• Issue

    Journal of Computational Chemistry: Volume 20, Issue 13

    1329-1454
    October 1999
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Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0

A. Y. Jin,  F. Y. Leung,  D. F. Weaver, 
  • Pages: 1329-1342
  • First Published: 31 August 1999

A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(η6-benzene)ruthenium(II) p-toluenesulfonate using the density functional theory

F. Gilardoni,  J. Weber,  A. Hauser,  C. Daul, 
  • Pages: 1343-1353
  • First Published: 31 August 1999

Predicting peptide structures using NMR data and deterministic global optimization

J. L. Klepeis,  C. A. Floudas,  D. Morikis,  J. D. Lambris, 
  • Pages: 1354-1370
  • First Published: 31 August 1999

Computational methods for conformational analysis of unsymmetrical 1,3-diamines: 3-aminotropanes

Anita H. Lewin,  Jennifer B. Sorensen,  John A. Dustman,  J. Phillip Bowen, 
  • Pages: 1371-1378
  • First Published: 31 August 1999

Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects

Gilles Tiraboschi,  Bernard-Pierre Roques,  Nohad Gresh, 
  • Pages: 1379-1390
  • First Published: 31 August 1999

Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes

Eliseo Ruiz,  Joan Cano,  Santiago Alvarez,  Pere Alemany, 
  • Pages: 1391-1400
  • First Published: 31 August 1999

Modeling β-lactam interactions in aqueous solution through combined quantum mechanics–molecular mechanics methods

Jesús Pitarch,  Juan-Luis Pascual–Ahuir,  Estanislao Silla,  Iñaki Tuñón,  Manuel F. Ruiz–López, 
  • Pages: 1401-1411
  • First Published: 31 August 1999

Theoretical calculations on C30H12 bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity

Santiago Melchor Ferrer,  Jose Molina Molina, 
  • Pages: 1412-1421
  • First Published: 31 August 1999

A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces

Marta Forés,  Ludwik Adamowicz, 
  • Pages: 1422-1431
  • First Published: 31 August 1999

Ab initio study of the reaction of CHO+ with H2O and NH3

R. López,  E. Del Río,  M. I. Menéndez,  T. L. Sordo, 
  • Pages: 1432-1443
  • First Published: 31 August 1999

Atomic and bond properties in functionalized esters and amides

Ana M. Graña,  Ricardo A. Mosquera, 
  • Pages: 1444-1454
  • First Published: 31 August 1999