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Spin-Crossing in the (Z)‑Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration

Inorganic chemistry, 2024-01, Vol.63 (2), p.1000-1009

2024

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Photochemical and Electrochemical Strategies towards Benzylic C−H Functionalization: A Recent Update

Advanced synthesis & catalysis, 2021-03, Vol.363 (7), p.1810-1834

2021

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Unlocking the Accessibility of Alkyl Radicals from Boronic Acids through Solvent-Assisted Organophotoredox Activation

ACS catalysis, 2021-09, Vol.11 (17), p.10862-10870

2021

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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

Molecules (Basel, Switzerland), 2023-09, Vol.28 (19), p.6755

2023

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

Applied catalysis. B, Environmental, 2018-12, Vol.238, p.198-211

2018

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A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6

International journal of quantum chemistry, 2022-06, Vol.122 (11), p.n/a

2022

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Dogs that Ate Plants: Changes in the Canine Diet During the Late Bronze Age and the First Iron Age in the Northeast Iberian Peninsula

Journal of world prehistory, 2021-03, Vol.34 (1), p.75-119

2021

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

Journal of chemical information and modeling, 2017-04, Vol.57 (4), p.958-976

2017

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Objetos de oro y epicampaniforme en la Cova del Gegant. Relaciones en la costa mediterránea de la Península Ibérica durante la Edad del Bronce

Trabajos de prehistoria, 2017, Vol.74 (1), p.149-167

2017

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Galactokinase deficiency: a treatable cause of bilateral cataracts

BMJ case reports, 2021-06, Vol.14 (6), p.e242227

2021

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On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism (This work is dedicated to the memory of professor Juan Murga Clausell.)

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (31), p.17221-17231

2019

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Cocinando letras: Estrategias de inclusión social desde la estética relacional

AusArt Aldizkaria, 2022-06, Vol.10 (1), p.195-206

Oliva Lozano, Mónica

2022

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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

ACS omega, 2020-09, Vol.5 (35), p.22215-22225

2020

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La Cova de l’Avi (Vallirana, Barcelona) y el inicio del Neolítico final en el Nordeste de la Península Ibérica. Inhumaciones colectivas y nuevas redes de intercambio

Trabajos de prehistoria, 2015-12, Vol.72 (2), p.327-341

2015

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

Physical chemistry chemical physics : PCCP, 2018-10, Vol.20 (40), p.25722-25737

2018

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Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory

Physchem, 2022-09, Vol.2 (3), p.207-223

2022

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How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones

International journal of quantum chemistry, 2019-10, Vol.119 (19), p.n/a

2019

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

Theoretical chemistry accounts, 2017-04, Vol.136 (4), p.1-11, Article 51

2017

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

CrystEngComm, 2018-01, Vol.20 (37), p.5519-5530

2018

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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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (48), p.32358-32374

2015

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Photoredox-catalyzed multicomponent Petasis reaction in batch and continuous flow with alkyl boronic acids

iScience, 2021-10, Vol.24 (10), p.103134-103134, Article 103134

2021

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Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of Formate Dehydrogenase

Chemistry : a European journal, 2010-10, Vol.16 (37), p.11399-11411

2010

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

Journal of computer-aided molecular design, 2018-05, Vol.32 (5), p.607-622

2018

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

The journal of physical chemistry. B, 2011-01, Vol.115 (2), p.333-346

2011

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Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods

The journal of physical chemistry. B, 2008-06, Vol.112 (24), p.7153-7156

2008

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Spin-Crossing in the (Z)‑Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration

Photochemical and Electrochemical Strategies towards Benzylic C−H Functionalization: A Recent Update

Unlocking the Accessibility of Alkyl Radicals from Boronic Acids through Solvent-Assisted Organophotoredox Activation

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

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

A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6

Dogs that Ate Plants: Changes in the Canine Diet During the Late Bronze Age and the First Iron Age in the Northeast Iberian Peninsula

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

Objetos de oro y epicampaniforme en la Cova del Gegant. Relaciones en la costa mediterránea de la Península Ibérica durante la Edad del Bronce

Galactokinase deficiency: a treatable cause of bilateral cataracts

On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism (This work is dedicated to the memory of professor Juan Murga Clausell.)

Cocinando letras: Estrategias de inclusión social desde la estética relacional

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

La Cova de l’Avi (Vallirana, Barcelona) y el inicio del Neolítico final en el Nordeste de la Península Ibérica. Inhumaciones colectivas y nuevas redes de intercambio

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

Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory

How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones

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

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

Photoredox-catalyzed multicomponent Petasis reaction in batch and continuous flow with alkyl boronic acids

Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of Formate Dehydrogenase

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

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

Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods

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