After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 952, doi. 10.1002/jcc.23220
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 11
Results: 11
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Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 915, doi. 10.1002/jcc.23214
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- Article
3
Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond.
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- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 938, doi. 10.1002/jcc.23216
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- Article
4
Advanced techniques for constrained internal coordinate molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 904, doi. 10.1002/jcc.23200
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- Article
5
Cover Image, Volume 34, Issue 11.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. i, doi. 10.1002/jcc.23289
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- Article
6
Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 958, doi. 10.1002/jcc.23222
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- Article
7
Adjustment of born-oppenheimer electronic wave functions to simplify close coupling calculations.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 928, doi. 10.1002/jcc.23215
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- Article
8
TargetATPsite: A template-free method for ATP-binding sites prediction with residue evolution image sparse representation and classifier ensemble.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 974, doi. 10.1002/jcc.23219
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- Publication type:
- Article
9
Inside Cover, Volume 34, Issue 11.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. iii, doi. 10.1002/jcc.23290
- Publication type:
- Article
10
FEW: A workflow tool for free energy calculations of ligand binding.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 965, doi. 10.1002/jcc.23218
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- Publication type:
- Article
11
Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 11, p. 893, doi. 10.1002/jcc.23199
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- Publication type:
- Article