Lista de obras - Juan Andrés - Dominio Público Uruguay

A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

scientific article published on 01 November 2018

A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow.

artículo científico publicado en 2017

A hybrid potential reaction path and free energy study of the chorismate mutase reaction

artículo científico publicado en 2001

A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives

artículo científico publicado en 2005

A novel ozone gas sensor based on one-dimensional (1D) α-Ag2WO4 nanostructures

artículo científico publicado en 2014

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

artículo científico publicado en 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

scientific article published on 01 January 2007

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 electronic structure of Au-XO(0,-1,+1) (X=C, N, and O) complexes: effect of an external electric field

scientific article published on 17 November 2007

A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine.

artículo científico publicado en 2009

A theoretical study on the reaction mechanism for the bergman cyclization from the perspective of the electron localization function and catastrophe theory

scientific article published on 01 April 2005

A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity

artículo científico publicado en 2009

An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions

artículo científico publicado en 2005

Anomalous oriented attachment growth behavior on SnO2 nanocrystals

artículo científico publicado en 2011

Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function

artículo científico publicado en 2006

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

CaSO4 and its pressure-induced phase transitions. A density functional theory study

artículo científico publicado en 2011

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

scientific article published on 13 March 2007

Can Supported Reduced Vanadium Oxides form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study.

artículo científico publicado en 2017

Catalysis in glycine N-methyltransferase: testing the electrostatic stabilization and compression hypothesis

artículo científico publicado en 2006

Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study.

artículo científico publicado en 2007

Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4and Mo3CuS4Core Clusters

artículo científico publicado en 2007

Composition Dependence of the Energy Barrier for Lithium Diffusion in Amorphous WO[sub 3]

article

Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25

scientific article published on 29 November 2018

Computational design of biological catalysts.

artículo científico publicado en 2008

Computer-aided rational design of catalytic antibodies: The 1F7 case

artículo científico publicado en 2007

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

Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation

Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

artículo científico publicado en 2016

Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory

artículo científico publicado en 2017

DFT study of oxygen adsorption on modified nanostructured gold pyramids

Density functional theory study of the brookite surfaces and phase transitions between natural titania polymorphs

artículo científico publicado en 2006

Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster

artículo científico publicado en 2010

Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems.

artículo científico publicado en 2008

Direct in situ observation of the electron-driven synthesis of Ag filaments on α-Ag2WO4 crystals ⬇️

artículo científico publicado el 1 de enero de 2013

Dopant segregation analysis on Sb:SnO2 nanocrystals

artículo científico publicado en 2011

Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study

scientific article published on 01 November 2011

Effects of chemical substitution on the structural and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions.

artículo científico publicado en 2016

Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

artículo científico publicado en 2015

Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

artículo científico publicado en 2012

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

Enhancing Reactivity of Carbonyl Compounds via Hydrogen-Bond Formation. A DFT Study of the Hetero-Diels−Alder Reaction between Butadiene Derivative and Acetone in Chloroform ⬇️

artículo científico publicado el 31 de octubre de 2003

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

Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet Methylene

artículo científico publicado en 2005

Following the molecular mechanism for the NH3 + LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index

artículo científico publicado en 2014

Formation of Ag Nanoparticles on β-Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study

artículo científico publicado en 2016

From Complex Inorganic Oxides to Ag-Bi Nanoalloy: Synthesis by Femtosecond Laser Irradiation

scientific article published on 24 August 2018

How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene

artículo científico publicado en 2012

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

artículo científico

Identifying and rationalizing the morphological, structural, and optical properties of [Formula: see text]-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles [...]

artículo científico publicado en 2015

In situ Transmission Electron Microscopy observation of Ag nanocrystal evolution by surfactant free electron-driven synthesis.

artículo científico publicado en 2016

In situ growth of Ag nanoparticles on α-Ag2WO4 under electron irradiation: probing the physical principles.

artículo científico publicado en 2016

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

Joint Theoretical and Experimental Study on the La Doping Process in In2O3: Phase Transition and Electrocatalytic Activity

artículo científico publicado en 2019

Laser-induced formation of bismuth nanoparticles

artículo científico publicado en 2018

Lewis Acid and Substituent Effects on the Molecular Mechanism for the Nazarov Reaction of Penta-1,4-dien-3-one and Derivatives. A Topological Analysis Based on the Combined Use of Electron Localization Function and Catastrophe Theory

artículo científico publicado en 2007

Long-range and short-range structures of cube-like shape SrTiO3 powders: microwave-assisted hydrothermal synthesis and photocatalytic activity

artículo científico publicado en 2013

Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights.

