Papers matching “transition state theory” 174
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Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics2026 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
0citations -
HO2 + HO2: High level theory and the role of singlet channels2022 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
67citations -
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
9citations -
Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR2023 arXiv (Cornell University) preprint 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
2citations -
Exploring the Impact of Lone Pairs on the Structural Features of Alkaline‐Earth (A) Transition‐Metal (M,M’) Chalcogenides (Q) AMM'Q32022 European Journal of Inorganic Chemistry article Materials Science Crystal Structures and Properties Open access
Katharina Eickmeier, Ruben Poschkamp, Richard Dronskowski, Simon Steinberg
22citations -
Theory of resonantly enhanced photo-induced superconductivity2024 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
33citations -
Canonical Unified Statistical Rate Constants Using a High-Level Composite Coupled Cluster Energy Scheme for the CH4 + CH Reaction2023 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
0citations -
Thermal Desorption of Interstellar Ices:A Review on the Controlling Parameters and Their Implications from Snowlines to Chemical Complexity2022 arXiv (Cornell University) preprint Physics and Astronomy Astrophysics and Star Formation Studies Open access
Marco Minissale, Yuri Aikawa, Edwin A. Bergin, M. Bertin, Wendy A. Brown, Stéphanie M. Cazaux, +12 more
112citations -
Thermal desorption of interstellar ices. A review on the controlling parameters and their implications fromsnowlines to chemical complexity2022 arXiv (Cornell University) preprint Physics and Astronomy Astrophysics and Star Formation Studies Open access
Marco Minissale, Yuri Aikawa, Edwin A. Bergin, M. Bertin, Wendy A. Brown, Stéphanie M. Cazaux, +12 more
0citations