Lista de obras - Ricardo A. Mata - Dominio Público Uruguay

A First-Principles-Based Potential for the Description of Alkaline Earth Metals

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

artículo científico publicado en 2020

A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water

artículo científico publicado en 2009

A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion

A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions

artículo científico publicado en 2019

A high-throughput computational approach to UV-Vis spectra in protein mutants

artículo científico publicado en 2019

A push-and-pull model for allosteric anion binding in cage complexes

artículo científico publicado en 2012

A quantum-mechanical study of the reaction mechanism of sulfite oxidase

scientific article published on 24 June 2014

All That Binds Is Not Gold-The Relative Weight of Aurophilic Interactions in Complex Formation

scientific article published on 22 August 2018

An incremental correlation approach to excited state energies based on natural transition/localized orbitals

artículo científico publicado en 2011

Application of Local Second-Order Møller-Plesset Perturbation Theory to the Study of Structures in Solution

artículo científico publicado en 2012

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes.

artículo científico publicado en 2010

Assessment of the Environmental Impact of Yeast Waste Application to Soil: An Integrated Approach

Atomdroid: a computational chemistry tool for mobile platforms

artículo científico publicado en 2012

Back Cover: A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion (Angew. Chem. Int. Ed. 52/2011)

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

artículo científico publicado en 2017

Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol

artículo científico publicado en 2015

Calculation of smooth potential energy surfaces using local electron correlation methods

artículo científico publicado en 2006

Characterization of a multicomponent lithium lithiate from a combined x-ray diffraction, NMR spectroscopy, and computational approach

artículo científico publicado en 2014

Charakterisierung eines Mehrkomponenten-Lithiumlithats durch eine Kombination von Röntgenstrukturanalyse, NMR-Spektroskopie und theoretischen Studien

Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: harmonic constraints for methanol dimer

artículo científico publicado en 2014

Comparative calculations for the A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au) at levels up to CCSD(T)

Computation of induced dipoles in molecular mechanics simulations using graphics processors.

artículo científico publicado en 2012

Correlation regions within a localized molecular orbital approach

artículo científico publicado en 2008

Coupled-cluster interaction energies for 200-atom host-guest systems

artículo científico publicado en 2014

Das letzte Alkan mit gestreckter Grundzustandskonformation

article

Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction

artículo científico publicado en 2017

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

artículo científico publicado en 2011

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

artículo científico publicado en 2009

Effects of metal coordination on the π-system of the 2,5-bis-{(pyrrolidino)-methyl}-pyrrole pincer ligand

artículo científico publicado en 2013

Ein kleiner Klavierstuhl-Komplex, geformt durch starke intermolekulare Wechselwirkungen

Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach.

artículo científico publicado en 2009

Electrophilic Cyanative Alkenylation of Arenes

scientific article published on 20 May 2020

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies

artículo científico publicado en 2014

Functional model for the [Fe] hydrogenase inspired by the frustrated Lewis pair concept

artículo científico publicado en 2014

Helium nanodroplet study of the hydrogen-bonded OH vibrations in HCl-H₂O clusters.

artículo científico publicado en 2014

Heteroaromaticity approached by charge density investigations and electronic structure calculations

artículo científico publicado en 2013

High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation.

artículo científico publicado en 2017

High-accuracy computation of reaction barriers in enzymes

artículo científico publicado en 2006

Highly selective and sensitive fluorescence detection of Zn(2+) and Cd(2+) ions by using an acridine sensor.

artículo científico publicado en 2016

Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems

artículo científico publicado en 2018

Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage

artículo científico publicado en 2017

Internal dynamics and guest binding of a sterically overcrowded host

artículo científico publicado en 2016

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction.