artículo científico publicado en 2017

Molecular Structure of the Molybdenum Oxo-Diperoxo Compound MoO(O2)2(OPy)(H2O): A Computational and X-ray Study

scientific article published on 01 November 2001

N, P, and As ylides and aza- and arsa-Wittig reactions from topological analyses of electron density

artículo científico publicado en 2011

Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory

scientific article published on 20 December 2011

New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory

scientific article published on 01 December 2006

New insight into the electronic structure of iron(IV)‐oxo porphyrin compound I. A quantum chemical topological analysis ⬇️

artículo científico publicado el 12 de diciembre de 2012

New insights on the bridge carbon-carbon bond in propellanes: a theoretical study based on the analysis of the electron localization function

artículo científico publicado en 2007

Nucleophilicity Index from Perturbed Electrostatic Potentials

artículo científico publicado en 2007

Olefin epoxidation by molybdenum peroxo compound: molecular mechanism characterized by the electron localization function and catastrophe theory

artículo científico publicado en 2010

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 nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

artículo científico publicado en 2005

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

On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding

artículo científico publicado en 2010

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

artículo científico publicado en 2008

Oxygen adsorption on gold nanofacets and model clusters

artículo científico publicado en 2006

Oxygen atom transfer reactions from Mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis

artículo científico publicado en 2014

Photolumiscent properties of nanorods and nanoplates Y2O3:Eu3+.

artículo científico publicado en 2011

Potentiated electron transference in α-Ag2WO4 microcrystals with Ag nanofilaments as microbial agent

artículo científico publicado en 2014

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

artículo científico publicado en 2008

Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments.

artículo científico publicado en 2013

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case

artículo científico publicado en 2003

Selective Synthesis of α-, β-, and γ-Ag<sub>2</sub>WO<sub>4</sub> Polymorphs: Promising Platforms for Photocatalytic and Antibacterial Materials

artículo científico publicado en 2020

Spin-Philicity and Spin-Donicity as Auxiliary Concepts To Quantify Spin-Catalysis Phenomena

Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement

scientific article published on 01 January 2006

Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb1-2xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions

artículo científico publicado en 2020

Sulfide and sulfoxide oxidations by mono- and diperoxo complexes of molybdenum. A density functional study

scientific article published on 01 July 2003

Synthesis and characterization of metastable β-Ag2WO4: an experimental and theoretical approach

artículo científico publicado en 2015

Synthesis and molecular and electronic structures of a series of Mo3CoSe4 cluster complexes with three different metal electron populations

artículo científico publicado en 2008

Synthesis, antifungal evaluation and optical properties of silver molybdate microcrystals in different solvents: a combined experimental and theoretical study

artículo científico publicado en 2016

The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function

Theoretical QM/MM studies of enzymatic pericyclic reactions.

artículo científico publicado en 2010

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

artículo científico publicado en 1999

Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties

artículo científico publicado en 2016

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

artículo científico publicado en 2003

Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process

scientific article published on 01 January 2008

Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase.

artículo científico publicado en 2008

Topological analysis of the bonds in incomplete cuboidal [Mo3S4] clusters

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

artículo científico publicado en 2009

Toward an understanding of intermediate- and short-range defects in ZnO single crystals. A combined experimental and theoretical study

scientific article published on 25 July 2008

Toward an understanding of the catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder reaction between acetone and butadiene derivative

scientific article published on 01 November 2005

Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).

artículo científico publicado en 2013

Toward an understanding of the selectivity in domino reactions. A DFT study of the reaction between acetylenedicarboxylic acid and 1, 3-Bis(2-furyl)propane

artículo científico publicado en 2000

Towards a rational design of antibody catalysts through computational chemistry

artículo científico publicado en 2005

Towards the scale-up of the formation of nanoparticles on α-Ag2WO4 with bactericidal properties by femtosecond laser irradiation.

artículo científico publicado en 2018

Towards understanding of magnetic interactions within a series of tetrathiafulvalene-pi conjugated-verdazyl diradical cation system: a density functional theory study

artículo científico publicado en 2007

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 reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology

artículo científico publicado en 2008

Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory

Understanding the mechanism of base-assisted decomposition of (N-halo),N-alkylalcoholamines.

artículo científico publicado en 2003

Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory

artículo científico publicado en 2004

Understanding the nature of the molecular mechanisms associated with the competitive Lewis acid catalyzed [4+2] and [4+3] cycloadditions between arylidenoxazolone systems and cyclopentadiene: a DFT analysis

artículo científico publicado en 2004

Unveiling the chemical and morphological features of Sb-SnO2 nanocrystals by the combined use of high-resolution transmission electron microscopy and ab initio surface energy calculations

artículo científico publicado en 2009

Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide

scientific article published on 01 October 2014

ZnWO4 nanocrystals: synthesis, morphology, photoluminescence and photocatalytic properties.

