Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities
Szewczuk, Nicolas A., Duchowicz, Pablo R., Pomilio, Alicia B., Lobayan, Rosana M.
Published in Journal of molecular modeling (01.01.2023)
Published in Journal of molecular modeling (01.01.2023)
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Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study
Lobayan, Rosana M., Bochicchio, Roberto C., Marturet, Alejandro D.
Published in Journal of molecular graphics & modelling (01.05.2022)
Published in Journal of molecular graphics & modelling (01.05.2022)
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Do Organometallic CH4-Me(+p) Adducts and X4H(+) (X = P, As) Clusters Undergo Two-Electron Three-Center Interactions? Some Aspects of Discussion
Lobayan, Rosana M, Bochicchio, Roberto C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2015)
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Journal Article
Do Organometallic CH4–Me+p Adducts and X4H+ (X = P, As) Clusters Undergo Two-Electron Three-Center Interactions? Some Aspects of Discussion
Lobayan, Rosana M, Bochicchio, Roberto C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2015)
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Donor‐acceptor interactions: Transition metal carbonyl group ligand [TM(CO)6]q complexes. A case study at correlated level from the topological density point of view
Bochicchio, Roberto C., Lobayan, Rosana M., Valle, Carlos Pérez
Published in International journal of quantum chemistry (05.05.2019)
Published in International journal of quantum chemistry (05.05.2019)
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Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon
Lobayan, Rosana M., Bochicchio, Roberto C., Pérez del Valle, Carlos
Published in International journal of quantum chemistry (15.12.2016)
Published in International journal of quantum chemistry (15.12.2016)
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Structure and electronic properties of (+)-catechin: aqueous solvent effects
Bentz, Erika N., Pomilio, Alicia B., Lobayan, Rosana M.
Published in Journal of molecular modeling (01.02.2014)
Published in Journal of molecular modeling (01.02.2014)
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Electronic Structure and Effectively Unpaired Electron Density Topology in closo-Boranes: Nonclassical Three-Center Two-Electron Bonding
Lobayan, Rosana M, Bochicchio, Roberto C, Torre, Alicia, Lain, Luis
Published in Journal of chemical theory and computation (12.04.2011)
Published in Journal of chemical theory and computation (12.04.2011)
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Journal Article
Topology of the Effectively Paired and Unpaired Electron Densities for Complex Bonding Patterns: The Three-Center Two-Electron Bonding Case
Lobayan, Rosana M, Bochicchio, Roberto C, Torre, Alicia, Lain, Luis
Published in Journal of chemical theory and computation (11.08.2009)
Published in Journal of chemical theory and computation (11.08.2009)
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Journal Article
Laplacian Field of the Effectively Unpaired Electron Density: Determination of Many-Body Effects on Electron Distributions
Lobayan, Rosana M, Bochicchio, Roberto C, Lain, Luis, Torre, Alicia
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.04.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.04.2007)
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Journal Article
Electron-density topology in molecular systems: paired and unpaired densities
Lobayan, Rosana M, Bochicchio, Roberto C, Lain, Luis, Torre, Alicia
Published in The Journal of chemical physics (08.10.2005)
Published in The Journal of chemical physics (08.10.2005)
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Journal Article
Study of the Structural and Electronic Properties of Valproic Acid and New Derivatives Used As Anticonvulsant Agents
Comelli, Nieves C, Lobayan, Rosana M, Castro, Eduardo A, Jubert, Alicia H
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.03.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.03.2011)
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