Lista de obras - Mónica Oliva - Dominio Público Uruguay

A PM3 study of the molecular mechanism for the cycloaddition between cyclopentadiene and protonated pyridine-imine derivatives

A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of the α-Chlorocyclobutanone

scientific article published in 1997

A theoretical study of the catalytic mechanism of formate dehydrogenase.

artículo científico publicado en 2008

A theoretical study of the reaction between cyclopentadiene and protonated imine derivatives: a shift from a concerted to a stepwise molecular mechanism

artículo científico publicado en 2001

A theoretical study on the decomposition mechanism of artemisinin

A topological study of the decomposition of 6,7,8-trioxabicyclo[3.2.2]nonane induced by Fe(II): modeling the artemisinin reaction with heme

artículo científico publicado en 2010

An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations.

artículo científico publicado en 2017

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

artículo científico publicado en 2018

Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations

scholarly article by Aline Barrios Trench et al published December 2018 in Applied Catalysis B: Environmental

Density functional study of the 5-methylcytosine tautomers

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

artículo científico publicado en 2005

Diastereoselectivity of the reactions of organolithium reagents with protected erythrulose oximes

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase

artículo científico publicado en 2010

Electronic mechanistic pattern for C–C bond-breaking from transition structures in Rubisco's chemistry

article published in 2001

Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study

Enzyme catalysis: Transition structures and quantum dynamical aspects: Modeling rubisco's oxygenation and carboxylation mechanisms

Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives

artículo científico publicado en 2015

Modeling the decomposition mechanism of artemisinin.

artículo científico publicado en 2006

On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism

artículo científico publicado en 2019

On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate.

artículo científico publicado en 2017

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

artículo científico publicado en 2008

Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

article published in 2018

Theoretical Study on the Molecular Mechanism of the Domino Cycloadditions between Dimethyl Acetylenedicarboxylate and Naphthaleno- and Anthracenofuranophane

artículo científico publicado en 1999

Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products

artículo científico publicado en 2010

Transition State Structures and Intermediates Modeling Carboxylation Reactions Catalyzed by Rubisco. A Quantum Chemical Study of the Role of Magnesium and Its Coordination Sphere

scholarly article by Mónica Oliva et al published October 2001 in Journal of Physical Chemistry A

Transition Structures ford-Ribulose-1,5-bisphosphate Carboxylase/Oxygenase-Catalyzed Oxygenation Chemistry: Role of Carbamylated Lysine in a Model Magnesium Coordination Sphere

scholarly article by Mónica Oliva et al published May 2001 in Journal of Physical Chemistry A

Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid

Understanding the acylation mechanisms of active-site serine penicillin-recognizing proteins: a molecular dynamics simulation study

artículo científico publicado en 2003

Lista de obras de Mónica Oliva

A PM3 study of the molecular mechanism for the cycloaddition between cyclopentadiene and protonated pyridine-imine derivatives

A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of the α-Chlorocyclobutanone

A theoretical study of the catalytic mechanism of formate dehydrogenase.

A theoretical study of the reaction between cyclopentadiene and protonated imine derivatives: a shift from a concerted to a stepwise molecular mechanism

A theoretical study on the decomposition mechanism of artemisinin

A topological study of the decomposition of 6,7,8-trioxabicyclo[3.2.2]nonane induced by Fe(II): modeling the artemisinin reaction with heme

An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations.

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations

Density functional study of the 5-methylcytosine tautomers

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

Diastereoselectivity of the reactions of organolithium reagents with protected erythrulose oximes

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase

Electronic mechanistic pattern for C–C bond-breaking from transition structures in Rubisco's chemistry

Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study

Enzyme catalysis: Transition structures and quantum dynamical aspects: Modeling rubisco's oxygenation and carboxylation mechanisms

Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives

Modeling the decomposition mechanism of artemisinin.

On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism

On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate.

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

Theoretical Study on the Molecular Mechanism of the Domino Cycloadditions between Dimethyl Acetylenedicarboxylate and Naphthaleno- and Anthracenofuranophane

Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products

Transition State Structures and Intermediates Modeling Carboxylation Reactions Catalyzed by Rubisco. A Quantum Chemical Study of the Role of Magnesium and Its Coordination Sphere

Transition Structures ford-Ribulose-1,5-bisphosphate Carboxylase/Oxygenase-Catalyzed Oxygenation Chemistry: Role of Carbamylated Lysine in a Model Magnesium Coordination Sphere

Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid

Understanding the acylation mechanisms of active-site serine penicillin-recognizing proteins: a molecular dynamics simulation study