Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1864, doi. 10.1002/jcc.26989
- Publication type:
- Article
Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 27
Results: 7
1
2
Bonding and <sup>13</sup>C‐NMR properties of coinage metal tris(ethylene) and tris(norbornene) complexes: Evaluation of the role of relativistic effects from DFT calculations.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1848, doi. 10.1002/jcc.26987
- By:
- Publication type:
- Article
3
Conformational energies of microsolvated Na<sup>+</sup> clusters with protic and aprotic solvents from GFNn‐xTB methods.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1856, doi. 10.1002/jcc.26988
- By:
- Publication type:
- Article
4
Zinc oxide nanoclusters and their potential application as CH<sub>4</sub> and CO<sub>2</sub> gas sensors: Insight from DFT and TD‐DFT.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1839, doi. 10.1002/jcc.26986
- By:
- Publication type:
- Article
5
The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1830, doi. 10.1002/jcc.26985
- By:
- Publication type:
- Article
6
Conformer‐RL: A deep reinforcement learning library for conformer generation.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1880, doi. 10.1002/jcc.26984
- By:
- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 27, p. 1825, doi. 10.1002/jcc.26667
- Publication type:
- Article