about
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresToward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?Development of density functionals for thermochemical kineticsPerformance of W4 theory for spectroscopic constants and electrical properties of small moleculesW4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 dataConventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.Chirality-induced spin polarization places symmetry constraints on biomolecular interactionsThe S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory.Halogen Bonds: Benchmarks and Theoretical Analysis.Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).Computational study of a new heck reaction mechanism catalyzed by palladium(II/IV) species.Active site electronic structure and dynamics during metalloenzyme catalysis.Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation.The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.Cycloaddition reactions of metalloaromatic complexes of iridium and rhodium: a mechanistic DFT investigation.Metallabenzene versus Cp complex formation: a DFT investigation.Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and evaluation of DFT methods for these systems.The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols.Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].Polyoxometalate-catalyzed insertion of oxygen from O(2) into tin-alkyl bonds.Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria.The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers.Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation.Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system.W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.Rozen's epoxidation reagent, CH3CN.HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism.The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert.DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach.Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate MethodsAnharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarizationAn accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material TdN4The harmonic frequencies of benzene. A case for atomic natural orbital basis setsAccurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated formsThe atomization energy and proton affinity of NH3. An ab initio calibration study
P50
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P50
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researcher ORCID ID = 0000-0002-0005-5074
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wetenschapper
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan ML Martin
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Jan Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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Jan M.L. Martin
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P1053
A-7457-2008
P106
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P21
P2456
P31
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