Publications Tore Brinck

The latest publications available at KTH Publication Data Base DiVA

[1]
T. Brinck and A. Nyberg Borrfors, "Electrostatics and polarization determine the strength of the halogen bond : a red card for charge transfer," JOURNAL OF MOLECULAR MODELING, vol. 25, no. 5, 2019.
[2]
J. Halldin Stenlid, A. J. Johansson and T. Brinck, "The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 31, pp. 17001-17009, 2019.
[3]
T. Brinck and J. H. Stenlid, "The Molecular Surface Property Approach : A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science," ADVANCED THEORY AND SIMULATIONS, vol. 2, no. 1, 2019.
[4]
H. Tissot et al., "The Surface Structure of Cu2O(100) : Nature of Defects," The Journal of Physical Chemistry C, vol. 123, no. 13, pp. 7696-7704, 2019.
[5]
M. Liljenberg, J. Halldin Stenlid and T. Brinck, "Mechanism and regioselectivity of electrophilic aromatic nitration in solution : the validity of the transition state approach," Journal of Molecular Modeling, vol. 24, no. 1, 2018.
[6]
J. Halldin Stenlid, A. J. Johansson and T. Brinck, "sigma-Holes and sigma-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles : introducing regium bonds," Physical Chemistry, Chemical Physics - PCCP, vol. 20, no. 4, pp. 2676-2692, 2018.
[7]
M. Liljenberg, J. Halldin Stenlid and T. Brinck, "Theoretical Investigation into Rate-Determining Factors in Electrophilic Aromatic Halogenation," Journal of Physical Chemistry A, vol. 122, no. 12, pp. 3270-3279, 2018.
[8]
J. Halldin Stenlid et al., "Atomic-scale modelling of copper corrosion in anoxic and sulphide containing water," in EUROCORR 2017 - The Annual Congress of the European Federation of Corrosion, 20th International Corrosion Congress and Process Safety Congress 2017, 2017.
[9]
J. Halldin Stenlid et al., "Computational Analysis of the Early Stage of Cuprous Oxide Sulphidation : A Top-Down Process," Corrosion Engineering, Science and Technology, vol. 52, no. S1, pp. 50-53, 2017.
[10]
Z. Besharat et al., "Dehydrogenation of methanol on Cu2O(100) and (111)," Journal of Chemical Physics, vol. 146, no. 24, 2017.
[12]
M. Soldemo et al., "Interaction of Sulfur Dioxide and Near-Ambient Pressures of Water Vapor with Cuprous Oxide Surfaces," The Journal of Physical Chemistry C, vol. 121, no. 43, pp. 24011-24024, 2017.
[13]
J. H. Stenlid, A. J. Johansson and T. Brinck, "Local Lewis Acidity of (TiO2)(n) (n=7-10) Nanoparticles Characterized by DFT-Based Descriptors : Tools for Catalyst Design," The Journal of Physical Chemistry C, vol. 121, no. 49, pp. 27483-27492, 2017.
[15]
J. H. Stenlid and T. Brinck, "Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy," Journal of Organic Chemistry, vol. 82, no. 6, pp. 3072-3083, 2017.
[16]
[17]
J. Halldin Stenlid, A. J. Johansson and T. Brinck, "σ-Holes on Transition Metal Nanoclusters and Their Influence on the Local Lewis Acidity," Crystals, vol. 7, 2017.
[18]
J. Halldin Stenlid et al., "Aqueous Solvation and Surface Oxidation of the Cu7 Nanoparticle : Insights from Theoretical Modeling," The Journal of Physical Chemistry C, vol. 120, no. 3, pp. 1977-1988, 2016.
[19]
A. Laurell Nash et al., "Dual Lewis Acid/Lewis Base Catalyzed Acylcyanation of Aldehydes : A Mechanistic Study," Chemistry - A European Journal, vol. 22, no. 11, pp. 3821-3829, 2016.
[21]
T. Brinck, P. Carlqvist and J. Halldin Stenlid, "Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding," JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, no. 50, pp. 10023-10032, 2016.
[22]
J. Halldin Stenlid et al., "Reactivity at the Cu2O(100):Cu-H2O interface : a combined DFT and PES study," Physical Chemistry, Chemical Physics - PCCP, vol. 18, no. 44, pp. 30570-30584, 2016.
[23]
A. B. Fidalgo et al., "Surface Reactions of H2O2, H-2, and O-2 in Aqueous Systems Containing ZrO2," The Journal of Physical Chemistry C, vol. 120, no. 3, pp. 1609-1614, 2016.
[24]
M. Soldemo et al., "The Surface Structure of Cu2O(100)," The Journal of Physical Chemistry C, vol. 120, no. 8, pp. 4373-4381, 2016.
[25]
C. M. Lousada, T. Brinck and M. Jonsson, "Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces," Computational and Theoretical Chemistry, vol. 1070, pp. 108-116, 2015.
[26]
"Green Energetic Materials," , Wiley Blackwell, 2014.
