Cover Image, Volume 39, Issue 23.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. C2, doi. 10.1002/jcc.25643
- Publication type:
- Article
Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 23
Results: 13
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Cover Image, Volume 39, Issue 23.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. C1, doi. 10.1002/jcc.25642
- Publication type:
- Article
3
stk: A python toolkit for supramolecular assembly.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1931, doi. 10.1002/jcc.25377
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- Publication type:
- Article
4
tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1922, doi. 10.1002/jcc.25370
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- Publication type:
- Article
5
Automated Search of Minimum Free‐Energy Path by Umbrella Integration.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1913, doi. 10.1002/jcc.25367
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- Publication type:
- Article
6
Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH<sub>3</sub>PbI<sub>3</sub>) a dynamical bandgap semiconductor in 3D for photovoltaics.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1902, doi. 10.1002/jcc.25366
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- Publication type:
- Article
7
Direct inversion of the iterative subspace with contracted planewave basis functions.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1890, doi. 10.1002/jcc.25362
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- Publication type:
- Article
8
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Ni<sub>m</sub>Cu<sub>n–m</sub> (m = 1, 2; n = 3–13) clusters: Comparison with pure copper clusters
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1878, doi. 10.1002/jcc.25361
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- Publication type:
- Article
9
When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1868, doi. 10.1002/jcc.25359
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- Publication type:
- Article
10
Exploring the conformational space of cobalt(III)–salen catalyst for CO<sub>2</sub>/epoxide copolymerization: Effect of quaternary ammonium salts on preference of alternative isomers.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1854, doi. 10.1002/jcc.25358
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- Publication type:
- Article
11
Systematic evaluation and refinement of existing all‐atom force fields for the simulation of liquid acetonitrile.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1843, doi. 10.1002/jcc.25337
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- Publication type:
- Article
12
On the ion‐pair dissociation mechanisms in the small NaCl·(H<sub>2</sub>O)<sub>6</sub> cluster: A perspective from reaction path search calculations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1835, doi. 10.1002/jcc.25227
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- Publication type:
- Article
13
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1829, doi. 10.1002/jcc.25012
- Publication type:
- Article