Listar por autoría "81994597-fbe3-424d-9d9c-4dcfe78f6197"
Mostrando ítems 1-20 de 25
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A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6
Andres, Juan; Safont Villarreal, Vicent Sixte; Oliva, Mónica; Caster, Kacee; Goulay, Fabien Wiley (2022-02-01)In the present work, bonding evolution theory (BET) is applied to gain insight about the complex reaction between methylidyne radical, CH (X2 Π) and cyclopentadiene, C5H6. The novelty of this work is that all reaction ... -
A Tale of Reactive Oxygen Species on the Ag3PO4(110) Surface
Lipsky, Felipe; da Silveira Lacerda, Luis Henrique; Gracia, Lourdes; G Foschiani, Beatriz; Assis, Marcelo de; Oliva, Mónica; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. American Chemical Society (2023-12-07)Herein, we report a study of Ag3PO4 microcrystals in the accomplishment of their enhanced degradation process and bactericidal activity. Based on experimental results and density functional theory free energy profiles, we ... -
A theoretical study of the catalytic mechanism of formate dehydrogenase
Castillo, Raquel; Oliva, Mónica; Martí Forés, Sergio; Moliner, Vicent American Chemical Society (2008-07)A theoretical study of the hydride transfer between formate anion and nicotinamide adenine dinucleotide (NAD+) catalyzed by the enzyme formate dehydrogenase (FDH) has been carried out by a combination of two hybrid quantum ... -
A theoretical study on the decomposition mechanism of artemisinin
Moles Tena, Pamela; Oliva, Mónica; Safont Villarreal, Vicent Sixte Elsevier (2008-09)A theoretical study on the artemisinin decomposition mechanism is reported. The suggested pathways have been reproduced and the appearance of the final products can be explained in a satisfactory way. In addition, several ... -
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
Moles Tena, Pamela; Oliva, Mónica; Sánchez González, Ángel; Safont Villarreal, Vicent Sixte American Chemical Society (2010)We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison is ... -
Ag Nanoparticles/α-Ag2WO4 Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents
Assis, Marcelo de; Robeldo, Thaiane; Foggi, Camila Cristina; Kubo, A.M.; Mínguez-Vega, Gladys; Cordoncillo, Eloisa; Beltrán Mir, Héctor; Torres-Mendieta, Rafael; Andres, Juan; Oliva, Mónica; Vergani, Carlos; Barbugli, P.A.; Camargo, E.R.; Borra, Ricardo Carneiro; Longo, Elson Nature Research (2019)The ability to manipulate the structure and function of promising systems via external stimuli is emerging with the development of reconfigurable and programmable multifunctional materials. Increasing antifungal and antitumor ... -
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
Nascimento, Érica C. M.; Oliva, Mónica; Świderek, Katarzyna; Martins, João B. L.; Andres, Juan American Chemical Society (2017-04)In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ... -
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase
Nascimento, Érica C. M.; Oliva, Mónica; Andres, Juan Springer Nature (2018-03)In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics ... -
Catalytic Hydrogenation of Azobenzene in the Presence of a Cuboidal Mo3S4 Cluster via an Uncommon Sulfur-Based H2 Activation Mechanism
Guillamón, Eva; Oliva, Mónica; Andres, Juan; Llusar, Rosa; Pedrajas Gual, Elena; Safont Villarreal, Vicent Sixte; Algarra, Andrés G.; García Basallote, Manuel American Chemical Society (2021)Azobenzene hydrogenation is catalyzed under moderate conditions by a cuboidal Mo3(μ3-S)(μ-S)3 diamino complex via a cluster catalysis mechanism. Dihydrogen activation by the molecular [Mo3(μ3-S)(μ-S)3Cl3(dmen)3]+ cluster ... -
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations
Barrios Trench, Aline; Machado, Thales Rafael; Gouveia, Amanda; Assis, Marcelo de; da Trindade, Letícia; Santos, Clayane; Perrin, Andre; Perrin, Christiane; Oliva, Mónica; Andres, Juan; Longo, Elson Elsevier (2018-12-15)The present join experimental and theoretical work provides in-depth understanding on the relationship among structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo microcrystals. We prepared ... -
Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives
ADJIEUFACK , Abel Idrice; Nana, Cyrille Nouhou; Ketcha-Mbadcam, Joseph; MBOUOMBOUO NDASSA, Ibrahim; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte American Chemical Society (2020-09-08)This study is focused on describing the molecular mechanism beyond the molecular picture provided by the evolution of molecular orbitals, valence bond structures along the reaction progress, or conceptual density functional ... -
Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
ADJIEUFACK , Abel Idrice; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte MDPI (2022-06-28)The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; ... -
Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of Formate Dehydrogenase
Roca, Maite; Oliva, Mónica; Castillo, Raquel; Moliner, Vicent; Tuñón, Iñaki Wiley-VCH (2010)A theoretical study of the protein dynamic effects on the hydride transfer between the formate anion and nicotinamide adenine dinucleotide (NAD+), catalyzed by formate dehydrogenase (FDH), is presented in this paper. The ... -
Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
Oliva, Mónica; Safont Villarreal, Vicent Sixte; González Navarrete, Patricio; Andres, Juan Springer Verlag (2017)The electronic structure and rearrangements of anionic [ClMg(η2-O2C)] and [ClMg(η2- CO2)]- complexes have been elucidated by the combined use of bonding evolution theory (BET), quantum theory of atoms in molecules (QTAIM) ... -
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
Carvalho de Oliveira, Marisa; Ribeiro, Renan; Gracia, Lourdes; de Lazaro, Sergio Ricardo; Assis, Marcelo de; Oliva, Mónica; Rosa, Ieda; Do Carmo Gurgel, Maria Fernanda; Longo, Elson; Andres, Juan Royal Society of Chemistry (2018)In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was ... -
Exploring the Mechanism of the Intramolecular Diels–Alder Reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory
Adjieufack, Abel Idrice; Moto Ongagna , Jean; Essomba, Jean Serge; Ewonkem, Monique; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan MDPI (2023)In the present work, the bond breaking/forming events along the intramolecular Diels–Alder (IMDA) reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one have been revealed within bonding evolution theory (BET) at ... -
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
ADJIEUFACK , Abel Idrice; MARAF, MBAH BAKE; Joseph, KETCHA MBADCAM; MBOUOMBOUO NDASSA, Ibrahim; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte Wiley (2019-05-29)In the present work, the electron density flows involved throughout the progress of the four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic nitrones Z-1 and E-1 are analyzed using ... -
Inquiry of the electron density transfers in chemical Q1 Q2 reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo- [2.2.1]hept-2-ene derivatives
Safont Villarreal, Vicent Sixte; González-Navarrete, Patricio; Oliva, Mónica; Andres, Juan Royal Society of Chemistry (2015)A detailed study on all stages associated with the reaction mechanisms for the denitrogenation of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives (DBX, with X substituents at the methano-bridge carbon atom, X = H and OH) ... -
On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism
Safont Villarreal, Vicent Sixte; Sorribes, Iván; Andres, Juan; Llusar, Rosa; Oliva, Mónica; Ryzhikov, Maxim Royal Society of Chemistry (2019)Cubane-type Mo3S4 cluster hydrides decorated with phosphine ligands are active catalysts for the transfer hydrogenation of nitroarenes to aniline derivatives in the presence of formic acid (HCOOH) and triethylamine (Et3N). ... -
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
ADJIEUFACK , Abel Idrice; MBOUOMBOUO NDASSA, Ibrahim; Patouossa, I.; Joseph, KETCHA MBADCAM; Safont Villarreal, Vicent Sixte; Oliva, Mónica; Andres, Juan Royal Society of Chemistry (2017)In this work we report on the progress that has been made towards gaining an understanding of the molecular mechanism of 1,3-dipolar cycloadditions using the bonding evolution theory (BET). A detailed analysis of the flow ...