artículo científico publicado en 2013

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

artículo científico publicado en 2019

Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation

artículo científico publicado en 2017

Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites

artículo científico publicado en 2014

Local correlation methods with a natural localized molecular orbital basis

Low-barrier hydrogen bonds in enzyme cooperativity

scientific article published on 18 September 2019

Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation

artículo científico publicado en 2017

Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds**

artículo científico publicado en 2023

Monomeric Sn(ii) and Ge(ii) hydrides supported by a tridentate pincer-based ligand

artículo científico publicado en 2012

Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

artículo científico publicado en 2024

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

artículo científico publicado en 2017

Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides

artículo científico publicado en 2017

Preorganized anion traps for exploiting anion-π interactions: an experimental and computational study

artículo científico publicado en 2013

Preparation of RSn(I)–Sn(I)R with Two Unsymmetrically Coordinated Sn(I) Atoms and Subsequent Gentle Activation of P4

artículo científico publicado en 2011

QM/MM study of the reaction mechanism of sulfite oxidase.

artículo científico publicado en 2018

Reaction of N-heterocyclic silylenes with thioketone: formation of silicon-sulfur three (Si-C-S)- and five (Si-C-C-C-S)-membered ring systems

artículo científico publicado en 2013

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

artículo científico publicado en 2010

Relative anion binding affinity in a series of interpenetrated coordination cages.

artículo científico publicado en 2013

Rücktitelbild: A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion (Angew. Chem. 52/2011)

Schichtstruktur von [Na(NH3)4][Indenid] mit quadratisch-planarem Na(NH3)4+-Kation

article

Setting up the HyDRA blind challenge for the microhydration of organic molecules ⬇️

artículo científico publicado en 2022

Soft hydrogen bonds to alkenes: the methanol-ethene prototype under experimental and theoretical scrutiny

artículo científico publicado en 2015

Solution Structures of Hauser Base (i)Pr2NMgCl and Turbo-Hauser Base (i)Pr2NMgCl·LiCl in THF and the Influence of LiCl on the Schlenk-Equilibrium

artículo científico publicado en 2016

Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

scientific article published on 01 March 2019

Strong intermolecular interactions shaping a small piano-stool complex

artículo científico publicado en 2013

Structural diversity in sodium doped water trimers

artículo científico publicado en 2012

Study of ligand effects in aurophilic interactions using local correlation methods

artículo científico publicado en 2013

Study of specific ion-amino acid interactions through the use of local correlation methods

scientific article published on 24 May 2012

Synthesis and structural characterization of homochiral homo-oligomers of parent cis- and trans-furanoid-β-amino acids

artículo científico publicado en 2011

Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters

artículo científico publicado en 2017

The Layered Structure of [Na(NH3)4][Indenide] Containing a Square-Planar Na(NH3)4+Cation

artículo científico publicado en 2012

The accuracy of local MP2 methods for conformational energies

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

artículo científico publicado en 2023

The first microsolvation step for furans: New experiments and benchmarking strategies

artículo científico publicado en 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

artículo científico publicado en 2018

The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design

artículo científico publicado en 2016

The last globally stable extended alkane

artículo científico publicado en 2012

The phenyl vinyl ether-methanol complex: a model system for quantum chemistry benchmarking

artículo científico publicado en 2018

Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase

artículo científico publicado en 2017

Time-Resolved Spectroscopy of Photoinduced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

artículo científico publicado en 2020

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

artículo científico publicado en 2008

Visualizing dispersion interactions through the use of local orbital spaces

artículo científico publicado en 2016

Lista de obras de Ricardo A. Mata

A First-Principles-Based Potential for the Description of Alkaline Earth Metals

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water

A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion

A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion

A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions

A high-throughput computational approach to UV-Vis spectra in protein mutants

A push-and-pull model for allosteric anion binding in cage complexes

A quantum-mechanical study of the reaction mechanism of sulfite oxidase

All That Binds Is Not Gold-The Relative Weight of Aurophilic Interactions in Complex Formation

An incremental correlation approach to excited state energies based on natural transition/localized orbitals

Application of Local Second-Order Møller-Plesset Perturbation Theory to the Study of Structures in Solution

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes.

