Parallel DFT gradients using the Fourier Transform Coulomb method.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2581, doi. 10.1002/jcc.20765
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 16
Results: 13
1
2
Information theoretical measures to analyze trajectories in rational molecular design.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2576, doi. 10.1002/jcc.20759
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- Publication type:
- Article
3
Relativistic correlating basis sets for actinide atoms from <sub>90</sub>Th to <sub>103</sub>Lr.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2511, doi. 10.1002/jcc.20537
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- Article
4
Ab initio direct dynamics studies on the reactions of chlorine atom with CH<sub>3-n</sub>F<sub>n</sub>CH<sub>2</sub>OH (n = 1–3).
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2517, doi. 10.1002/jcc.20663
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- Publication type:
- Article
5
A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2531, doi. 10.1002/jcc.20691
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- Publication type:
- Article
6
Visualization and integration of quantum topological atoms by spatial discretization into finite elements.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2602, doi. 10.1002/jcc.20767
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- Publication type:
- Article
7
Analytical excited state forces for the time-dependent density-functional tight-binding method.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2589, doi. 10.1002/jcc.20697
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- Publication type:
- Article
8
Systematic study of the boundary composition in Poisson Boltzmann calculations.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2538, doi. 10.1002/jcc.20698
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- Publication type:
- Article
9
Numerical characterization of the conformation of cyclic peptides and its application.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2545, doi. 10.1002/jcc.20744
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- Publication type:
- Article
10
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants.
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- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2559, doi. 10.1002/jcc.20757
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- Publication type:
- Article
11
All-atom de novo protein folding with a scalable evolutionary algorithm.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2552, doi. 10.1002/jcc.20750
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- Publication type:
- Article
12
A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2569, doi. 10.1002/jcc.20758
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- Publication type:
- Article
13
Accelerating molecular modeling applications with graphics processors.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 16, p. 2618, doi. 10.1002/jcc.20829
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- Publication type:
- Article