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Understanding the mechanism and regio‐ and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3‐trifluoro‐1‐nitroprop‐1‐ene, within the molecular electron density theory
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1208, doi. 10.1002/jcc.27080
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- Article
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- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1159, doi. 10.1002/jcc.26906
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- Article
Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN<sup>+</sup>.
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- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1189, doi. 10.1002/jcc.27078
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- Article
NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.
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- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1221, doi. 10.1002/jcc.27077
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Machine‐learning assisted scheduling optimization and its application in quantum chemical calculations.
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- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1174, doi. 10.1002/jcc.27075
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- Article
Modeling coarse‐grained van der Waals interactions using dipole‐coupled anisotropic quantum Drude oscillators.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1164, doi. 10.1002/jcc.27073
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- Article
Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 12, p. 1199, doi. 10.1002/jcc.27079
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- Article