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Papers matching “transition state theory” 123

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Transition-state rate theory sheds light on ‘black-box’ biodegradation algorithms
2020 Green Chemistry article Chemistry Chemical Reaction Mechanisms Open access

Tom M. Nolte, Willie J.G.M. Peijnenburg, Tamara J. H. M. van Bergen, A. Jan Hendriks

7

citations
Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics
2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

Indu Sekhar Roy, Lukas Krep, Enia Léon Mudimu, Markus Towara, Kai O. Leonhard

0

citations
HO2 + HO2: High level theory and the role of singlet channels
2022 OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) article Chemical Engineering Advanced Combustion Engine Technologies Open access

Stephen J. Klippenstein, Raghu Sivaramakrishnan, Ultan Burke, Liming Cai, Heinz G. Pitsch, Matteo Pelucchi, +2 more

67

citations
Climate policy under economic uncertainty: confidence in the welfare state and support for carbon taxation
2026 Journal of Public Policy article Economics, Econometrics and Finance Climate Change Policy and Economics Open access

Jaewook Lee, Marcello Natili

0

citations
HȮ2 + HȮ2: High level theory and the role of singlet channels
2022 Combustion and Flame article Chemical Engineering Advanced Combustion Engine Technologies Open access

Stephen J. Klippenstein, Raghu Sivaramakrishnan, Ultan Burke, Kieran P. Somers, Henry J. Curran, Liming Cai, +4 more

0

citations
Exploring the Solvation Sphere and Spatial Accumulation of Dissolved Transition-Metal Ions in Batteries: A Case Study of Vanadyl Ions Released from V2O5Cathodes
2021 ACS Applied Energy Materials article Engineering Advancements in Battery Materials Open access

Conrad Szczuka, Rüdiger‐A. Eichel, Josef Granwehr

15

citations
Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *
2023 Electronic Structure article Physics and Astronomy Advanced Chemical Physics Studies Open access

Christian-Roman Gerhorst, Alexander Neukirchen, Daniel Aaron Klüppelberg, Gustav Bihlmayer, Markus Betzinger, Gregor Michalicek, +2 more

9

citations
Exploring Polymorphism in Metal Carbodiimides from Graph Theory
2025 Inorganic Chemistry article Chemistry Inorganic Chemistry and Materials

Juan Medina‐Jurado, Hicham Bourakhouadar, Lothar Schrey, Alex J. Corkett, Richard Dronskowski

0

citations
Data‐Driven Approach to Dynamic Resting State Functional Connectivity in Post‐Traumatic Stress Disorder: An ENIGMA ‐ PGC PTSD Study
2025 Human Brain Mapping article Neuroscience Functional Brain Connectivity Studies Open access

Carissa W. Tomas, Jacklynn M. Fitzgerald, C. Lexi Baird, Courtney C. Haswell, Chadi G. Abdallah, Justin Taylor Baker, +66 more

2

citations
Exploring the Impact of Lone Pairs on the Structural Features of Alkaline‐Earth (A) Transition‐Metal (M,M’) Chalcogenides (Q) AMM'Q3
2022 European Journal of Inorganic Chemistry article Materials Science Crystal Structures and Properties Open access

Katharina Eickmeier, Ruben Poschkamp, Richard Dronskowski, Simon Steinberg

22

citations
Coexistence of two newt species in a transition zone of range overlap
2022 Bijdragen tot de Dierkunde article Environmental Science Amphibian and Reptile Biology Open access

Jan W. Arntzen

5

citations
Oscillation probabilities for a PT -symmetric non-Hermitian two-state system
2025 Journal of Physics A Mathematical and Theoretical article Physics and Astronomy Quantum Mechanics and Non-Hermitian Physics Open access

Jean Alexandre, Madeleine Dale, John R. Ellis, Peter Millington

0

citations
Theory of resonantly enhanced photo-induced superconductivity
2024 Nature Communications article Physics and Astronomy Physics of Superconductivity and Magnetism Open access

Christian Eckhardt, Sambuddha Chattopadhyay, Dante Marvin Kennes, Eugene Demler, Michael A. Sentef, Marios H. Michael

33

citations
Canonical Unified Statistical Rate Constants Using a High-Level Composite Coupled Cluster Energy Scheme for the CH4 + CH Reaction
2023 Journal of the Brazilian Chemical Society article Physics and Astronomy Advanced Chemical Physics Studies Open access

Jonas Leite Júnior, C. M. R. Rocha, Antonio G. S. de Oliveira‐Filho

0

citations
Theory of Intervalley-Coherent AFM Order and Topological Superconductivity in tWSe 2
2025 Physical Review X article Physics and Astronomy Topological Materials and Phenomena Open access

Valentin Crépel, Ángel Rubio, Antoine Georges, Andrew J. Millis

15

citations
Das Auto and the Second China Shock: Industrial Policy and the Disruption of Technological Incumbency
2026 Politics and Governance article Social Sciences Asian Industrial and Economic Development Open access

Cornel Ban, Vera Šćepanović

3

citations
Thermal Desorption of Interstellar Ices: A Review on the Controlling Parameters and Their Implications from Snowlines to Chemical Complexity
2022 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access

Marco Minissale, M. Bertin, F. Dulieu

181

citations
StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs
2026 Journal of Chemical Information and Modeling article Chemistry Chemistry and Stereochemistry Studies Open access

Maxim Papusha, Kai O. Leonhard

2

citations
QNEC2 in deformed holographic CFTs
2021 Journal of High Energy Physics article Physics and Astronomy Black Holes and Theoretical Physics Open access

12

citations
Heliknoton in a film of cubic chiral magnet
2023 Frontiers in Physics article Physics and Astronomy Magnetic properties of thin films Open access

Vladyslav M. Kuchkin, Nikolai S. Kiselev, Filipp N. Rybakov, I. S. Lobanov, Stefan Blügel, V. M. Uzdin

14

citations
Thermal generation of droplet soliton in chiral magnet
2022 Physical review. B./Physical review. B article Physics and Astronomy Magnetic properties of thin films Open access

Vladyslav M. Kuchkin, Pavel F. Bessarab, Nikolai S. Kiselev

8

citations
Correlation in quantum chemical calculation and its effect on the uncertainty of theoretically predicted rate coefficients and branching ratios
2022 Combustion and Flame article Chemical Engineering Advanced Combustion Engine Technologies Open access

Can Huang, Zijun Zhou, Bin Yang, Feng P. Zhang

5

citations
How to simulate dissociative chemisorption of methane on metal surfaces
2024 Frontiers in Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

Nick Gerrits

1

citations
Hubbard U parameters for transition metals from first principles
2022 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies

Rebekka Tesch, Piotr M. Kowalski

154

citations
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory
2021 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

Jan Paul Menzel, M. Kloppenburg, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda

21

citations