Lista de obras -

AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search

artículo científico publicado en 2015

Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can.

artículo científico publicado en 2018

Ambient methane functionalization initiated by electrochemical oxidation of a vanadium (V)-oxo dimer

scientific article published on 23 July 2020

Arachno, nido, and closo aromatic isomers of the Li6B6H6 molecule

artículo científico publicado en 2004

Artificial Photosynthesis on TiO2-Passivated InP Nanopillars

artículo científico publicado en 2015

Assessing the Bonding Properties of Individual Molecular Orbitals.

artículo científico publicado en 2015

B13+ : a photodriven molecular Wankel engine.

artículo científico publicado en 2012

Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al2O3.

artículo científico publicado en 2017

Building Structures Atom by Atom via Electron Beam Manipulation

artículo científico publicado en 2018

Building Structures Atom by Atom via Electron Beam Manipulation

scientific article published on 01 February 2019

CO2 Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters

artículo científico publicado en 2020

Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination

artículo científico publicado en 2008

Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization

scientific article published on 05 March 2019

Computational Design of Clusters for Catalysis

artículo científico publicado en 2018

Computational treatment of metalloproteins

artículo científico

Conservative tryptophan mutants of the protein tyrosine phosphatase YopH exhibit impaired WPD-loop function and crystallize with divanadate esters in their active sites

artículo científico publicado en 2015

Correction to "Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3"

artículo científico publicado en 2018

Correction to Artificial Photosynthesis on TiO2-Passivated InP Nanopillars

artículo científico publicado en 2015

Correction to Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density

artículo científico publicado en 2021

Correction to Oxygen Vacancies of Anatase 101: Extreme Sensitivity to the Density Functional Theory Method

scientific article published on 28 June 2016

Cu,Zn-superoxide dismutase without Zn is folded but catalytically inactive

artículo científico publicado en 2014

Cu3C4-: a new sandwich molecule with two revolving C2(2-) units

artículo científico publicado en 2005

Development of New Deoxycytidine Kinase Inhibitors and Noninvasive in Vivo Evaluation Using Positron Emission Tomography

artículo científico publicado en 2013

Dodecaborane-Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobility in a Doped Conjugated Polymer

scientific article published on 23 January 2019

Double σ-Aromaticity in a Surface-Deposited Cluster: Pd4 on TiO2 (110).

artículo científico publicado en 2012

Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane

artículo científico publicado en 2018

Dynamical Bonding Driving Mixed Valency in a Metal Boride

scientific article published on 22 March 2020

Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis

scientific article published on 17 January 2019

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

artículo científico publicado en 2016

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

scientific article published on 24 January 2020

Erratum: "The PtAl(-) and PtAl2 (-) anions: Theoretical and photoelectron spectroscopic characterization" [J. Chem. Phys. 140, 164316 (2014)].

artículo científico publicado en 2015

Fjord-edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution

artículo científico publicado en 2020

Flattening the b(6)h(6)(2-) octahedron Ab initio prediction of a new family of planar all-boron aromatic molecules

artículo científico publicado en 2003

Hepta- and octacoordinate boron in molecular wheels of eight- and nine-atom boron clusters: observation and confirmation

artículo científico publicado en 2003

Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis

artículo científico publicado en 2016

How metal substitution affects the enzymatic activity of catechol-o-methyltransferase

artículo científico publicado en 2012

Hybrid dynamics simulation engine for metalloproteins

artículo científico publicado en 2012

In situ spacecraft observations of a structured electron diffusion region during magnetopause reconnection

artículo científico publicado en 2019

Installation of internal electric fields by non-redox active cations in transition metal complexes

artículo científico publicado en 2019

Lithium cluster anions: photoelectron spectroscopy and ab initio calculations

artículo científico publicado en 2011

Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3.

