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List of works by 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

scientific article published in 1997

A theoretical study of the catalytic mechanism of formate dehydrogenase.

scientific article

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

scientific article

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

scientific article published in January 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.

scientific article published on 13 April 2017

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

scientific article published on 26 March 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

scientific article published on 14 October 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

scientific article

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

scientific article published on 20 November 2015

Modeling the decomposition mechanism of artemisinin

scientific article

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

scientific article published on 26 July 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.

scientific article

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

scientific article published on 29 May 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

scientific article published on 01 April 1999

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

scientific article published on 22 December 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

scientific article published in October 2003

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