Alexandre Varnek, Severine Helissen, Georges Wipff, André Collet van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:820-832 [Journal]
F. Javier Luque, Modesto Orozco Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:866-881 [Journal]
Erh-Hao Chen, Tse-Chiang Chang Photoelectron spectra, penning ionization electron spectra, and character of canonical molecular orbitals. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:882-892 [Journal]
Sebastian Tomac, Astrid Gräslund Multi-multigrid solution of modified Poisson-Boltzmann equation for arbitrarily shaped molecules. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:893-901 [Journal]
Kazuhiro Ishida Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:923-934 [Journal]
Katrin Gaedt, Hans-Dieter Höltje Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D3-receptor agonists. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:935-946 [Journal]
Vidar R. Jensen, Knut J. Børve An investigation of the quantum chemical description of the ethylenic double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:947-960 [Journal]
Luis Carballeira, Ignacio Pérez-Juste Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:961-976 [Journal]
Peter L. Cummins, Jill E. Gready Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 1998, v:19, n:8, pp:977-988 [Journal]
NOTICE1
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NOTICE2
The rankings that are presented on this page should NOT be considered as formal since the citation info is incomplete in DBLP