artículo científico publicado en 2018

α-Ag2-2xZnxWO4 (0 ≤ x ≤ 0.25) Solid Solutions: Structure, Morphology, and Optical Properties

artículo científico publicado en 2017

α-AgVO3 Decorated by Hydroxyapatite (Ca10(PO4)6(OH)2): Tuning Its Photoluminescence Emissions and Bactericidal Activity

scientific article published on 23 April 2019

Lista de obras de Juan Andrés

A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow.

A hybrid potential reaction path and free energy study of the chorismate mutase reaction

A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives

A novel ozone gas sensor based on one-dimensional (1D) α-Ag2WO4 nanostructures

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

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 electronic structure of Au-XO(0,-1,+1) (X=C, N, and O) complexes: effect of an external electric field

A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine.

A theoretical study on the reaction mechanism for the bergman cyclization from the perspective of the electron localization function and catastrophe theory

A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity

An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions

Anomalous oriented attachment growth behavior on SnO2 nanocrystals

Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function

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

CaSO4 and its pressure-induced phase transitions. A density functional theory study

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

Can Supported Reduced Vanadium Oxides form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study.

Catalysis in glycine N-methyltransferase: testing the electrostatic stabilization and compression hypothesis

Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study.

Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4and Mo3CuS4Core Clusters

Composition Dependence of the Energy Barrier for Lithium Diffusion in Amorphous WO[sub 3]

Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25

Computational design of biological catalysts.

Computer-aided rational design of catalytic antibodies: The 1F7 case

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

Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation

Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory

DFT study of oxygen adsorption on modified nanostructured gold pyramids

Density functional theory study of the brookite surfaces and phase transitions between natural titania polymorphs

Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster

Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems.

Direct in situ observation of the electron-driven synthesis of Ag filaments on α-Ag2WO4 crystals ⬇️

Dopant segregation analysis on Sb:SnO2 nanocrystals

Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study

Effects of chemical substitution on the structural and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions.

Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

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

Enhancing Reactivity of Carbonyl Compounds via Hydrogen-Bond Formation. A DFT Study of the Hetero-Diels−Alder Reaction between Butadiene Derivative and Acetone in Chloroform ⬇️

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

Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet Methylene

Following the molecular mechanism for the NH3 + LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index

Formation of Ag Nanoparticles on β-Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study

From Complex Inorganic Oxides to Ag-Bi Nanoalloy: Synthesis by Femtosecond Laser Irradiation

How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

Identifying and rationalizing the morphological, structural, and optical properties of [Formula: see text]-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles [...]

In situ Transmission Electron Microscopy observation of Ag nanocrystal evolution by surfactant free electron-driven synthesis.

In situ growth of Ag nanoparticles on α-Ag2WO4 under electron irradiation: probing the physical principles.

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

Joint Theoretical and Experimental Study on the La Doping Process in In2O3: Phase Transition and Electrocatalytic Activity

Laser-induced formation of bismuth nanoparticles

Lewis Acid and Substituent Effects on the Molecular Mechanism for the Nazarov Reaction of Penta-1,4-dien-3-one and Derivatives. A Topological Analysis Based on the Combined Use of Electron Localization Function and Catastrophe Theory

Long-range and short-range structures of cube-like shape SrTiO3 powders: microwave-assisted hydrothermal synthesis and photocatalytic activity

Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights.

Molecular Structure of the Molybdenum Oxo-Diperoxo Compound MoO(O2)2(OPy)(H2O): A Computational and X-ray Study

N, P, and As ylides and aza- and arsa-Wittig reactions from topological analyses of electron density

Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory

New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory

New insight into the electronic structure of iron(IV)‐oxo porphyrin compound I. A quantum chemical topological analysis ⬇️

New insights on the bridge carbon-carbon bond in propellanes: a theoretical study based on the analysis of the electron localization function

Nucleophilicity Index from Perturbed Electrostatic Potentials

Olefin epoxidation by molybdenum peroxo compound: molecular mechanism characterized by the electron localization function and catastrophe theory

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

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

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.

On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding

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

Oxygen adsorption on gold nanofacets and model clusters

Oxygen atom transfer reactions from Mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis

Photolumiscent properties of nanorods and nanoplates Y2O3:Eu3+.

Potentiated electron transference in α-Ag2WO4 microcrystals with Ag nanofilaments as microbial agent

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments.