article
Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.
Published in:
Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 201, doi. 10.1002/(SICI)1096-987X(200002)21:3<201::AID-JCC4>3.0.CO;2-#
By:
- Kawata, Masaaki;
- Mikami, Masuhiro
Publication type:
Article

Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 3

Variation of parameters in Becke-3 hybrid exchange-correlation functional.

MBO(N)D: A multibody method for long-time molecular dynamics simulations.

Adsorption integral equation via complex approximation with constraints: The Langmuir kernel.

Molecular mechanics-based measures of steric effects: Customized code to compute Ligand repulsive energies.

A labeling scheme for young tableaux spanning representations of permutation group S( N).

Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M.

Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.