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Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors.
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- Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06019-7
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- Article
Beryllium bonding: insights from the σ- and π-hole analysis.
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- Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-4348-1
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- Article
Towards an unified chemical model of secondary bonding.
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- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-019-4283-1
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- Article
What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4217-y
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Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3165-z
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- Article
Linear, Trinuclear Cobalt Complexes with o-Phenylene-bis-Silylamido Ligands.
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- Chemistry - A European Journal, 2017, v. 23, n. 27, p. 6504, doi. 10.1002/chem.201700496
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- Article
The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2345-6
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Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel-triflate interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2332-y
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- Article
Energetic and topological analyses of the oxidation reaction between Mo<sub>n</sub> (n = 1, 2) and N<sub>2</sub>O.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1284, doi. 10.1002/jcc.20269
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Energetic and topological analysis of the reaction of Mo and Mo<sub>2</sub> with NH<sub>3</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> molecules.
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- Journal of Computational Chemistry, 2004, v. 25, n. 13, p. 1647, doi. 10.1002/jcc.20087
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- Article