Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces.
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- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26984
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- Article
Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 21
Results: 9
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Effects of ligands on excitation energies of [UO<sub>2</sub>X<sub>4</sub>]<sup>2−</sup> and UO<sub>2</sub>X<sub>2</sub> (X = F, Cl) with the equation‐of‐motion coupled‐cluster theory.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26981
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- Publication type:
- Article
3
Exploring the effects of mutations on NFAT5‐DNA binding using molecular dynamics simulations and energy calculations.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26980
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- Publication type:
- Article
4
Searching conformational analysis of Asp residues through theoretical <sup>3</sup>J vicinal coupling constants and Karplus equations.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26979
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- Publication type:
- Article
5
Long‐bonding and effects of carbon hybridization on the bonding of MNgC compounds (M = Cu, Ag, Au).
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26978
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- Publication type:
- Article
6
Strain effects on electronic, optical properties and carriers mobility of Cs<sub>2</sub>SnI<sub>6</sub> vacancy‐ordered double perovskite: A promising photovoltaic material.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26977
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- Publication type:
- Article
7
Comparative study of chitosan derivatives through CoM‐polynomial.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26976
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- Publication type:
- Article
8
Linear and second‐order nonlinear optical properties of B,N‐embedded double hetero[7]helicenes.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26974
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- Publication type:
- Article
9
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 21, p. 1, doi. 10.1002/qua.26731
- Publication type:
- Article