Cover Image, Volume 39, Issue 20.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1, doi. 10.1002/jcc.25521
- Publication type:
- Article
Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 20
Results: 23
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Cover Image, Volume 39, Issue 20.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1, doi. 10.1002/jcc.25379
- Publication type:
- Article
3
Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1561, doi. 10.1002/jcc.25229
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- Article
4
Performance evaluation of the zero‐multipole summation method in modern molecular dynamics software.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1551, doi. 10.1002/jcc.25228
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- Article
5
Force constant decomposition for penta‐coordinated XH<sub>3</sub>Cl<sub>2</sub><sup>‐</sup> (X = C, Si, Ge) structures.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1544, doi. 10.1002/jcc.25226
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- Article
6
Calculating particle pair potentials from fluid‐state pair correlations: Iterative ornstein–zernike inversion.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1531, doi. 10.1002/jcc.25225
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- Publication type:
- Article
7
Exact and exclusive electron localization indices within QTAIM atomic basins.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1517, doi. 10.1002/jcc.25223
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- Publication type:
- Article
8
Dipole moments of molecules with multi‐reference character from optimally tuned range‐separated density functional theory.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1508, doi. 10.1002/jcc.25221
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- Publication type:
- Article
9
Quantum chemical exploration of formaldehyde clusters (H<sub>2</sub>CO)<sub>n</sub> (n = 2–4).
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1498, doi. 10.1002/jcc.25220
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- Publication type:
- Article
10
Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1491, doi. 10.1002/jcc.25219
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- Publication type:
- Article
11
Recognition of protein allosteric states and residues: Machine learning approaches.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1481, doi. 10.1002/jcc.25218
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- Article
12
Is the choice of a standard zeroth‐order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1470, doi. 10.1002/jcc.25217
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- Article
13
Incremental update of electrostatic interactions in adaptively restrained particle simulations.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1455, doi. 10.1002/jcc.25215
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- Publication type:
- Article
14
TopP–S: Persistent homology‐based multi‐task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1444, doi. 10.1002/jcc.25213
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- Publication type:
- Article
15
Simulations of optically switchable molecular machines for particle transport.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1433, doi. 10.1002/jcc.25212
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- Article
16
Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (<sup>3</sup>P) with CH<sub>3</sub>OCHO.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1424, doi. 10.1002/jcc.25211
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- Article
17
Dispersion interactions between neighboring Bi atoms in (BiH<sub>3</sub>)<sub>2</sub> and Te(BiR<sub>2</sub>)<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1413, doi. 10.1002/jcc.25209
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- Publication type:
- Article
18
Real‐space grid representation of momentum and kinetic energy operators for electronic structure calculations.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1406, doi. 10.1002/jcc.25208
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- Publication type:
- Article
19
Azobenzene‐bridged diradical janus nucleobases with photo‐converted magnetic properties between antiferromagnetic and ferromagnetic couplings.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1398, doi. 10.1002/jcc.25207
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- Article
20
Theoretical study of nitrogen‐doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1387, doi. 10.1002/jcc.25206
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21
CAMERRA: An analysis tool for the computation of conformational dynamics by evaluating residue–residue associations.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1568, doi. 10.1002/jcc.25192
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- Article
22
Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers.
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- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1367, doi. 10.1002/jcc.25127
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23
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 20, p. 1359, doi. 10.1002/jcc.25000
- Publication type:
- Article