about
The rate-determining step is dead. Long live the rate-determining state!The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.Halogen Bonds: Benchmarks and Theoretical Analysis.Single-chain polybutadiene organometallic nanoparticles: an experimental and theoretical study.A combined kinetic-quantum mechanical model for assessment of catalytic cycles: application to cross-coupling and Heck reactions.Calculations on tunneling in the reactions of noradamantyl carbenes.The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.Active anionic zero-valent palladium catalysts: characterization by density functional calculations.Photochemistry of 2-Formylphenylnitrene: A Doorway to Heavy-Atom Tunneling of a Benzazirine to a Cyclic Ketenimine.Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes.Should "anion-π interactions" be called "anion-σ interactions"? A revision of the origin of some hole-bonds and their nomenclature.Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory.What Makes for a Good Catalytic Cycle? A Theoretical Study of the Role of an Anionic Palladium(0) Complex in the Cross-Coupling of an Aryl Halide with an Anionic Nucleophile†Formation of anionic palladium(0) complexes ligated by the trifluoroacetate ion and their reactivity in oxidative additionOn the Power of Geometry over Tetrel BondsA simple DFT-based diagnostic for nondynamical correlation“Turning Over” Definitions in Catalytic CyclesWhat Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span ModelWhat makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki–Miyaura reactionDSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion CorrectionThe many faces of halogen bonding: a review of theoretical models and methodsActivity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover FrequenciesDoes substrate oxidation determine the regioselectivity of cyclohexene and propene oxidation by cytochrome p450?Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentrationHow to conceptualize catalytic cycles? The energetic span modelAutomatic analysis of computed catalytic cyclesNew possible mode of ligand-metal cooperation in PC(sp3)P pincer complexesOn the tunneling instability of a hypercoordinated carbocationWhy is (SiO)(4) calculated to be tetrahedral, whereas (CO)(4) is square planar? A molecular orbital analysisA quantum mechanical "jack in the box": rapid rearrangement of a tetrahedryl-tetrahedrane via heavy atom tunnelingHistory and Future of Dative BondsPing-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero?Tuning the Spin, Aromaticity, and Quantum Tunneling in Computationally Designed FulvalenesCarbon Tunneling in the Automerization of Cyclo[18]carbonUnusual rearrangement of modified PNP ligand based Ru complexes relevant to alcohol dehydrogenation catalysisCatalysis: energy is the measure of all thingsThe reactivity game: theoretical predictions for heavy atom tunneling in adamantyl and related carbenes
P50
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P50
description
hulumtues
@sq
onderzoeker
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researcher
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ricercatore
@it
հետազոտող
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name
Sebastian Kozuch
@ast
Sebastian Kozuch
@en
Sebastian Kozuch
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Sebastian Kozuch
@nl
Sebastian Kozuch
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type
label
Sebastian Kozuch
@ast
Sebastian Kozuch
@en
Sebastian Kozuch
@es
Sebastian Kozuch
@nl
Sebastian Kozuch
@sl
prefLabel
Sebastian Kozuch
@ast
Sebastian Kozuch
@en
Sebastian Kozuch
@es
Sebastian Kozuch
@nl
Sebastian Kozuch
@sl
P214
P1053
A-9496-2010
P106
P21
P214
P31
P3829
P496
0000-0003-3070-8141
P735
P7859
viaf-298996731