Cover Image, Volume 37, Issue 16.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. i, doi. 10.1002/jcc.24406
- Publication type:
- Article
Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 16
Results: 13
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Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1425, doi. 10.1002/jcc.24350
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- Publication type:
- Article
3
Temperature dependence of strain energy and thermodynamic properties of V<sub>2</sub>O<sub>5</sub>-based single-walled nanotubes: Zone-folding approach.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1442, doi. 10.1002/jcc.24354
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- Publication type:
- Article
4
PyGlobal: A toolkit for automated compilation of DFT-based descriptors.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1505, doi. 10.1002/jcc.24356
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- Publication type:
- Article
5
Relationship between orbital energy gaps and excitation energies for long-chain systems.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1451, doi. 10.1002/jcc.24357
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- Publication type:
- Article
6
ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1511, doi. 10.1002/jcc.24358
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- Publication type:
- Article
7
Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO<sub>2</sub>-N<sub>2</sub> collisions: Selectivity control by the anisotropy of the interaction.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1463, doi. 10.1002/jcc.24359
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- Publication type:
- Article
8
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1407, doi. 10.1002/jcc.24085
- Publication type:
- Article
9
PDielec: The calculation of infrared and terahertz absorption for powdered crystals.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1491, doi. 10.1002/jcc.24344
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- Publication type:
- Article
10
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.
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- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1413, doi. 10.1002/jcc.24349
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- Publication type:
- Article
11
A new method applicable to study solid compounds with multiple polyhedral structures.
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- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1476, doi. 10.1002/jcc.24360
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- Publication type:
- Article
12
N-dimensional switch function for energy conservation in multiprocess reaction dynamics.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1521, doi. 10.1002/jcc.24361
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- Publication type:
- Article
13
Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenes.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1484, doi. 10.1002/jcc.24362
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- Publication type:
- Article