artículo científico publicado en 2018

Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density

artículo científico publicado en 2021

Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway ⬇️

artículo científico publicado el 13 de mayo de 2013

Metavanadate at the active site of the phosphatase VHZ

artículo científico publicado en 2012

Molecular wheel B8(2-) as a new inorganic ligand. photoelectron spectroscopy and ab initio characterization of LiB8(-)

artículo científico publicado en 2004

Mysteries of metals in metalloenzymes

artículo científico

Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures

article by Paul J. Robinson et al published 16 November 2017 in Chemistry of Materials

On the mechanism and rate of spontaneous decomposition of amino acids ⬇️

artículo científico publicado el 31 de octubre de 2011

On the structure and chemical bonding of Si6(2-) and Si6(2-) in NaSi6(-) upon Na+ coordination

artículo científico publicado en 2006

Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination

artículo científico publicado en 2009

Photoelectron spectroscopic and computational study of the PtMgH3,5(-) cluster anions

artículo científico publicado en 2016

Photoelectron spectroscopic and theoretical study of the [HPd(η(2)-H2)](-) cluster anion

artículo científico publicado en 2015

Photoelectron spectroscopy and ab initio study of the doubly antiaromatic B(6) (2-) dianion in the LiB(6) (-) cluster

artículo científico publicado en 2005

Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions

artículo científico publicado en 2019

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion ⬇️

artículo científico publicado el 1 de noviembre de 2007

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity.

artículo científico publicado en 2017

Predictive methods for computational metalloenzyme redesign - a test case with carboxypeptidase A.

artículo científico publicado en 2016

Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

artículo científico publicado en 2019

PtZnH5(-), A σ-Aromatic Cluster

artículo científico publicado en 2014

Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density.

artículo científico publicado en 2017

Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling

scientific article published on 06 April 2020

Recognition of platinum-DNA adducts by HMGB1a

artículo científico publicado en 2012

Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2

artículo científico publicado en 2019

Rigid substructure search

artículo científico publicado en 2011

Search for the Lin(0/+1/-1) (n = 5-7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters

artículo científico publicado en 2005

SmB6- Cluster Anion: Covalency Involving f Orbitals

artículo científico publicado en 2017

Sn-modification of Pt7/alumina model catalysts: Suppression of carbon deposition and enhanced thermal stability

artículo científico publicado en 2020

Structure of the Na(x)Cl(x+1) (-) (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy

artículo científico publicado en 2004

Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces ⬇️

artículo científico publicado el 7 de noviembre de 2011

Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.

artículo científico publicado en 2014

Surface chemical trapping of optical cycling centers

artículo científico publicado en 2020

The PtAl(-) and PtAl2(-) anions: theoretical and photoelectron spectroscopic characterization

artículo científico publicado en 2014

The Role of the Flexible L43-S54 Protein Loop in the CcrA Metallo-β-lactamase in Binding Structurally Dissimilar β-Lactam Antibiotics.

artículo científico publicado en 2012

Titr-DMD—A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

artículo científico publicado en 2021

Towards a Single Chemical Model for Understanding Lanthanide Hexaborides

scientific article published on 04 October 2020

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

artículo científico publicado en 2020

Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding

scientific article published on 17 May 2019

Visible-Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants.

artículo científico publicado en 2016

Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane

artículo científico publicado en 2020

Why urea eliminates ammonia rather than hydrolyzes in aqueous solution

artículo científico publicado en 2007

Why urease is a di-nickel enzyme whereas the CcrA β-lactamase is a di-zinc enzyme

artículo científico publicado en 2012

σ-Aromaticity in polyhydride complexes of Ru, Ir, Os, and Pt.

artículo científico publicado en 2015

Lista de obras de

AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search

Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can.

Ambient methane functionalization initiated by electrochemical oxidation of a vanadium (V)-oxo dimer

Arachno, nido, and closo aromatic isomers of the Li6B6H6 molecule

Artificial Photosynthesis on TiO2-Passivated InP Nanopillars

Assessing the Bonding Properties of Individual Molecular Orbitals.

B13+ : a photodriven molecular Wankel engine.

Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al2O3.

Building Structures Atom by Atom via Electron Beam Manipulation

Building Structures Atom by Atom via Electron Beam Manipulation

CO2 Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters

Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination

Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization

Computational Design of Clusters for Catalysis

Computational treatment of metalloproteins

Conservative tryptophan mutants of the protein tyrosine phosphatase YopH exhibit impaired WPD-loop function and crystallize with divanadate esters in their active sites

Correction to "Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3"

Correction to Artificial Photosynthesis on TiO2-Passivated InP Nanopillars

Correction to Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density

Correction to Oxygen Vacancies of Anatase 101: Extreme Sensitivity to the Density Functional Theory Method

Cu,Zn-superoxide dismutase without Zn is folded but catalytically inactive

Cu3C4-: a new sandwich molecule with two revolving C2(2-) units

Development of New Deoxycytidine Kinase Inhibitors and Noninvasive in Vivo Evaluation Using Positron Emission Tomography

Dodecaborane-Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobility in a Doped Conjugated Polymer

Double σ-Aromaticity in a Surface-Deposited Cluster: Pd4 on TiO2 (110).

Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane

Dynamical Bonding Driving Mixed Valency in a Metal Boride

Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

Erratum: "The PtAl(-) and PtAl2 (-) anions: Theoretical and photoelectron spectroscopic characterization" [J. Chem. Phys. 140, 164316 (2014)].

Fjord-edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution

Flattening the b(6)h(6)(2-) octahedron Ab initio prediction of a new family of planar all-boron aromatic molecules

Hepta- and octacoordinate boron in molecular wheels of eight- and nine-atom boron clusters: observation and confirmation

Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis

How metal substitution affects the enzymatic activity of catechol-o-methyltransferase

Hybrid dynamics simulation engine for metalloproteins

In situ spacecraft observations of a structured electron diffusion region during magnetopause reconnection

Installation of internal electric fields by non-redox active cations in transition metal complexes

Lithium cluster anions: photoelectron spectroscopy and ab initio calculations

Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3.

Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density

Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway ⬇️

Metavanadate at the active site of the phosphatase VHZ

Molecular wheel B8(2-) as a new inorganic ligand. photoelectron spectroscopy and ab initio characterization of LiB8(-)

Mysteries of metals in metalloenzymes

Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures

On the mechanism and rate of spontaneous decomposition of amino acids ⬇️

On the structure and chemical bonding of Si6(2-) and Si6(2-) in NaSi6(-) upon Na+ coordination

Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination

Photoelectron spectroscopic and computational study of the PtMgH3,5(-) cluster anions

Photoelectron spectroscopic and theoretical study of the [HPd(η(2)-H2)](-) cluster anion

Photoelectron spectroscopy and ab initio study of the doubly antiaromatic B(6) (2-) dianion in the LiB(6) (-) cluster

Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion ⬇️

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity.

Predictive methods for computational metalloenzyme redesign - a test case with carboxypeptidase A.

Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

PtZnH5(-), A σ-Aromatic Cluster

Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density.

Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling

Recognition of platinum-DNA adducts by HMGB1a

Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2

Rigid substructure search

Search for the Lin(0/+1/-1) (n = 5-7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters

SmB6- Cluster Anion: Covalency Involving f Orbitals

Sn-modification of Pt7/alumina model catalysts: Suppression of carbon deposition and enhanced thermal stability

Structure of the Na(x)Cl(x+1) (-) (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy

Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces ⬇️

Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.

Surface chemical trapping of optical cycling centers

The PtAl(-) and PtAl2(-) anions: theoretical and photoelectron spectroscopic characterization

The Role of the Flexible L43-S54 Protein Loop in the CcrA Metallo-β-lactamase in Binding Structurally Dissimilar β-Lactam Antibiotics.

Titr-DMD—A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

Towards a Single Chemical Model for Understanding Lanthanide Hexaborides

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding

Visible-Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants.

Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane