Publikationer av Tore Brinck
Refereegranskade
Artiklar
[1]
Brinck, T. & Sahoo, S. K. (2023). Anomalous π-backbonding in complexes between B(SiR3)3 and N2 : catalytic activation and breaking of scaling relations. Physical Chemistry, Chemical Physics - PCCP, 25(31), 21006-21019.
[2]
Brinck, T. & Borrfors, A. N. (2022). The Importance of Electrostatics and Polarization for Noncovalent Interactions : Ionic Hydrogen Bonds vs Ionic Halogen Bonds. Journal of Molecular Modeling, 28(9).
[3]
Tissot, H., Stenlid, J. H., Wang, C., Panahi, M., Kaya, S., Brinck, T. ... Weissenrieder, J. (2021). Acetic acid conversion to ketene on Cu2O(100) : Reaction mechanism deduced from experimental observations and theoretical computations. Journal of Catalysis, 402, 154-165.
[4]
Yaempongsa, D., Brinck, A. & Brinck, T. (2021). Improving the Stability of Trinitramide by Chemical Substitution : N(NF2)(3) has Higher Stability and Excellent Propulsion Performance. Propellants, explosives, pyrotechnics, 46(2), 245-252.
[5]
Jorner, K., Brinck, T., Norrby, P.-O. & Buttar, D. (2021). Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies. Chemical Science, 12(3), 1163-1175.
[6]
Li, G., Stenlid, J. H., Ahlquist, M. S. G. & Brinck, T. (2020). Utilizing the Surface Electrostatic Potential to Predict the Interactions of Pt and Ni Nanoparticles with Lewis Acids and Bases-sigma-Lumps and sigma-Holes Govern the Catalytic Activities. The Journal of Physical Chemistry C, 124(27), 14696-14705.
[7]
Izquierdo, J., Demurget, N., Landa, A., Brinck, T., Mercero, J. M., Dinér, P. ... Palomo, C. (2019). Asymmetric Synthesis of Adjacent Tri- and Tetrasubstituted Carbon Stereocenters : Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes. Chemistry - A European Journal.
[8]
Brinck, T. & Nyberg Borrfors, A. (2019). Electrostatics and polarization determine the strength of the halogen bond : a red card for charge transfer. Journal of Molecular Modeling, 25(5).
[9]
Tissot, H., Wang, C., Stenlid, J. H., Panahi, M., Kaya, S., Soldemo, M. ... Weissenrieder, J. (2019). Interaction of Atomic Hydrogen with the Cu2O(100) and (111) Surfaces. The Journal of Physical Chemistry C, 123(36), 22172-22180.
[10]
Brinck, T. & Stenlid, J. H. (2019). The Molecular Surface Property Approach : A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science. Advanced Theory and Simulations, 2(1).
[11]
Tissot, H., Wang, C., Sterdid, J. H., Brinck, T. & Weissenrieder, J. (2019). The Surface Structure of Cu2O(100) : Nature of Defects. The Journal of Physical Chemistry C, 123(13), 7696-7704.
[12]
Halldin Stenlid, J., Johansson, A. J. & Brinck, T. (2019). The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions. Physical Chemistry, Chemical Physics - PCCP, 21(31), 17001-17009.
[13]
Liljenberg, M., Halldin Stenlid, J. & Brinck, T. (2018). Mechanism and regioselectivity of electrophilic aromatic nitration in solution : the validity of the transition state approach. Journal of Molecular Modeling, 24(1).
[14]
Liljenberg, M., Halldin Stenlid, J. & Brinck, T. (2018). Theoretical Investigation into Rate-Determining Factors in Electrophilic Aromatic Halogenation. Journal of Physical Chemistry A, 122(12), 3270-3279.
[15]
Halldin Stenlid, J., Johansson, A. J. & Brinck, T. (2018). sigma-Holes and sigma-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles : introducing regium bonds. Physical Chemistry, Chemical Physics - PCCP, 20(4), 2676-2692.
[16]
Halldin Stenlid, J., Johansson, A. J., Leygraf, C. & Brinck, T. (2017). Computational Analysis of the Early Stage of Cuprous Oxide Sulphidation : A Top-Down Process. Corrosion Engineering, Science and Technology, 52(S1), 50-53.
[17]
Besharat, Z., Halldin Stenlid, J., Soldemo, M., Marks, K., Önsten, A., Johnson, M. ... Göthelid, M. (2017). Dehydrogenation of methanol on Cu2O(100) and (111). Journal of Chemical Physics, 146(24).
[18]
Halldin Stenlid, J. & Brinck, T. (2017). Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis. Journal of the American Chemical Society.
[19]
Soldemo, M., Halldin Stenlid, J., Besharat, Z., Johansson, N., Önsten, A., Knudsen, J. ... Weissenrieder, J. (2017). Interaction of Sulfur Dioxide and Near-Ambient Pressures of Water Vapor with Cuprous Oxide Surfaces. The Journal of Physical Chemistry C, 121(43), 24011-24024.
[20]
Stenlid, J. H., Johansson, A. J. & Brinck, T. (2017). 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, 121(49), 27483-27492.
[21]
Gustafsson, C., Vassiliev, S., Kürten, C., Syrén, P.-O. & Brinck, T. (2017). MD Simulations Reveal Complex Water Paths in Squalene–Hopene Cyclase: Tunnel-Obstructing Mutations Increase the Flow of Water in the Active Site. ACS Omega, 2(11), 8495-8506.
[22]
Stenlid, J. H. & Brinck, T. (2017). Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy. Journal of Organic Chemistry, 82(6), 3072-3083.
[23]
Koefoed, L., Vase, K. H., Halldin Stenlid, J., Brinck, T., Yoshimura, Y., Lund, H. ... Daasbjerg, K. (2017). On the Kinetic and Thermodynamic Properties of Aryl Radicals Using Electrochemical and Theoretical Approaches. ChemElectroChem, 4(12), 3212-3221.
[24]
Halldin Stenlid, J., Johansson, A. J. & Brinck, T. (2017). σ-Holes on Transition Metal Nanoclusters and Their Influence on the Local Lewis Acidity. Crystals, 7.
[25]
Halldin Stenlid, J., Johansson, A. J., Kloo, L. & Brinck, T. (2016). Aqueous Solvation and Surface Oxidation of the Cu7 Nanoparticle : Insights from Theoretical Modeling. The Journal of Physical Chemistry C, 120(3), 1977-1988.
[26]
Laurell Nash, A., Hertzberg, R., Wen, Y.-Q., Dahlgren, B., Brinck, T. & Moberg, C. (2016). Dual Lewis Acid/Lewis Base Catalyzed Acylcyanation of Aldehydes : A Mechanistic Study. Chemistry - A European Journal, 22(11), 3821-3829.
[27]
Öberg, H. & Brinck, T. (2016). Fragment molecular orbital study of the cAMP-dependent protein kinase catalyzed phosphoryl transfer : a comparison with the differential transition state stabilization method. Physical Chemistry, Chemical Physics - PCCP, 18(22), 15153-15161.
[28]
Brinck, T., Carlqvist, P. & Halldin Stenlid, J. (2016). Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding. JOURNAL OF PHYSICAL CHEMISTRY A, 120(50), 10023-10032.
[29]
Halldin Stenlid, J., Soldemo, M., Johansson, A. J., Leygraf, C., Götelid, M., Weissenrieder, J. & Brinck, T. (2016). Reactivity at the Cu2O(100):Cu-H2O interface : a combined DFT and PES study. Physical Chemistry, Chemical Physics - PCCP, 18(44), 30570-30584.
[30]
Fidalgo, A. B., Dahlgren, B., Brinck, T. & Jonsson, M. (2016). Surface Reactions of H2O2, H-2, and O-2 in Aqueous Systems Containing ZrO2. The Journal of Physical Chemistry C, 120(3), 1609-1614.
[31]
Soldemo, M., Halldin Stenlid, J., Besharat, Z., Ghadami Yazdi, M., Önsten, A., Leygraf, C. ... Weissenrieder, J. (2016). The Surface Structure of Cu2O(100). The Journal of Physical Chemistry C, 120(8), 4373-4381.
[32]
Lousada, C. M., Brinck, T. & Jonsson, M. (2015). Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces. Computational and Theoretical Chemistry, 1070, 108-116.
[33]
Ito, M. & Brinck, T. (2014). Novel Approach for Identifying Key Residues in Enzymatic Reactions : Proton Abstraction in Ketosterbid Isomerase. Journal of Physical Chemistry B, 118(46), 13050-13058.
[34]
Halldin Stenlid, J., Johansson, A. J. & Brinck, T. (2014). 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, 16(6), 2452-2464.
[35]
Linder, M., Ranganathan, A. & Brinck, T. (2013). "Adapted Linear Interaction Energy" : A Structure-Based LIE Parametrization for Fast Prediction of Protein-Ligand Affinities. Journal of Chemical Theory and Computation, 9(2), 1230-1239.
[36]
Dong, H., Rahm, M., Thota, N., Deng, L., Brinck, T. & Ramström, O. (2013). Control of the ambident reactivity of the nitrite ion. Organic and biomolecular chemistry, 11(4), 648-653.
[37]
Zhang, F., Brinck, T., Brandner, B., Claesson, P. M., Dédinaité, A. & Pan, J. (2013). In situ confocal Raman micro-spectroscopy and electrochemical studies of mussel adhesive protein and ceria composite film on carbon steel in salt solutions. Electrochimica Acta, 107, 276-291.
[38]
Zhang, F., Sababi, M., Brinck, T., Persson, D., Pan, J. & Claesson, P. M. (2013). In situ investigations of Fe3+ induced complexation of adsorbed Mefp-1 protein film on iron substrate. Journal of Colloid and Interface Science, 404, 62-71.
[39]
Kleimark, J., Delanoe, R., Demaire, A. & Brinck, T. (2013). Ionization of ammonium dinitramide : decomposition pathways and ionization products. Theoretical Chemistry accounts, 132(12), UNSP 1412.
[40]
Linder, M. & Brinck, T. (2013). On the method-dependence of transition state asynchronicity in Diels-Alder reactions. Physical Chemistry, Chemical Physics - PCCP, 15(14), 5108-5114.
[41]
Lousada Patricio, C. M., Johansson, A. J., Brinck, T. & Jonsson, M. (2013). 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, 15(15), 5539-5552.
[42]
Liljenberg, M., Brinck, T., Rein, T. & Svensson, M. (2013). Utilizing the sigma-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides. Beilstein Journal of Organic Chemistry, 9, 791-799.
[43]
Linder, M., Johansson, A. J., Olsson, T. S.G., Liebeschuetz, J. & Brinck, T. (2012). Computational design of a Diels-Alderase from a thermophilic esterase : the importance of dynamics. Journal of Computer-Aided Molecular Design, 26(9), 1079-1095.
[44]
Zhang, F., Pan, J., Claesson, P. M. & Brinck, T. (2012). Electrochemical, atomic force microscopy and infrared reflection absorption spectroscopy studies of pre-formed mussel adhesive protein films on carbon steel for corrosion protection. Thin Solid Films, 520(24), 7136-7143.
[45]
Linder, M., Johansson, A. J., Manta, B., Olsson, P. & Brinck, T. (2012). Envisioning an enzymatic Diels-Alder reaction by in situ acid-base catalyzed diene generation. Chemical Communications, 48(45), 5665-5667.
[46]
Johansson, A. J., Lilja, C. & Brinck, T. (2012). Erratum to : On the formation of hydrogen gas on copper in anoxic water. Journal of Chemical Physics, 136(8).
[47]
Lousada, C. M., Johansson, A. J., Brinck, T. & Jonsson, M. (2012). Mechanism of H2O2 Decomposition on Transition Metal Oxide Surfaces. The Journal of Physical Chemistry C, 116(17), 9533-9543.
[48]
Linder, M., Johansson, A. J. & Brinck, T. (2012). Mechanistic Insights into the Stepwise Diels-Alder Reaction of 4,6-Dinitrobenzofuroxan. Organic Letters, 14(1), 118-121.
[49]
Liljenberg, M., Brinck, T., Herschend, B., Rein, T., Tomasi, S. & Svensson, M. (2012). Predicting Regioselectivity in Nucleophilic Aromatic Substitution. Journal of Organic Chemistry, 77(7), 3262-3269.
[50]
Linder, M. & Brinck, T. (2012). Stepwise Diels-Alder : More than Just an Oddity? A Computational Mechanistic Study. Journal of Organic Chemistry, 77(15), 6563-6573.
[51]
Liljenberg, M., Brinck, T., Herschend, B., Rein, T., Rockwell, G. & Svensson, M. (2011). A pragmatic procedure for predicting regioselectivity in nucleophilic substitution of aromatic fluorides. Tetrahedron Letters, 52, 3150-3153.
[52]
Linder, M., Hermansson, A., Liebeschuetz, J. & Brinck, T. (2011). Computational design of a lipase for catalysis of the Diels-Alder reaction. Journal of Molecular Modeling, 17(4), 833-849.
[53]
Linder, M., Johansson, A. J., Olsson, T. S. G., Liebeschuetz, J. & Brinck, T. (2011). Designing a New Diels-Alderase : A Combinatorial, Semirational Approach Including Dynamic Optimization. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51(8), 1906-1917.
[54]
Rahm, M., Dvinskikh, S. V., Furo, I. & Brinck, T. (2011). Experimental Detection of Trinitramide, N(NO2)(3). Angewandte Chemie International Edition, 50(5), 1145-1148.
[55]
Johansson, A. J., Lilja, C. & Brinck, T. (2011). On the formation of hydrogen gas on copper in anoxic water. Journal of Chemical Physics, 135(8), 084709.
[56]
Vongvilai, P., Linder, M., Sakulsombat, M., Humble, M. S., Berglund, P., Brinck, T. & Ramström, O. (2011). Racemase Activity of B. cepacia Lipase Leads to Dual-Function Asymmetric Dynamic Kinetic Resolution of alpha-Aminonitriles. Angewandte Chemie International Edition, 50(29), 6592-6595.
[57]
Rahm, M., Tyrode, E., Brinck, T. & Johnson, M. (2011). The Molecular Surface Structure of Ammonium and Potassium Dinitramide : A Vibrational Sum Frequency Spectroscopy and Quantum Chemical Study. The Journal of Physical Chemistry C, 115(21), 10588-10596.
[58]
Angelin, M., Rahm, M., Fischer, A., Brinck, T. & Ramström, O. (2010). Diastereoselective One-Pot Tandem Synthesis of 3-Substituted Isoindolinones : A Mechanistic Investigation. Journal of Organic Chemistry, 75(17), 5882-5887.
[59]
Haeffner, F., Barnham, K. J., Bush, A. I. & Brinck, T. (2010). Generation of soluble oligomeric beta-amyloid species via copper catalyzed oxidation with implications for Alzheimer's disease : A DFT study. Journal of Molecular Modeling, 16(6), 1103-1108.
[60]
Rahm, M. & Brinck, T. (2010). Kinetic Stability and Propellant Performance of Green Energetic Materials. Chemistry - A European Journal, 16, 6590-6600.
[61]
Rahm, M. & Brinck, T. (2010). On the Anomalous Decomposition and Reactivity of Ammonium and Potassium Dinitramide. Journal of Physical Chemistry A, 114(8), 2845-2854.
[62]
Bulat, F. A., Toro-Labbé, A., Brinck, T., Murray, J. S. & Politzer, P. (2010). Quantitative analysis of molecular surfaces : areas, volumes, electrostatic potentials and average local ionization energies. Journal of Molecular Modeling, 16(11), 1679-1691.
[63]
Qin, P., Wiberg, J., Gibson, E. A., Linder, M., Li, L., Brinck, T. ... Sun, L. (2010). Synthesis and Mechanistic Studies of Organic Chromophores with Different Energy Levels for p-Type Dye-Sensitized Solar Cells. The Journal of Physical Chemistry C, 114(10), 4738-4748.
[64]
Liljenberg, M., Brinck, T., Herschend, B., Rein, T., Rockwell, G. & Svensson, M. (2010). Validation of a Computational Model for Predicting the Site for Electrophilic Substitution in Aromatic Systems. Journal of Organic Chemistry, 75(14), 4696-4705.
[65]
Caraballo, R., Deng, L., Amorim, L., Brinck, T. & Ramström, O. (2010). pH-Dependent Mutarotation of 1-Thioaldoses in Water. Unexpected Behavior of (2S)-D-Aldopyranoses. Journal of Organic Chemistry, 75(18), 6115-6121.
[66]
Qin, P., Linder, M., Brinck, T., Boschloo, G., Hagfeldt, A. & Sun, L. (2009). High Incident Photon-to-Current Conversion Efficiency of p-Type Dye-Sensitized Solar Cells Based on NiO and Organic Chromophores. Advanced Materials, 21(29), 2993-2996.
[67]
Brandt, E. G., Hellgren, M., Brinck, T., Bergman, T. & Edholm, O. (2009). Molecular dynamics study of zinc binding to cysteines in a peptide mimic of the alcohol dehydrogenase structural zinc site. Physical Chemistry, Chemical Physics - PCCP, 11(6), 975-983.
[68]
Hagberg, D., Marinado, T., Edvinsson, T., Boschloo, G., Brinck, T., Sun, L. & Hagfeldt, A. (2009). Rhodanine Dyes for Dye Sensitized Solar Cells: Spectroscopy, Energy Levels and Photovoltaic Performance. Physical Chemistry, Chemical Physics - PCCP, 11, 133-141.
[69]
Hagberg, D., Marinado, T., Hagfeldt, A., Brinck, T., Linder, M., Sun, L. ... Gabrielsson, E. (2009). Symmetric and Unsymmetric Donor Functionalization. Comparing Structural and Spectral Benefits of Chromophores for Dye Sensitized Solar Cells. Journal of Materials Chemistry, 19, 7232-7238.
[70]
Linder, M. & Brinck, T. (2009). Synergistic activation of the Diels-Alder reaction by an organic catalyst and substituents : a computational study. Organic and biomolecular chemistry, 7(7), 1304-1311.
[71]
Rahm, M. & Brinck, T. (2009). The anomalous solid state decomposition of ammonium dinitramide : a matter of surface polarization. Chemical Communications(20), 2896-2898.
[72]
Rahm, M. & Brinck, T. (2008). Dinitraminic acid (HDN) isomerization and self-decomposition revisited. Chemical Physics, 348(1-3), 53-60.
[73]
Svedendahl, M., Carlqvist, P., Branneby, C., Allnér, O., Frise, A., Hult, K. ... Brinck, T. (2008). Direct Epoxidation in Candida antarctica Lipase B Studied by Experiment and Theory. ChemBioChem (Print), 9(15), 2443-2451.
[74]
Andrae, J. C. G., Brinck, T. & Kalghatgi, G. T. (2008). HCCI experiments with toluene reference fuels modeled by a semidetailed chemical kinetic model. Combustion and Flame, 155(4), 696-712.