[27]
M. Rahm and T. Brinck, "Green Propellants Based on Dinitramide Salts : Mastering Stability and Chemical Compatibility Issues," in Green Energetic Materials, : Wiley-Blackwell, 2014, pp. 179-204.
[28]
T. Brinck, "Introduction to Green Energetic Materials," in Green Energetic Materials, : Wiley-Blackwell, 2014, pp. 1-14.
[29]
M. Ito and T. Brinck, "Novel Approach for Identifying Key Residues in Enzymatic Reactions : Proton Abstraction in Ketosterbid Isomerase," Journal of Physical Chemistry B, vol. 118, no. 46, pp. 13050-13058, 2014.
[30]
T. Brinck, "Preface," in Green Energetic Materials, : Wiley-Blackwell, 2014, pp. xi-xii.
[31]
J. Halldin Stenlid, A. J. Johansson and T. Brinck, "Searching for the thermodynamic limit - a DFT study of the step-wise water oxidation of the bipyramidal Cu-7 cluster," Physical Chemistry, Chemical Physics - PCCP, vol. 16, no. 6, pp. 2452-2464, 2014.
[32]
T. Brinck and M. Rahm, "Theoretical Design of Green Energetic Materials : Predicting Stability, Detection, Synthesis and Performance," in Green Energetic Materials, : Wiley-Blackwell, 2014, pp. 15-44.
[33]
M. Linder, A. Ranganathan and T. Brinck, ""Adapted Linear Interaction Energy" : A Structure-Based LIE Parametrization for Fast Prediction of Protein-Ligand Affinities," Journal of Chemical Theory and Computation, vol. 9, no. 2, pp. 1230-1239, 2013.
[34]
H. Dong et al., "Control of the ambident reactivity of the nitrite ion," Organic and biomolecular chemistry, vol. 11, no. 4, pp. 648-653, 2013.
[36]
F. Zhang et al., "In situ investigations of Fe3+ induced complexation of adsorbed Mefp-1 protein film on iron substrate," Journal of Colloid and Interface Science, vol. 404, pp. 62-71, 2013.
[37]
J. Kleimark et al., "Ionization of ammonium dinitramide : decomposition pathways and ionization products," Theoretical Chemistry accounts, vol. 132, no. 12, pp. UNSP 1412, 2013.
[38]
M. Linder and T. Brinck, "On the method-dependence of transition state asynchronicity in Diels-Alder reactions," Physical Chemistry, Chemical Physics - PCCP, vol. 15, no. 14, pp. 5108-5114, 2013.
[39]
C. M. Lousada Patricio et al., "Reactivity of metal oxide clusters with hydrogen peroxide and water : a DFT study evaluating the performance of different exchange-correlation functionals," Physical Chemistry, Chemical Physics - PCCP, vol. 15, no. 15, pp. 5539-5552, 2013.
[40]
M. Liljenberg et al., "Utilizing the sigma-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides," Beilstein Journal of Organic Chemistry, vol. 9, pp. 791-799, 2013.
[41]
M. Linder et al., "Computational design of a Diels-Alderase from a thermophilic esterase : the importance of dynamics," Journal of Computer-Aided Molecular Design, vol. 26, no. 9, pp. 1079-1095, 2012.
[43]
M. Linder et al., "Envisioning an enzymatic Diels-Alder reaction by in situ acid-base catalyzed diene generation," Chemical Communications, vol. 48, no. 45, pp. 5665-5667, 2012.
[44]
A. J. Johansson, C. Lilja and T. Brinck, "Erratum to : On the formation of hydrogen gas on copper in anoxic water," Journal of Chemical Physics, vol. 136, no. 8, 2012.
[45]
C. M. Lousada et al., "Mechanism of H2O2 Decomposition on Transition Metal Oxide Surfaces," The Journal of Physical Chemistry C, vol. 116, no. 17, pp. 9533-9543, 2012.
[46]
M. Linder, A. J. Johansson and T. Brinck, "Mechanistic Insights into the Stepwise Diels-Alder Reaction of 4,6-Dinitrobenzofuroxan," Organic Letters, vol. 14, no. 1, pp. 118-121, 2012.
[47]
M. Liljenberg et al., "Predicting Regioselectivity in Nucleophilic Aromatic Substitution," Journal of Organic Chemistry, vol. 77, no. 7, pp. 3262-3269, 2012.
[48]
M. Linder and T. Brinck, "Stepwise Diels-Alder : More than Just an Oddity? A Computational Mechanistic Study," Journal of Organic Chemistry, vol. 77, no. 15, pp. 6563-6573, 2012.
[49]
M. Liljenberg et al., "A pragmatic procedure for predicting regioselectivity in nucleophilic substitution of aromatic fluorides," Tetrahedron Letters, vol. 52, pp. 3150-3153, 2011.
[50]
M. Linder et al., "Computational design of a lipase for catalysis of the Diels-Alder reaction," Journal of Molecular Modeling, vol. 17, no. 4, pp. 833-849, 2011.
Page responsible:Kenneth Carlsson
Belongs to: Department of Chemistry
Last changed: Jun 02, 2017