Result 1 to 19 of 19 total
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. (English)
J. Comput. Chem. 32, No. 7, 1217-1227 (2011).
1
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models (English)
Journal of Computer-Aided Molecular Design 24, No. 4, 317-333 (2010).
2
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. (English)
J. Comput. Chem. 29, No. 2, 185-189 (2008).
3
Valence bond theory for chemical dynamics. (English)
J. Comput. Chem. 28, No. 1, 73-86 (2007).
4
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP. (English)
J. Comput. Chem. 24, No. 11, 1291-1304 (2003).
5
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects. (English)
J. Comput. Chem. 24, No. 2, 177-190 (2003).
6
Electrostatic component of solvation: Comparison of SCRF continuum models. (English)
J. Comput. Chem. 24, No. 3, 284-297 (2003).
7
Universal solvation model based on conductor-like screening model. (English)
J. Comput. Chem. 21, No. 5, 340-366 (2000).
8
Guest Editors’ Introduction: Computational Chemistry. (English)
Computing in Science and Engineering 02, No.06, 19-21 (2000).
9
Parallel computing in chemical physics. Thematic issue. (English)
Comput. Phys. Commun. 128, No.1-2, 530 p. (2000).
10
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose. (English)
J. Comput. Chem. 19, No. 10, 1111-1129 (1998).
11
Computational Drug-Design Workshop. (English)
IEEE Computational Science and Engineering 04, No.04, 84-87 (1997).
12
Improved methods for semiempirical solvation models. (English)
J. Comput. Chem. 16, No. 4, 422-440 (1995).
13
Domain-based parallelism and problem decomposition methods in computational science and engineering. (English)
Philadelphia, PA: SIAM, Society for Industrial and Applied Mathematics. xvi, 323 p. \$ 45.00 (1995).
14
Class IV charge models: A new semiempirical approach in quantum chemistry (English)
Journal of Computer-Aided Molecular Design 9, No. 1, 87-110 (1995).
15
AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution (English)
Journal of Computer-Aided Molecular Design 6, No. 6, 629-666 (1992).
16
Practical iterative methods for large scale computations. Proceedings of the Minnesota Supercomputer Institute workshop on practical iterative methods for large scale computations, Minneapolis, MN (USA), 23-25 October 1988. Reprinted from Computer Physics Communications 53, No. 1-3 (1989). (English)
Amsterdam etc.: North-Holland. x, 481 p. Dfl. 200.00; {\$} 105.25 (1989).
17
Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions. (English)
Parallel Comput. 6, 63-85 (1988).
18
Polyrate: a general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates. (English)
Comput. Phys. Commun. 47, No. 1, 91-102 (1987).
19
Result 1 to 19 of 19 total
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