On the stability and chemical bond of noble gas halide cations NgX<sup>+</sup> (Ng = He – Rn; X = F – I).
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 124, doi. 10.1002/jcc.26440
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 2
Results: 7
1
2
Estimating the ligand‐binding affinity via λ‐dependent umbrella sampling simulations.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 117, doi. 10.1002/jcc.26439
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- Publication type:
- Article
3
On the many‐body nature of intramolecular forces in FFLUX and its implications.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 107, doi. 10.1002/jcc.26438
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- Publication type:
- Article
4
Intermolecular interactions of the extended recognition site of VIM‐2 metallo‐β‐lactamase with 1,2,4‐triazole‐3‐thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 86, doi. 10.1002/jcc.26437
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- Publication type:
- Article
5
The active E4 structure of nitrogenase studied with different DFT functionals.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 81, doi. 10.1002/jcc.26435
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- Publication type:
- Article
6
Structure, stability and bonding of the leapfrog B<sub>24</sub><sup>0</sup><sup>,±1,±2</sup>.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 72, doi. 10.1002/jcc.26434
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 2, p. 67, doi. 10.1002/jcc.26230
- Publication type:
- Article