Cover Image, Volume 39, Issue 19.
- Published in:
- 2018
- Publication type:
- Image
Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 19
Results: 22
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Accurate lattice energies of organic molecular crystals from periodic turbomole calculations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1335, doi. 10.1002/jcc.25205
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- Publication type:
- Article
3
Ab initio potential energy surface and vibration–rotation energy levels of germanium dicarbide, GeC<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1327, doi. 10.1002/jcc.25204
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- Publication type:
- Article
4
Automated reaction path searches for spin‐forbidden reactions.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1319, doi. 10.1002/jcc.25202
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- Publication type:
- Article
5
Steered molecular dynamics simulations for uncovering the molecular mechanisms of drug dissociation and for drug screening: A test on the focal adhesion kinase.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1307, doi. 10.1002/jcc.25201
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- Publication type:
- Article
6
Can we predict the structure and stability of molecular crystals under increased pressure? First‐principles study of glycine phase transitions.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1300, doi. 10.1002/jcc.25198
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- Publication type:
- Article
7
Molecular dynamics coupled with a virtual system for effective conformational sampling.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1291, doi. 10.1002/jcc.25196
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- Publication type:
- Article
8
Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1285, doi. 10.1002/jcc.25195
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- Publication type:
- Article
9
Micellar polymerization: Computer simulations by dissipative particle dynamics.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1275, doi. 10.1002/jcc.25194
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- Publication type:
- Article
10
Pt–Co nanocluster in hollow carbon nanospheres.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1267, doi. 10.1002/jcc.25191
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- Publication type:
- Article
11
Semiempirical configuration interaction calculations for ru‐centered dyes*.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1259, doi. 10.1002/jcc.25190
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- Publication type:
- Article
12
molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian software.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1344, doi. 10.1002/jcc.25189
- By:
- Publication type:
- Article
13
Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1249, doi. 10.1002/jcc.25188
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- Publication type:
- Article
14
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1354, doi. 10.1002/jcc.25187
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- Publication type:
- Article
15
Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1236, doi. 10.1002/jcc.25186
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- Publication type:
- Article
16
Nature of hydration shells of a polyoxy‐anion with a large cationic centre: The case of iodate ion in water.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1226, doi. 10.1002/jcc.25185
- By:
- Publication type:
- Article
17
Molecular dynamics study of taxadiene synthase catalysis.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1215, doi. 10.1002/jcc.25184
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- Publication type:
- Article
18
Aluminum oxo‐fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1208, doi. 10.1002/jcc.25183
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- Publication type:
- Article
19
Power transformations improve interpolation of grids for molecular mechanics interaction energies.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1200, doi. 10.1002/jcc.25180
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- Publication type:
- Article
20
Pressure tensor for electrostatic interaction calculated by fast multipole method with periodic boundary condition.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1192, doi. 10.1002/jcc.25179
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- Publication type:
- Article
21
Hydride‐Triel Bonds.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1177, doi. 10.1002/jcc.25178
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- Publication type:
- Article
22
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1169, doi. 10.1002/jcc.24996
- Publication type:
- Article