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List of works by Tore Brinck

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

scientific article published on 27 December 2012

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

scientific article published on 08 August 2006

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

scientific article published in February 2001

Carbon-carbon bonds by hydrolytic enzymes

scientific article published in January 2003

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

scientific article published on 16 September 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?

scientific article published in April 2004

Control of the ambident reactivity of the nitrite ion.

scientific article published on 5 December 2012

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

scientific article published in June 2017

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

scientific article

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

scientific article published on September 2010

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

scientific article published in October 2008

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

scientific article

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

scientific article

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

scientific article published on 01 May 2012

Experimental Detection of Trinitramide, N(NO2)3

scientific article published on 23 December 2010

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

scientific article published in February 2005

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

scientific article

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

scientific article published on 20 November 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.

scientific article published on 20 May 2013

Introduction

Kinetic stability and propellant performance of green energetic materials.

scientific article published in June 2010

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

scientific article published on 12 December 2016

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

scientific article published on 18 December 2017

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

scientific article published on 29 November 2011

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

scientific article

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

scientific article published on 16 February 2008

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

scientific article

Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy

scientific article published on 14 February 2017

On the anomalous decomposition and reactivity of ammonium and potassium dinitramide

scientific article published on 01 March 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

scientific article published in April 2013

Phosphine-catalyzed disulfide metathesis

scientific article published on 13 November 2008

Predicting regioselectivity in nucleophilic aromatic substitution

scientific article published on 12 March 2012

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

scientific article published on 2 April 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

scientific article published on 17 April 2003

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

scientific article published in April 2013

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

scientific article

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

scientific article published in February 2014

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

scientific article published on 21 February 2003

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

scientific article published on 19 July 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

scientific article published on 23 February 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

scientific article published in June 1990

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

scientific article published on 5 March 2018

Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile

scientific article published in February 2003

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

scientific article published on 3 November 2007

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

scientific article published on 23 April 2013

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

scientific article published in July 2010

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

scientific article published on September 2010

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

scientific article published on 10 January 2018

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