[75]
Rahm, M. & Brinck, T. (2008). Novel 1,3-dipolar cycloadditions of dinitraminic acid : Implications for the chemical stability of ammonium dinitramide. Journal of Physical Chemistry A, 112(11), 2456-2463.
[76]
Caraballo, R., Rahm, M., Vongvilai, P., Brinck, T. & Ramström, O. (2008). Phosphine-catalyzed disulfide metathesis. Chemical Communications(48), 6603-6605.
[77]
Dong, H., Rahm, M., Brinck, T. & Ramström, O. (2008). Supramolecular Control in Carbohydrate Epimerization: Discovery of a New Anion Host−Guest System. Journal of the American Chemical Society, 130, 15270-15271.
[78]
Hagberg, D. P., Marinado, T., Karlsson, K. M., Nonomura, K., Qin, P., Boschloo, G. ... Sun, L. (2007). Tuning the HOMO and LUMO Energy Levels of Organic Chromophores For Dye Sensitized Solar Cells. Journal of Organic Chemistry(72), 9550-9556.
[79]
Kona, J. & Brinck, T. (2006). A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxide. Organic and biomolecular chemistry, 4(18), 3468-3478.
[80]
Robbins, A. M., Jin, P., Brinck, T., Murray, J. S. & Politzer, P. (2006). Electrostatic potential as a measure of gas phase carbocation stability. International Journal of Quantum Chemistry, 106(14), 2904-2909.
[81]
Holm, A. H., Brinck, T. & Daasbjerg, K. (2005). Elucidation of the thermochemical properties of triphenyl- or tributyl-substituted Si-, Ge-, and Sn-centered radicals by means of electrochemical approaches and computations. Journal of the American Chemical Society, 127(8), 2677-2685.
[82]
Carlqvist, P., Svedendahl, M., Branneby, C., Hult, K., Brinck, T. & Berglund, P. (2005). Exploring the Active-Site of a Rationally Redesigned Lipase for Catalysis of Michael-Type Additions. ChemBioChem (Print), 6, 331-336.
[83]
Branneby, C., Carlqvist, P., Hult, K., Brinck, T. & Berglund, P. (2004). Aldol Additions with Mutant Lipase : Analysis by Experiments and Theoretical Calculations. Journal of Molecular Catalysis B : Enzymatic, 31(4-6), 123-128.
[84]
Rudberg, E. & Brinck, T. (2004). Computation of Franck-Condon factors for many-atom systems : simulated photoelectron spectra of formic acid isotopologues. Chemical Physics, 302(1-3), 217-228.
[85]
Carlqvist, P., Ostmark, H. & Brinck, T. (2004). Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?. Journal of Organic Chemistry, 69(9), 3222-3225.
[86]
Woldegiorgis, A., von Kieseritzky, F., Dahlstedt, E., Hellberg, J., Brinck, T. & Roeraade, J. (2004). Polymer-assisted laser desorption/ionization analysis of small molecular weight compounds. Rapid Communications in Mass Spectrometry, 18(8), 841-852.
[87]
Carlqvist, P., Ostmark, H. & Brinck, T. (2004). The stability of arylpentazoles. Journal of Physical Chemistry A, 108(36), 7463-7467.
[88]
Samuelsson, J. P., Jonsson, M., Brinck, T. & Johansson, M. K. G. (2004). Thiol-ene coupling reaction of fatty acid monomers. Journal of Polymer Science Part A : Polymer Chemistry, 42(24), 6346-6352.
[89]
Berglund, P., Branneby, C., Svedendahl Humble, M., Carlqvist, P., Magnusson, A., Hult, K. & Brinck, T. (2003). Aldol and Michael additions catalyzed by a rationally redesigned hydrolytic enzyme. Abstracts of Papers of the American Chemical Society, 226(2), U155-U156.
[90]
Branneby, C., Carlqvist, P., Magnusson, A., Hult, K., Brinck, T. & Berglund, P. (2003). Carbon-Carbon Bonds by Hydrolytic Enzymes. Journal of the American Chemical Society, 125(4), 874-875.
[91]
Jin, P., Brinck, T., Murray, J. S. & Politzer, P. (2003). Computational prediction of relative group polarizabilities. International Journal of Quantum Chemistry, 95(05-apr), 632-637.
[92]
Carlqvist, P., Eklund, R., Hult, K. & Brinck, T. (2003). Rational design of a lipase to accommodate catalysis of Baeyer-Villiger oxidation with hydrogen peroxide. Journal of Molecular Modeling, 9(3), 164-171.
[93]
Branneby, C., Carlqvist, P., Hult, K., Brinck, T. & Berglund, P. (2003). Rational redesign of a lipase to an aldolase. Biochemistry, 42(28), 8633-8633.
