A single-molecule reaction cascade: First-principles molecular dynamics simulation.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25395
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- Article
Works matching IS 00207608 AND DT 2017 AND VI 117 AND IP 16
Results: 8
1
2
Thermodynamical transcription of the density functional theory with constant temperature.
- Published in:
- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25396
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- Publication type:
- Article
3
Density functional theory study of interactions between carbon dioxide and functionalized polyhedral oligomeric silsesquioxanes.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25397
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- Publication type:
- Article
4
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25265
- Publication type:
- Article
5
Cover Image, Volume 117, Issue 16.
- Published in:
- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25266
- Publication type:
- Article
6
Stability of finite subspaces in density functional theory: Application to simple atoms.
- Published in:
- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25400
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- Article
7
eQE: An open-source density functional embedding theory code for the condensed phase.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25401
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- Publication type:
- Article
8
Comparative simulation study of chemical synthesis of energetic (R)-1,2,4-butanetriol trinitrate plasticizer.
- Published in:
- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25402
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- Publication type:
- Article