Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 467, doi. 10.1002/jcc.23516
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 6
Results: 11
1
2
Cover Image, Volume 35, Issue 6.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. i, doi. 10.1002/jcc.23532
- Publication type:
- Article
3
Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P<sub>2</sub>)<sub>2</sub> and (PCCP)<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 479, doi. 10.1002/jcc.23522
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- Publication type:
- Article
4
Is the DPT tautomerization of the long A·G Watson-Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 451, doi. 10.1002/jcc.23515
- By:
- Publication type:
- Article
5
Cover Image, Volume 35, Issue 6.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. v, doi. 10.1002/jcc.23532
- Publication type:
- Article
6
A polarizable dipole-dipole interaction model for evaluation of the interaction energies for NH···OC and CH···OC hydrogen-bonded complexes.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 415, doi. 10.1002/jcc.23473
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- Publication type:
- Article
7
ChemNetworks: A complex network analysis tool for chemical systems.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 495, doi. 10.1002/jcc.23506
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- Publication type:
- Article
8
A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 427, doi. 10.1002/jcc.23487
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- Publication type:
- Article
9
A multilayered representation, quantum mechanical and molecular mechanics study of the CH<sub>3</sub>F + OH<sup>−</sup> reaction in water.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 445, doi. 10.1002/jcc.23498
- By:
- Publication type:
- Article
10
Cover Image, Volume 35, Issue 6.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. iii, doi. 10.1002/jcc.23532
- Publication type:
- Article
11
A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 6, p. 488, doi. 10.1002/jcc.23523
- By:
- Publication type:
- Article