[94]
Lind, J., Merenyi, G., Johannson, E. & Brinck, T. (2003). Reaction of peroxyl radicals with ozone in water. Journal of Physical Chemistry A, 107(5), 676-681.
[95]
Brinck, T., Jin, P., Ma, Y. G., Murray, J. S. & Politzer, P. (2003). Segmental analysis of molecular surface electrostatic potentials : application to enzyme inhibition. Journal of Molecular Modeling, 9(2), 77-83.
[96]
Holm, A. H., Yusta, L., Carlqvist, P., Brinck, T. & Daasbjerg, K. (2003). Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile. Journal of the American Chemical Society, 125(8), 2148-2157.
[97]
Bittererova, M., Ostmark, H. & Brinck, T. (2002). A theoretical study of the azide (N-3) doublet states. A new route to tetraazatetrahedrane (N-4) : N+N-3 -> N-4. Journal of Chemical Physics, 116(22), 9740-9748.
[98]
Gracin, S., Brinck, T. & Rasmuson, Å. C. (2002). Prediction of Solubility of Solid Organic Compounds in Solvents by UNIFAC. Industrial & Engineering Chemistry Research, 41(20), 5114-5124.
[99]
Brinck, T., Carlqvist, P., Holm, A. H. & Daasbjerg, K. (2002). Solvation of sulfur-centered cations and anions in acetonitrile. Journal of Physical Chemistry A, 106(37), 8827-8833.
[100]
Carlqvist, P., Eklund, R. & Brinck, T. (2001). A theoretical study of the uncatalyzed and BF3-assisted Baeyer-Villiger reactions. Journal of Organic Chemistry, 66(4), 1193-1199.
[101]
Bittererova, M., Ostmark, H. & Brinck, T. (2001). Ab initio study of the ground state and the first excited state of the rectangular (D-2h) N-4 molecule. Chemical Physics Letters, 347(03-jan), 220-228.
[102]
Haeffner, F. & Brinck, T. (2001). How does methyllithium invert? A density functional study. Organometallics, 20(24), 5134-5138.
[103]
Bittererova, M., Brinck, T. & Ostmark, H. (2001). Theoretical study of the singlet electronically excited states of N-4. Chemical Physics Letters, 340(06-maj), 597-603.
[104]
Brinck, T., Larsen, A. G., Madsen, K. M. & Daasbjerg, K. (2000). Solvation of carbanions in organic solvents : A test of the polarizable continuum model. Journal of Physical Chemistry B, 104(42), 9887-9893.
[105]
Bittererova, M., Brinck, T. & Ostmark, H. (2000). Theoretical study of the triplet N-4 potential energy surface. Journal of Physical Chemistry A, 104(51), 11999-12005.
[106]
Brinck, T., Lee, H.-N. & Jonsson, M. (1999). Quantum Chemical Studies on the Thermochemistry of Alkyl and Peroxyl Radicals. Journal of Physical Chemistry A, 103, 7094-7104.
[107]
Brinck, T., Haeberlein, M. & Jonsson, M. (1997). A Computational Analysis of Substituent Effects on the O-H Bond Dissociation Energy in Phenols: Polar Versus Radical Effects. Journal of the American Chemical Society, 119(18), 4239-4244.
[108]
POLITZER, P., MURRAY, J., Brinck, T. & LANE, P. (1995). ANALYTICAL REPRESENTATION AND PREDICTION OF MACROSCOPIC PROPERTIES - A GENERAL INTERACTION PROPERTIES FUNCTION. IMMUNOANALYSIS OF AGROCHEMICALS: EMERGING TECHNOLOGIES, 109-118.
[109]
MURRAY, J., BRINCK, T., LANE, P., PAULSEN, K. & POLITZER, P. (1994). STATISTICALLY-BASED INTERACTION INDEXES DERIVED FROM MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS - A GENERAL INTERACTION PROPERTIES FUNCTION (GIPF). Journal of Molecular Structure : THEOCHEM, 113, 55-64.
[110]
BRINCK, T., MURRAY, J. & POLITZER, P. (1993). A COMPUTATIONAL ANALYSIS OF THE BONDING IN BORON-TRIFLUORIDE AND BORON-TRICHLORIDE AND THEIR COMPLEXES WITH AMMONIA. Inorganic Chemistry, 32(12), 2622-2625.
[111]
BRINCK, T., MURRAY, J. & POLITZER, P. (1993). MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS AND LOCAL IONIZATION ENERGIES OF GROUP-V-VII HYDRIDES AND THEIR ANIONS - RELATIONSHIPS FOR AQUEOUS AND GAS-PHASE ACIDITIES. International Journal of Quantum Chemistry, 48(2), 73-88.
[112]
Brinck, T., Murray, J. & Politzer, P. (1993). Octanol Water Partition-Coefficients Expressed In Terms Of Solute Molecular-Surface Areas And Electrostatic Potentials. Journal of Organic Chemistry, 58(25), 7070-7073.
