Lista de obras - Tore Brinck - Dominio Público Uruguay

"Adapted Linear Interaction Energy": A Structure-Based LIE Parametrization for Fast Prediction of Protein-Ligand Affinities.

artículo científico publicado en 2012

A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxide

artículo científico publicado en 2006

A theoretical study of the uncatalyzed and BF3-assisted Baeyer-Villiger reactions

artículo científico publicado en 2001

Carbon-carbon bonds by hydrolytic enzymes

artículo científico publicado en 2003

Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics.

artículo científico publicado en 2012

Computational design of a lipase for catalysis of the Diels-Alder reaction

scientific article published on 24 June 2010

Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?

artículo científico publicado en 2004

Control of the ambident reactivity of the nitrite ion.

artículo científico publicado en 2012

Dehydrogenation of methanol on Cu2O(100) and (111).

artículo científico publicado en 2017

Designing a new Diels-Alderase: a combinatorial, semirational approach including dynamic optimization.

artículo científico publicado en 2011

Diastereoselective one-pot tandem synthesis of 3-substituted isoindolinones: a mechanistic investigation.

artículo científico publicado en 2010

Direct epoxidation in Candida antarctica lipase B studied by experiment and theory

artículo científico publicado en 2008

Dual Lewis Acid/Lewis Base Catalyzed Acylcyanation of Aldehydes: A Mechanistic Study.

artículo científico publicado en 2015

Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer

scientific article published on 24 April 2019

Elucidation of the thermochemical properties of triphenyl- or tributyl-substituted Si-, Ge-, and Sn-centered radicals by means of electrochemical approaches and computations

artículo científico publicado en 2005

Envisioning an enzymatic Diels-Alder reaction by in situ acid-base catalyzed diene generation

artículo científico publicado en 2012

Experimental Detection of Trinitramide, N(NO2)3

artículo científico publicado en 2010

Exploring the active-site of a rationally redesigned lipase for catalysis of Michael-type additions.

artículo científico publicado en 2005

Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis

artículo científico publicado en 2017

Generation of soluble oligomeric beta-amyloid species via copper catalyzed oxidation with implications for Alzheimer's disease: a DFT study

artículo científico publicado en 2009

High Incident Photon-to-Current Conversion Efficiency of p-Type Dye-Sensitized Solar Cells Based on NiO and Organic Chromophores

article

In situ investigations of Fe3+ induced complexation of adsorbed Mefp-1 protein film on iron substrate.

artículo científico publicado en 2013

Introduction

Kinetic stability and propellant performance of green energetic materials.

artículo científico publicado en 2010

Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding

artículo científico publicado en 2016

Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach

artículo científico publicado en 2017

Mechanistic insights into the stepwise Diels-Alder reaction of 4,6-dinitrobenzofuroxan

artículo científico publicado en 2011

Molecular dynamics study of zinc binding to cysteines in a peptide mimic of the alcohol dehydrogenase structural zinc site.

artículo científico publicado en 2008

Novel 1,3-dipolar cycloadditions of dinitraminic acid: implications for the chemical stability of ammonium dinitramide

artículo científico publicado en 2008

Novel approach for identifying key residues in enzymatic reactions: proton abstraction in ketosteroid isomerase

artículo científico publicado en 2014

Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy

artículo científico publicado en 2017

On the anomalous decomposition and reactivity of ammonium and potassium dinitramide

artículo científico publicado en 2010

On the formation of hydrogen gas on copper in anoxic water

scientific article published on 01 August 2011

On the method-dependence of transition state asynchronicity in Diels-Alder reactions

artículo científico publicado en 2013

Phosphine-catalyzed disulfide metathesis

artículo científico publicado en 2008

Predicting regioselectivity in nucleophilic aromatic substitution

artículo científico publicado en 2012

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

artículo científico publicado en 2010

Racemase activity of B. cepacia lipase leads to dual-function asymmetric dynamic kinetic resolution of α-aminonitriles

scientific article published on 01 June 2011

Rational design of a lipase to accommodate catalysis of Baeyer-Villiger oxidation with hydrogen peroxide

artículo científico publicado en 2003

Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.

artículo científico publicado en 2013

Rhodanine dyes for dye-sensitized solar cells : spectroscopy, energy levels and photovoltaic performance

artículo científico publicado en 2008

Searching for the thermodynamic limit--a DFT study of the step-wise water oxidation of the bipyramidal Cu7 cluster

artículo científico publicado en 2014

Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition

artículo científico publicado en 2003

Stepwise Diels-Alder: more than just an oddity? A computational mechanistic study

artículo científico publicado en 2012

Supramolecular control in carbohydrate epimerization: discovery of a new anion host-guest system

scientific article published on 28 October 2008

Synergistic activation of the Diels-Alder reaction by an organic catalyst and substituents: a computational study

artículo científico publicado en 2009

Synthesis and Mechanistic Studies of Organic Chromophores with Different Energy Levels for p-Type Dye-Sensitized Solar Cells

