Cover Image, Volume 39, Issue 22.
- Published in:
- 2018
- Publication type:
- Cover Art
Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 22
Results: 15
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VIBPACK: A package to treat multidimensional electron‐vibrational molecular problems with application to magnetic and optical properties.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1815, doi. 10.1002/jcc.25355
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- Publication type:
- Article
3
Cover Image, Volume 39, Issue 22.
- Published in:
- 2018
- Publication type:
- Cover Art
4
Efficient calculation of open quantum system dynamics and time‐resolved spectroscopy with distributed memory HEOM (DM‐HEOM).
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1779, doi. 10.1002/jcc.25354
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- Publication type:
- Article
5
Predicting lysine‐malonylation sites of proteins using sequence and predicted structural features.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1757, doi. 10.1002/jcc.25353
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- Publication type:
- Article
6
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1747, doi. 10.1002/jcc.25351
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- Publication type:
- Article
7
SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1806, doi. 10.1002/jcc.25350
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- Publication type:
- Article
8
Size‐guided multi‐seed heuristic method for geometry optimization of clusters: Application to benzene clusters.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1738, doi. 10.1002/jcc.25349
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- Publication type:
- Article
9
Coarse‐grained molecular dynamics simulations of polymerization with forward and backward reactions.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1764, doi. 10.1002/jcc.25348
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- Publication type:
- Article
10
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1728, doi. 10.1002/jcc.25347
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- Publication type:
- Article
11
Initial excited‐state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1720, doi. 10.1002/jcc.25346
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- Publication type:
- Article
12
Combining the polarizable Drude force field with a continuum electrostatic Poisson–Boltzmann implicit solvation model.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1707, doi. 10.1002/jcc.25345
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- Publication type:
- Article
13
Electronic and structural properties of Li<sub>n</sub>@Be<sub>2</sub>B<sub>8</sub> (n = 1–14) and Li<sub>n</sub>@Be<sub>2</sub>B<sub>36</sub> (n = 1–21) nanoflakes shed light on possible anode materials for Li‐based batteries
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1795, doi. 10.1002/jcc.25234
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- Publication type:
- Article
14
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1697, doi. 10.1002/jcc.25214
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- Publication type:
- Article
15
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1691, doi. 10.1002/jcc.25008
- Publication type:
- Article