Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 4
Results: 13
Beryllium bonding with noble gas atoms.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 644, doi. 10.1002/jcc.27028
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FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 626, doi. 10.1002/jcc.27027
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 602, doi. 10.1002/jcc.27026
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Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 594, doi. 10.1002/jcc.27025
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Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 581, doi. 10.1002/jcc.27024
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Thermochemistry of per‐ and polyfluoroalkyl substances.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 570, doi. 10.1002/jcc.27023
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The performance of ANI‐ML potentials for ligand‐n(H<sub>2</sub>O) interaction energies and estimation of hydration free energies from end‐point MD simulations.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 559, doi. 10.1002/jcc.27022
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Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free‐energy calculations by a combination of molecular‐orbital theories and different solvent models.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 546, doi. 10.1002/jcc.27021
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Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 534, doi. 10.1002/jcc.27020
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 516, doi. 10.1002/jcc.27018
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Issue Information.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 489, doi. 10.1002/jcc.26898
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- Article
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 506, doi. 10.1002/jcc.26890
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Rational design of iron catalysts for C–X bond activation.
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- Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 495, doi. 10.1002/jcc.26818
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- Article