[113]
BRINCK, T., MURRAY, J. & POLITZER, P. (1993). POLARIZABILITY AND VOLUME. Journal of Chemical Physics, 98(5), 4305-4306.
[114]
MURRAY, J., LANE, P., BRINCK, T. & POLITZER, P. (1993). RELATIONSHIPS BETWEEN COMPUTED MOLECULAR-PROPERTIES AND SOLUTE SOLVENT INTERACTIONS IN SUPERCRITICAL SOLUTIONS. JOURNAL OF PHYSICAL CHEMISTRY, 97(19), 5144-5148.
[115]
POLITZER, P., MURRAY, J., LANE, P. & Brinck, T. (1993). RELATIONSHIPS BETWEEN SOLUTE MOLECULAR-PROPERTIES AND SOLUBILITY IN SUPERCRITICAL CO2. JOURNAL OF PHYSICAL CHEMISTRY, 97(3), 729-732.
[116]
MURRAY, J., LANE, P., BRINCK, T., PAULSEN, K., GRICE, M. & POLITZER, P. (1993). RELATIONSHIPS OF CRITICAL CONSTANTS AND BOILING POINTS TO COMPUTED MOLECULAR-SURFACE PROPERTIES. JOURNAL OF PHYSICAL CHEMISTRY, 97(37), 9369-9373.
[117]
MURRAY, J., BRINCK, T. & POLITZER, P. (1992). APPLICATIONS OF CALCULATED LOCAL SURFACE-IONIZATION ENERGIES TO CHEMICAL-REACTIVITY. Journal of Molecular Structure : THEOCHEM, 87, 271-281.
[118]
HAEBERLEIN, M., MURRAY, J., BRINCK, T. & POLITZER, P. (1992). CALCULATED ELECTROSTATIC POTENTIALS AND LOCAL SURFACE-IONIZATION ENERGIES OF PARA-SUBSTITUTED ANILINES AS MEASURES OF SUBSTITUENT EFFECTS. Canadian journal of chemistry (Print), 70(8), 2209-2214.
[119]
MURRAY, J., BRINCK, T., GRICE, M. & POLITZER, P. (1992). CORRELATIONS BETWEEN MOLECULAR ELECTROSTATIC POTENTIALS AND SOME EXPERIMENTALLY-BASED INDEXES OF REACTIVITY. Journal of Molecular Structure : THEOCHEM, 88, 29-45.
[120]
POLITZER, P., LANE, P., MURRAY, J. & Brinck, T. (1992). INVESTIGATION OF RELATIONSHIPS BETWEEN SOLUTE MOLECULE SURFACE ELECTROSTATIC POTENTIALS AND SOLUBILITIES IN SUPERCRITICAL FLUIDS. JOURNAL OF PHYSICAL CHEMISTRY, 96(20), 7938-7943.
[121]
BRINCK, T., MURRAY, J. & POLITZER, P. (1992). QUANTITATIVE-DETERMINATION OF THE TOTAL LOCAL POLARITY (CHARGE SEPARATION) IN MOLECULES. Molecular Physics, 76(3), 609-617.
[122]
BRINCK, T., MURRAY, J. & POLITZER, P. (1992). SURFACE ELECTROSTATIC POTENTIALS OF HALOGENATED METHANES AS INDICATORS OF DIRECTIONAL INTERMOLECULAR INTERACTIONS. International Journal of Quantum Chemistry, 44(19), 57-64.
[123]
BRINCK, T., MURRAY, J., POLITZER, P. & CARTER, R. (1991). A RELATIONSHIP BETWEEN EXPERIMENTALLY DETERMINED PKAS AND MOLECULAR-SURFACE IONIZATION ENERGIES FOR SOME AZINES AND AZOLES. Journal of Organic Chemistry, 56(8), 2934-2936.
[124]
MURRAY, J., LANE, P., BRINCK, T., POLITZER, P. & SJOBERG, P. (1991). Electrostatic potentials on the molecular-surfaces of cyclic ureides. JOURNAL OF PHYSICAL CHEMISTRY, 95(2), 844-848.
[125]
POLITZER, P., MURRAY, J., GRICE, M., Brinck, T. & RANGANATHAN, S. (1991). RADIAL BEHAVIOR OF THE AVERAGE LOCAL IONIZATION ENERGIES OF ATOMS. Journal of Chemical Physics, 95(9), 6699-6704.
[126]
BRINCK, T., MURRAY, J. & POLITZER, P. (1991). RELATIONSHIPS BETWEEN THE AQUEOUS ACIDITIES OF SOME CARBON, OXYGEN, AND NITROGEN ACIDS AND THE CALCULATED SURFACE LOCAL IONIZATION ENERGIES OF THEIR CONJUGATE BASES. Journal of Organic Chemistry, 56(17), 5012-5015.
