Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations.
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- Journal of Computational Chemistry, 2023, v. 44, n. 23, p. 1898, doi. 10.1002/jcc.27171
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 23
Results: 5
1
2
Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 23, p. 1884, doi. 10.1002/jcc.27169
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- Publication type:
- Article
3
Structural, electronic, magnetic and thermoelectric properties of Tl<sub>2</sub>NbX<sub>6</sub> (X = Cl, Br) variant perovskites calculated via density functional theory.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 23, p. 1875, doi. 10.1002/jcc.27166
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- Publication type:
- Article
4
Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 23, p. 1861, doi. 10.1002/jcc.27133
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- Publication type:
- Article
5
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 23, p. 1857, doi. 10.1002/jcc.26917
- Publication type:
- Article