Force‐field parametrization based on radial and energy distribution functions.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2577, doi. 10.1002/jcc.26035
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 29
Results: 10
1
2
Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2571, doi. 10.1002/jcc.26034
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- Publication type:
- Article
3
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2563, doi. 10.1002/jcc.26033
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- Publication type:
- Article
4
Trans‐philicity (trans‐influence/trans‐effect) ladders for square planar platinum(II) complexes constructed by <sup>35</sup>Cl NMR probe.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2550, doi. 10.1002/jcc.26031
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- Publication type:
- Article
5
TacoxDNA: A user‐friendly web server for simulations of complex DNA structures, from single strands to origami.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2586, doi. 10.1002/jcc.26029
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- Publication type:
- Article
6
Feature vector clustering molecular pairs in computer simulations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2539, doi. 10.1002/jcc.26028
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- Publication type:
- Article
7
Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2530, doi. 10.1002/jcc.26027
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- Publication type:
- Article
8
Ab Initio Ground‐State Potential Energy Function and Vibration‐Rotation Energy Levels of Aluminum Monohydride.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2522, doi. 10.1002/jcc.26026
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- Publication type:
- Article
9
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2517, doi. 10.1002/jcc.25448
- Publication type:
- Article
10
Cover Image, Volume 40, Issue 29.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. C1, doi. 10.1002/jcc.25464
- Publication type:
- Article