Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 20
Results: 9
Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1473, doi. 10.1002/jcc.23617
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- Publication type:
- Article
Cover Image, Volume 35, Issue 20.
- Published in:
- 2014
- Publication type:
- Other
In silico concurrent multisite pH titration in proteins.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1491, doi. 10.1002/jcc.23645
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- Publication type:
- Article
Cover Image, Volume 35, Issue 20.
- Published in:
- 2014
- Publication type:
- Other
Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1509, doi. 10.1002/jcc.23649
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- Publication type:
- Article
Visualizing energy landscapes with metric disconnectivity graphs.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1481, doi. 10.1002/jcc.23643
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- Publication type:
- Article
Bay-type H···H 'bonding' in cis-2-butene and related species: QTAIM versus NBO description.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1499, doi. 10.1002/jcc.23654
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- Publication type:
- Article
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1517, doi. 10.1002/jcc.23646
- By:
- Publication type:
- Article
Gro2mat: A package to efficiently read gromacs output in MATLAB.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1528, doi. 10.1002/jcc.23650
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- Publication type:
- Article