[127]
MURRAY, J., BRINCK, T. & POLITZER, P. (1991). SURFACE LOCAL IONIZATION ENERGIES AND ELECTROSTATIC POTENTIALS OF THE CONJUGATE BASES OF A SERIES OF CYCLIC HYDROCARBONS IN RELATION TO THEIR AQUEOUS ACIDITIES. International Journal of Quantum Chemistry, 40, 91-98.
[128]
Sjöberg, P., Murray, J., Brinck, T. & Politzer, P. (1990). AVERAGE LOCAL IONIZATION ENERGIES ON THE MOLECULAR-SURFACES OF AROMATIC SYSTEMS AS GUIDES TO CHEMICAL-REACTIVITY. Canadian journal of chemistry (Print), 68(8), 1440-1443.
[129]
SJOBERG, P., MURRAY, J., Brinck, T., EVANS, P. & POLITZER, P. (1990). THE USE OF THE ELECTROSTATIC POTENTIAL AT THE MOLECULAR-SURFACE IN RECOGNITION INTERACTIONS - DIBENZO-P-DIOXINS AND RELATED SYSTEMS. Journal of Molecular Graphics, 8(2), 81-&.
Konferensbidrag
[130]
Halldin Stenlid, J., Johansson, A. J., Leygraf, C., Brinck, T. (2017). Atomic-scale modelling of copper corrosion in anoxic and sulphide containing water. I EUROCORR 2017 - The Annual Congress of the European Federation of Corrosion, 20th International Corrosion Congress and Process Safety Congress 2017. Asociace koroznich inzenyru z.s.- AKI - Czech Association of Corrosion Engineers.
Kapitel i böcker
[131]
Brinck, T. (2014). Introduction to Green Energetic Materials. I Green Energetic Materials (s. 1-14). Wiley-Blackwell.
[132]
Icke refereegranskade
Artiklar
[133]
Clark, T. & Brinck, T. (2022). The Conversation on Non-Covalent Interactions : an introduction. Journal of Molecular Modeling, 28(9).
[134]
Linder, M. & Brinck, T. (2010). Computational (re)design and engineering of lipases : Toward a "Diels-Alderase". Abstracts of Papers of the American Chemical Society, 240.
[135]
Rahm, M. & Brinck, T. (2009). Solid-state modeling of dinitramide decomposition. Abstracts of Papers of the American Chemical Society, 238.
Kapitel i böcker
[136]
Brinck, T. & Liljenberg, M. (2015). The use of quantum chemistry for mechanistic analyses of SeAR reactions. I Arene Chemistry: Reaction Mechanisms and Methods for Aromatic Compounds (s. 83-105). wiley.
[137]
Rahm, M. & Brinck, T. (2014). Green Propellants Based on Dinitramide Salts : Mastering Stability and Chemical Compatibility Issues. I Green Energetic Materials (s. 179-204). Wiley-Blackwell.
[138]
Brinck, T. & Rahm, M. (2014). Theoretical Design of Green Energetic Materials : Predicting Stability, Detection, Synthesis and Performance. I Green Energetic Materials (s. 15-44). Wiley-Blackwell.
Samlingsverk (redaktörskap)
[139]
Övriga
[140]
Liljenberg, M., Halldin Stenlid, J., Brinck, T. (). An investigation into rate-determining factors in electrophilic aromatic halogenation. (Manuskript).
[141]
Marinado, T., Hagberg, D. P., Edvinsson, T., Brinck, T., Boschloo, G., Tian, H., Yang, X., Sun, L., Hagfeldt, A. (). Energy level tuning of organic dyes for fundamental studies of the oxide/dye/electrolyte interface in solar cells. (Manuskript).
[142]
Halldin Stenlid, J., Johansson, A. J., Brinck, T. (). Local Lewis Acidity of (TiO2)n n=7-10 Nanoparticles Characterized by DFT-Based Descriptors. (Manuskript).
[143]
Linder, M., Brinck, T. (). On the Method-Dependence of Transition State Asynchronicity in Diels-Alder Reactions. (Manuskript).
[144]
Qin, P., Gibson, E. A., Linder, M., Brinck, T., Hagfeldt, A., Sun, L. (). Structural Modifications to Triphenylamine Based Chromophores for Control of Charge Recombination in p-Type Dye-Sensitized Solar Cells. (Manuskript).
[145]
Liljenberg, M., Halldin Stenlid, J., Brinck, T. (). Theoretical investigation of regioselectivity in electrophilic aromatic nitration. (Manuskript).
[146]
Halldin Stenlid, J., Johansson, A. J., Brinck, T. (). σ-Holes and σ-Lumps Direct the Lewis Basic and Acidic Interactions of Noble Metal Nanoparticles: Introducing Regium Bonds. (Manuskript).
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