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Steady State Kinetics of Any Catalytic Network: Graph Theory, the Energy Span Model, the Analogy between Catalysis and Electrical Circuits, and the Meaning of “Mechanism”

ACS catalysis, 2015-09, Vol.5 (9), p.5242-5255

Kozuch, Sebastian

2015

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A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles

Wiley interdisciplinary reviews. Computational molecular science, 2012-09, Vol.2 (5), p.795-815

Kozuch, Sebastian

2012

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How to Conceptualize Catalytic Cycles? The Energetic Span Model

Accounts of chemical research, 2011-02, Vol.44 (2), p.101-110

2011

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Selective Aerobic Oxidation of Methylarenes to Benzaldehydes Catalyzed by N‐Hydroxyphthalimide and Cobalt(II) Acetate in Hexafluoropropan‐2‐ol

Angewandte Chemie International Edition, 2017-05, Vol.56 (21), p.5912-5915

International ed. in English, 2017

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Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2327-2344

2013

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Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

The Journal of Physical Chemistry A, 2008-07, Vol.112 (26), p.6032-6041

2008

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Carbon Tunneling in the Automerization of Cyclo[18]carbon

Chemistry : a European journal, 2020-01, Vol.26 (3), p.625-628

2020

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Catalysis: energy is the measure of all things

Chemical communications (Cambridge, England), 2019-05, Vol.55 (37), p.536-5322

2019

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Automatic analysis of computed catalytic cycles

Journal of computational chemistry, 2011-04, Vol.32 (5), p.978-985

2011

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A Combined Kinetic−Quantum Mechanical Model for Assessment of Catalytic Cycles: Application to Cross-Coupling and Heck Reactions

Journal of the American Chemical Society, 2006-03, Vol.128 (10), p.3355-3365

2006

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Synthetic and Predictive Approach to Unsymmetrical Biphenols by Iron-Catalyzed Chelated Radical–Anion Oxidative Coupling

Journal of the American Chemical Society, 2015-09, Vol.137 (35), p.11453-11460

2015

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On the Power of Geometry over Tetrel Bonds

Molecules (Basel, Switzerland), 2018-10, Vol.23 (11), p.2742

2018

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What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span Model

ACS catalysis, 2011-04, Vol.1 (4), p.246-253

2011

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When, Where and Why Boron Prefers Boron to Nitrogen

Chemphyschem, 2024-02, Vol.25 (4), p.e202300875-n/a

Kozuch, Sebastian

2024

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The Rate-Determining Step is Dead. Long Live the Rate-Determining State

Chemphyschem, 2011-06, Vol.12 (8), p.1413-1418

2011

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The many faces of halogen bonding: a review of theoretical models and methods

Wiley interdisciplinary reviews. Computational molecular science, 2014-11, Vol.4 (6), p.523-540

2014

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Light- and Thermal-Activated Olefin Metathesis of Hindered Substrates

Organometallics, 2018-01, Vol.37 (2), p.176-181

2018

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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2269-2277

2013

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Synthesis and Catalytic Properties of Sulfur-Chelated Ruthenium Benzylidenes Bearing a Cyclic (Alkyl)(amino)carbene Ligand

ACS catalysis, 2018-09, Vol.8 (9), p.8182-8191

2018

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Quantum tunneling instability of the mythical hexazine and pentazine

Chemical communications (Cambridge, England), 2024-02, Vol.6 (15), p.238-241

2024

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History and Future of Dative Bonds

Chemistry : a European journal, 2020-01, Vol.26 (4), p.759-772

2020

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Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Journal of molecular catalysis. A, Chemical, 2010-06, Vol.324 (1), p.120-126

2010

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Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]

The Journal of chemical physics, 2015-11, Vol.143 (18), p.187101; discussion 187102-187101; discussion 187102

2015

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A Playground for Heavy Atom Tunnelling: Neutral Substitutional Defect Rearrangement from Diamondoids to Diamonds

Chemistry : a European journal, 2023-06, Vol.29 (36), p.e202300673-n/a

2023

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Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model

Organometallics, 2009-03, Vol.28 (5), p.1303-1308

2009

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Steady State Kinetics of Any Catalytic Network: Graph Theory, the Energy Span Model, the Analogy between Catalysis and Electrical Circuits, and the Meaning of “Mechanism”

A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Selective Aerobic Oxidation of Methylarenes to Benzaldehydes Catalyzed by N‐Hydroxyphthalimide and Cobalt(II) Acetate in Hexafluoropropan‐2‐ol

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

Carbon Tunneling in the Automerization of Cyclo[18]carbon

Catalysis: energy is the measure of all things

Automatic analysis of computed catalytic cycles

A Combined Kinetic−Quantum Mechanical Model for Assessment of Catalytic Cycles: Application to Cross-Coupling and Heck Reactions

Synthetic and Predictive Approach to Unsymmetrical Biphenols by Iron-Catalyzed Chelated Radical–Anion Oxidative Coupling

On the Power of Geometry over Tetrel Bonds

What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span Model

When, Where and Why Boron Prefers Boron to Nitrogen

The Rate-Determining Step is Dead. Long Live the Rate-Determining State

The many faces of halogen bonding: a review of theoretical models and methods

Light- and Thermal-Activated Olefin Metathesis of Hindered Substrates

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Synthesis and Catalytic Properties of Sulfur-Chelated Ruthenium Benzylidenes Bearing a Cyclic (Alkyl)(amino)carbene Ligand

Quantum tunneling instability of the mythical hexazine and pentazine

History and Future of Dative Bonds

Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]

A Playground for Heavy Atom Tunnelling: Neutral Substitutional Defect Rearrangement from Diamondoids to Diamonds

Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model

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