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Mónica Oliva
Mónica Oliva
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Cited by
Cited by
Year
A theoretical study of the reaction between cyclopentadiene and protonated imine derivatives: A shift from a concerted to a stepwise molecular mechanism
LR Domingo, M Oliva, J Andrés
The Journal of Organic Chemistry 66 (18), 6151-6157, 2001
562001
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4: Mo complemented by DFT calculations
AB Trench, TR Machado, AF Gouveia, M Assis, LG da Trindade, C Santos, ...
Applied Catalysis B: Environmental 238, 198-211, 2018
552018
A theoretical study of the catalytic mechanism of formate dehydrogenase
R Castillo, M Oliva, S Marti, V Moliner
The Journal of Physical Chemistry B 112 (32), 10012-10022, 2008
532008
Understanding the acylation mechanisms of active‐site serine penicillin‐recognizing proteins: A molecular dynamics simulation study
M Oliva, O Dideberg, MJ Field
Proteins: Structure, Function, and Bioinformatics: Structure, Function, and …, 2003
502003
Photochemical and electrochemical strategies towards benzylic C− H functionalization: a recent update
M Oliva, GA Coppola, EV Van der Eycken, UK Sharma
Advanced Synthesis & Catalysis 363 (7), 1810-1834, 2021
462021
Ag Nanoparticles/α-Ag2WO4 Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents
M Assis, T Robeldo, CC Foggi, AM Kubo, G Mínguez-Vega, E Condoncillo, ...
Scientific Reports 9 (1), 9927, 2019
402019
Density functional study of the 5-methylcytosine tautomers
JR Sambrano, AR de Souza, JJ Queralt, M Oliva, J Andrés
Chemical Physics 264 (3), 333-340, 2001
392001
Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase
M Roca, M Oliva, R Castillo, V Moliner, I Tuñón
Chemistry–A European Journal 16 (37), 11399-11411, 2010
362010
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
PB Coto, S Martí, M Oliva, M Olivucci, M Merchan, J Andrés
The Journal of Physical Chemistry B 112 (24), 7153-7156, 2008
362008
Transition state structure invariance to model system size and calculation levels: a QM/MM study of the carboxylation step catalyzed by Rubisco
V Moliner, J Andres, M Oliva, VS Safont, O Tapia
Theoretical Chemistry Accounts 101, 228-233, 1999
341999
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 …
AI Adjieufack, IM Ndassa, I Patouossa, JK Mbadcam, VS Safont, M Oliva, ...
Physical Chemistry Chemical Physics 19 (28), 18288-18302, 2017
282017
Binding analysis of some classical acetylcholinesterase inhibitors: insights for a rational design using free energy perturbation method calculations with QM/MM MD simulations
ECM Nascimento, M Oliva, K Świderek, JBL Martins, J Andres
Journal of Chemical Information and Modeling 57 (4), 958-976, 2017
272017
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 …
V Moliner, R Castillo, VS Safont, M Oliva, S Bohn, I Tunon, J Andrés
Journal of the American Chemical Society 119 (8), 1941-1947, 1997
271997
Modeling the decomposition mechanism of artemisinin
P Moles, M Oliva, VS Safont
The Journal of Physical Chemistry A 110 (22), 7144-7158, 2006
262006
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO 3: Eu 3+
MC Oliveira, RAP Ribeiro, L Gracia, SR de Lazaro, M de Assis, M Oliva, ...
CrystEngComm 20 (37), 5519-5530, 2018
232018
Diastereoselectivity of the reactions of organolithium reagents with protected erythrulose oximes
JA Marco, M Carda, J Murga, S Rodrı́guez, E Falomir, M Oliva
Tetrahedron: Asymmetry 9 (10), 1679-1701, 1998
231998
A theoretical study of addition of organomagnesium reagents to chiral α-alkoxy carbonyl compounds
VS Safont, V Moliner, M Oliva, R Castillo, J Andrés, F González, M Carda
The Journal of Organic Chemistry 61 (10), 3467-3475, 1996
211996
Transition structures of carbon dioxide fixation, hydration and C2 inversion for a model of Rubisco catalyzed reaction
VS Safont, M Oliva, J Andres, O Tapia
Chemical physics letters 278 (4-6), 291-296, 1997
191997
Unlocking the accessibility of Alkyl radicals from boronic acids through solvent-assisted organophotoredox activation
P Ranjan, S Pillitteri, G Coppola, M Oliva, EV Van der Eycken, UK Sharma
Acs Catalysis 11 (17), 10862-10870, 2021
182021
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
CN Alves, ABF Da Silva, S Martı, V Moliner, M Oliva, J Andrés, ...
Tetrahedron 58 (13), 2695-2700, 2002
172002
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