Lista de obras -

A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones

scientific article published on 01 July 2019

A potential with low point charges for pure siliceous zeolites

artículo científico publicado en 2015

Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based <i>Ab Initio</i> Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution

artículo científico publicado en 2021

Aggregation-induced chemical reactions: acid dissociation in growing water clusters

artículo científico publicado en 2011

Ammonia-borane dehydrogenation by means of an unexpected pentacoordinate boron species: insights from density functional and molecular dynamics studies.

artículo científico publicado en 2013

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.

artículo científico publicado en 2016

Can the Absence of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol Disprove Outer Sphere Hydroxypalladation?

scientific article published on 30 April 2015

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

artículo científico

Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface

artículo científico publicado en 2010

Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.

artículo científico publicado en 2012

Deacylation Mechanism and Kinetics of Acyl-Enzyme Complex of Class C β-Lactamase and Cephalothin.

artículo científico publicado en 2016

Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions

artículo científico publicado en 2018

Enhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutions

artículo científico publicado en 2012

Excited state relaxation dynamics of model green fluorescent protein chromophore analogs: evidence for cis-trans isomerism.

artículo científico publicado en 2011

Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing

artículo científico publicado en 2022

High proton conductivity by a metal-organic framework incorporating Zn8O clusters with aligned imidazolium groups decorating the channels

artículo científico publicado en 2012

Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent.

artículo científico publicado en 2017

Hydroxypalladation precedes the rate-determining step in the Wacker oxidation of ethene

artículo científico publicado en 2013

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals

artículo científico publicado en 2022

Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media.

artículo científico publicado en 2008

Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer.

artículo científico publicado en 2016

Interaction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principles

scientific article published on 21 April 2015

Ligand Exchanges and Hydroxypalladation Reactions of the Wacker Process in Aqueous Solution at High Cl− Concentration ⬇️

artículo científico publicado el 18 de febrero de 2011

Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin

scientific article published on 01 February 2010

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes

artículo científico publicado en 2008

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes

artículo científico publicado en 2021

Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study.

artículo científico publicado en 2018

Mechanism of acyl-enzyme complex formation from the Henry-Michaelis complex of class C β-lactamases with β-lactam antibiotics.

artículo científico publicado en 2013

Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights

artículo científico publicado en 2011

Molecular dynamics implementation in MSINDO: study of silicon clusters

artículo científico publicado en 2004

Molecular dynamics investigation of oxygen vacancy diffusion in rutile

scientific article published on 01 June 2005

Molecular dynamics study of the thermal entropy in mixed zinc chalcogenides

artículo científico publicado en 2006

Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfation

artículo científico publicado en 2018

Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides.

artículo científico publicado en 2011

Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation.

artículo científico publicado en 2008

Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis.

artículo científico publicado en 2009

Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations

scientific article published on 01 September 2010

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

artículo científico publicado en 2016

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

artículo científico publicado en 2017

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

artículo científico publicado en 2019

The iron–sulfur core in Rieske proteins is not symmetric

scientific article published on 24 August 2014

Thermodynamic and kinetic stabilities of active site protonation states of class C β-lactamase

scientific article published on 18 April 2012

Toward an understanding of the formation of vanadia-titania catalysts.

artículo científico publicado en 2005

Twist does a twist to the reactivity: stoichiometric and catalytic oxidations with twisted tetramethyl-IBX

scientific article published on 08 November 2011

Unearthing the mechanism of prebiotic nitrile bond reduction in hydrogen cyanide through a curious association of two molecular radical anions

artículo científico publicado en 2014

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms ⬇️

artículo científico publicado el 26 de abril de 2011

Lista de obras de

A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones

A potential with low point charges for pure siliceous zeolites

Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based <i>Ab Initio</i> Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution

Aggregation-induced chemical reactions: acid dissociation in growing water clusters

Ammonia-borane dehydrogenation by means of an unexpected pentacoordinate boron species: insights from density functional and molecular dynamics studies.

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.

Can the Absence of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol Disprove Outer Sphere Hydroxypalladation?

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface

Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.

Deacylation Mechanism and Kinetics of Acyl-Enzyme Complex of Class C β-Lactamase and Cephalothin.

Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions

Enhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutions

Excited state relaxation dynamics of model green fluorescent protein chromophore analogs: evidence for cis-trans isomerism.

Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing

High proton conductivity by a metal-organic framework incorporating Zn8O clusters with aligned imidazolium groups decorating the channels

Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent.

Hydroxypalladation precedes the rate-determining step in the Wacker oxidation of ethene

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals

Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media.

Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer.

Interaction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principles

Ligand Exchanges and Hydroxypalladation Reactions of the Wacker Process in Aqueous Solution at High Cl− Concentration ⬇️

Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes

Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study.

Mechanism of acyl-enzyme complex formation from the Henry-Michaelis complex of class C β-lactamases with β-lactam antibiotics.

Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights

Molecular dynamics implementation in MSINDO: study of silicon clusters

Molecular dynamics investigation of oxygen vacancy diffusion in rutile

Molecular dynamics study of the thermal entropy in mixed zinc chalcogenides

Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfation

Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides.

Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation.

Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis.

Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

The iron–sulfur core in Rieske proteins is not symmetric

Thermodynamic and kinetic stabilities of active site protonation states of class C β-lactamase

Toward an understanding of the formation of vanadia-titania catalysts.

Twist does a twist to the reactivity: stoichiometric and catalytic oxidations with twisted tetramethyl-IBX

Unearthing the mechanism of prebiotic nitrile bond reduction in hydrogen cyanide through a curious association of two molecular radical anions

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms ⬇️