Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 16
Results: 13
Smoothing techniques of global optimization: Distance scaling method in searches for most stable Lennard-Jones atomic clusters.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2040, doi. 10.1002/(SICI)1096-987X(199712)18:16<2040::AID-JCC8>3.0.CO;2-L
- By:
- Publication type:
- Article
Collective-variable Monte Carlo simulation of DNA.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2001, doi. 10.1002/(SICI)1096-987X(199712)18:16<2001::AID-JCC5>3.0.CO;2-P
- By:
- Publication type:
- Article
A theoretical study of bond energies in model Si-H-Cl molecules using density functional approaches for representing Si surface chemistry.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2075, doi. 10.1002/(SICI)1096-987X(199712)18:16<2075::AID-JCC11>3.0.CO;2-N
- By:
- Publication type:
- Article
Catalytic and bulk solvent effects on proton transfer: Formamide as a case study.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1993, doi. 10.1002/(SICI)1096-987X(199712)18:16<1993::AID-JCC4>3.0.CO;2-H
- By:
- Publication type:
- Article
Calculation of molecular vibrations: Selective scaling factors for semiempirical force constants.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2050, doi. 10.1002/(SICI)1096-987X(199712)18:16<2050::AID-JCC9>3.0.CO;2-K
- By:
- Publication type:
- Article
Development of a novel genetic algorithm search method (GAP1.0) for exploring peptide conformational space.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1971, doi. 10.1002/(SICI)1096-987X(199712)18:16<1971::AID-JCC2>3.0.CO;2-J
- By:
- Publication type:
- Article
Theoretical study of binding of tetramethylammonium ion with aromatics.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2012, doi. 10.1002/(SICI)1096-987X(199712)18:16<2012::AID-JCC6>3.0.CO;2-O
- By:
- Publication type:
- Article
Two-component multicanonical Monte Carlo method for effective conformation sampling.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2086, doi. 10.1002/(SICI)1096-987X(199712)18:16<2086::AID-JCC12>3.0.CO;2-M
- By:
- Publication type:
- Article
OPLS all-atom force field for carbohydrates.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1955, doi. 10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.0.CO;2-L
- By:
- Publication type:
- Article
Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2060, doi. 10.1002/(SICI)1096-987X(199712)18:16<2060::AID-JCC10>3.0.CO;2-S
- By:
- Publication type:
- Article
Molecular structure and binding energies of monosubstituted hexacarbonyls of chromium, molybdenum, and tungsten: Relativistic density functional study.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1985, doi. 10.1002/(SICI)1096-987X(199712)18:16<1985::AID-JCC3>3.0.CO;2-I
- By:
- Publication type:
- Article
Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2023, doi. 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N
- By:
- Publication type:
- Article
Additions and corrections: 'Force field calculations (MM3) on glyoxal, quinones, and related compounds,' N. L. Allinger and Y. Fan, J. Comput. Chem., 15: 251(1994).
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2093, doi. 10.1002/(SICI)1096-987X(199712)18:16<2093::AID-JCC13>3.0.CO;2-P
- Publication type:
- Article