The Stability of Arylpentazoles

article

The anomalous solid state decomposition of ammonium dinitramide: a matter of surface polarization

scientific article published on 06 April 2009

The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions

scientific article published on 26 July 2019

The use of the electrostatic potential at the molecular surface in recognition interactions: dibenzo-p-dioxins and related systems

artículo científico publicado en 1990

Theoretical Investigation into Rate-Determining Factors in Electrophilic Aromatic Halogenation.

artículo científico publicado en 2018

Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile

artículo científico publicado en 2003

Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells

artículo científico publicado en 2007

Utilizing the σ-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides

artículo científico publicado en 2013

Validation of a computational model for predicting the site for electrophilic substitution in aromatic systems

artículo científico publicado en 2010

pH-dependent mutarotation of 1-thioaldoses in water. Unexpected behavior of (2s)-D-aldopyranoses

artículo científico publicado en 2010

σ-Holes and σ-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles: introducing regium bonds.

artículo científico publicado en 2018

Lista de obras de Tore Brinck

"Adapted Linear Interaction Energy": A Structure-Based LIE Parametrization for Fast Prediction of Protein-Ligand Affinities.

A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxide

A theoretical study of the uncatalyzed and BF3-assisted Baeyer-Villiger reactions

Carbon-carbon bonds by hydrolytic enzymes

Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics.

Computational design of a lipase for catalysis of the Diels-Alder reaction

Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?

Control of the ambident reactivity of the nitrite ion.

Dehydrogenation of methanol on Cu2O(100) and (111).

Designing a new Diels-Alderase: a combinatorial, semirational approach including dynamic optimization.

Diastereoselective one-pot tandem synthesis of 3-substituted isoindolinones: a mechanistic investigation.

Direct epoxidation in Candida antarctica lipase B studied by experiment and theory

Dual Lewis Acid/Lewis Base Catalyzed Acylcyanation of Aldehydes: A Mechanistic Study.

Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer

Elucidation of the thermochemical properties of triphenyl- or tributyl-substituted Si-, Ge-, and Sn-centered radicals by means of electrochemical approaches and computations

Envisioning an enzymatic Diels-Alder reaction by in situ acid-base catalyzed diene generation

Experimental Detection of Trinitramide, N(NO2)3

Exploring the active-site of a rationally redesigned lipase for catalysis of Michael-type additions.

Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis

Generation of soluble oligomeric beta-amyloid species via copper catalyzed oxidation with implications for Alzheimer's disease: a DFT study

High Incident Photon-to-Current Conversion Efficiency of p-Type Dye-Sensitized Solar Cells Based on NiO and Organic Chromophores

In situ investigations of Fe3+ induced complexation of adsorbed Mefp-1 protein film on iron substrate.

Introduction

Kinetic stability and propellant performance of green energetic materials.

Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding

Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach

Mechanistic insights into the stepwise Diels-Alder reaction of 4,6-dinitrobenzofuroxan

Molecular dynamics study of zinc binding to cysteines in a peptide mimic of the alcohol dehydrogenase structural zinc site.

Novel 1,3-dipolar cycloadditions of dinitraminic acid: implications for the chemical stability of ammonium dinitramide

Novel approach for identifying key residues in enzymatic reactions: proton abstraction in ketosteroid isomerase

Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy

On the anomalous decomposition and reactivity of ammonium and potassium dinitramide

On the formation of hydrogen gas on copper in anoxic water

On the method-dependence of transition state asynchronicity in Diels-Alder reactions

Phosphine-catalyzed disulfide metathesis

Predicting regioselectivity in nucleophilic aromatic substitution

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Racemase activity of B. cepacia lipase leads to dual-function asymmetric dynamic kinetic resolution of α-aminonitriles

Rational design of a lipase to accommodate catalysis of Baeyer-Villiger oxidation with hydrogen peroxide

Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.

Rhodanine dyes for dye-sensitized solar cells : spectroscopy, energy levels and photovoltaic performance

Searching for the thermodynamic limit--a DFT study of the step-wise water oxidation of the bipyramidal Cu7 cluster

Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition

Stepwise Diels-Alder: more than just an oddity? A computational mechanistic study

Supramolecular control in carbohydrate epimerization: discovery of a new anion host-guest system

Synergistic activation of the Diels-Alder reaction by an organic catalyst and substituents: a computational study

Synthesis and Mechanistic Studies of Organic Chromophores with Different Energy Levels for p-Type Dye-Sensitized Solar Cells

The Stability of Arylpentazoles

The anomalous solid state decomposition of ammonium dinitramide: a matter of surface polarization

The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions

The use of the electrostatic potential at the molecular surface in recognition interactions: dibenzo-p-dioxins and related systems

Theoretical Investigation into Rate-Determining Factors in Electrophilic Aromatic Halogenation.

Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile

Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells

Utilizing the σ-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides

Validation of a computational model for predicting the site for electrophilic substitution in aromatic systems

pH-dependent mutarotation of 1-thioaldoses in water. Unexpected behavior of (2s)-D-aldopyranoses

σ-Holes and σ-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles: introducing regium bonds.