Assessment of the Environmental Impact of Yeast Waste Application to Soil: An Integrated Approach

Atomdroid: a computational chemistry tool for mobile platforms

Back Cover: A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion (Angew. Chem. Int. Ed. 52/2011)

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol

Calculation of smooth potential energy surfaces using local electron correlation methods

Characterization of a multicomponent lithium lithiate from a combined x-ray diffraction, NMR spectroscopy, and computational approach

Charakterisierung eines Mehrkomponenten-Lithiumlithats durch eine Kombination von Röntgenstrukturanalyse, NMR-Spektroskopie und theoretischen Studien

Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: harmonic constraints for methanol dimer

Comparative calculations for the A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au) at levels up to CCSD(T)

Computation of induced dipoles in molecular mechanics simulations using graphics processors.

Correlation regions within a localized molecular orbital approach

Coupled-cluster interaction energies for 200-atom host-guest systems

Das letzte Alkan mit gestreckter Grundzustandskonformation

Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

Effects of metal coordination on the π-system of the 2,5-bis-{(pyrrolidino)-methyl}-pyrrole pincer ligand

Ein kleiner Klavierstuhl-Komplex, geformt durch starke intermolekulare Wechselwirkungen

Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach.

Electrophilic Cyanative Alkenylation of Arenes

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies

Functional model for the [Fe] hydrogenase inspired by the frustrated Lewis pair concept

Helium nanodroplet study of the hydrogen-bonded OH vibrations in HCl-H₂O clusters.

Heteroaromaticity approached by charge density investigations and electronic structure calculations

High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation.

High-accuracy computation of reaction barriers in enzymes

Highly selective and sensitive fluorescence detection of Zn(2+) and Cd(2+) ions by using an acridine sensor.

Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems

Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage

Internal dynamics and guest binding of a sterically overcrowded host

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction.

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation

Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites

Local correlation methods with a natural localized molecular orbital basis

Low-barrier hydrogen bonds in enzyme cooperativity

Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation

Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds**

Monomeric Sn(ii) and Ge(ii) hydrides supported by a tridentate pincer-based ligand

Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides

Preorganized anion traps for exploiting anion-π interactions: an experimental and computational study

Preparation of RSn(I)–Sn(I)R with Two Unsymmetrically Coordinated Sn(I) Atoms and Subsequent Gentle Activation of P4

QM/MM study of the reaction mechanism of sulfite oxidase.

Reaction of N-heterocyclic silylenes with thioketone: formation of silicon-sulfur three (Si-C-S)- and five (Si-C-C-C-S)-membered ring systems

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

Relative anion binding affinity in a series of interpenetrated coordination cages.

Rücktitelbild: A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion (Angew. Chem. 52/2011)

Schichtstruktur von [Na(NH3)4][Indenid] mit quadratisch-planarem Na(NH3)4+-Kation

Setting up the HyDRA blind challenge for the microhydration of organic molecules ⬇️

Soft hydrogen bonds to alkenes: the methanol-ethene prototype under experimental and theoretical scrutiny

Solution Structures of Hauser Base (i)Pr2NMgCl and Turbo-Hauser Base (i)Pr2NMgCl·LiCl in THF and the Influence of LiCl on the Schlenk-Equilibrium

Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

Strong intermolecular interactions shaping a small piano-stool complex

Structural diversity in sodium doped water trimers

Study of ligand effects in aurophilic interactions using local correlation methods

Study of specific ion-amino acid interactions through the use of local correlation methods

Synthesis and structural characterization of homochiral homo-oligomers of parent cis- and trans-furanoid-β-amino acids

Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters

The Layered Structure of [Na(NH3)4][Indenide] Containing a Square-Planar Na(NH3)4+Cation

The accuracy of local MP2 methods for conformational energies

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

The first microsolvation step for furans: New experiments and benchmarking strategies