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Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals.
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- Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06132-7
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- Article
Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06101-0
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- Article
Theoretical study of glycine amino acid adsorption on graphene oxide.
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- Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4297-8
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- Article
Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3891-5
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An extension of the Marcus equation: the Marcus potential energy function.
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- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3633-8
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- Article
The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2770-6
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Symmetry-adapted reaction electronic flux in cycloaddition reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1933-6
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- Article
Role of water in intramolecular proton transfer reactions of formamide and thioformamide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1774-8
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Insights into the chemical meanings of the reaction electronic flux.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1730-7
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- Article
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions.
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- ChemPhysChem, 2021, v. 22, n. 19, p. 1976, doi. 10.1002/cphc.202100428
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- Article
Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5- exo-dig and 6- endo-dig Cyclization Reactions.
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- Chemistry - A European Journal, 2017, v. 23, n. 54, p. 13360, doi. 10.1002/chem.201701595
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Cover Feature: Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5- exo-dig and 6- endo-dig Cyclization Reactions (Chem. Eur. J. 54/2017).
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- Chemistry - A European Journal, 2017, v. 23, n. 54, p. 13261, doi. 10.1002/chem.201703131
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- Article
The Role of Co-Activation and Ligand Functionalization in Neutral Methallyl Nickel(II) Catalysts for Ethylene Oligomerization and Polymerization.
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- Chemistry - A European Journal, 2017, v. 23, n. 42, p. 10167, doi. 10.1002/chem.201701571
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Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 593, doi. 10.1007/s00894-010-0759-8
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Electropolymerization of 3′,4′-disubstituted 2,2′:5′,2″-terthiophene derivatives. A theoretical and photovoltaic characterization.
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- Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 81, doi. 10.1007/s00894-010-0651-6
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The reaction force and the transition region of a reaction.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 707, doi. 10.1007/s00894-008-0431-8
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Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux.
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- Journal of Computational Chemistry, 2020, v. 41, n. 23, p. 2022, doi. 10.1002/jcc.26360
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The mechanism of double proton transfer in dimers of uracil and 2-thiouracil—The reaction force perspective.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 389, doi. 10.1002/jcc.21064
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Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03019-3
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The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study.
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- Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2680, doi. 10.1002/jcc.24911
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ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water.
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- Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2076, doi. 10.1002/jcc.24856
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Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective.
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- Journal of Computational Chemistry, 2015, v. 36, n. 28, p. 2135, doi. 10.1002/jcc.24054
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- Article