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Papers matching “reaction barriers” 180

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Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

B. Oudot, Katharina Doblhoff-Dier

16

citations
Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces
2024 The Journal of Physical Chemistry Letters article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Nick Gerrits, Bret Jackson, Annemie Bogaerts

12

citations
Improved combustion and pyrolysis reaction network exploration with reactive molecular dynamics
2025 RWTH Publications (RWTH Aachen) dissertation Chemical Engineering Advanced Combustion Engine Technologies Open access

Felix Schmalz

0

citations
Efficient Reaction Space Exploration with ChemTraYzer-TAD
2022 Journal of Chemical Information and Modeling article Chemistry Advanced Physical and Chemical Molecular Interactions

Lukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai O. Leonhard

40

citations
Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation
2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more

2

citations
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO 2 Hydrogenation
2024 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more

9

citations
Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation
2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more

1

citations
The Guerbet Reaction Network – a Ball‐in‐a‐Maze‐Game or: Why Ru‐MACHO‐BH is Poor in Coupling two Ethanol to n‐Butanol
2021 Chemistry - Methods article Chemistry Asymmetric Hydrogenation and Catalysis Open access

Andreas Ohligschläger, Nils van Staalduinen, Carsten Cormann, Jan Mühlhans, Jan Wurm, Marcel Liauw

0

citations
Cover Picture: The Guerbet Reaction Network – a Ball‐in‐a‐Maze‐Game or: Why Ru‐MACHO‐BH is Poor in Coupling two Ethanol to n‐Butanol (Chemistry ‐ Methods 4/2021)
2021 Chemistry - Methods article Chemistry Asymmetric Hydrogenation and Catalysis Open access

Andreas Ohligschläger, Nils van Staalduinen, Carsten Cormann, Jan Mühlhans, Jan Wurm, Marcel Liauw

0

citations
New theoretical insights into the reaction kinetics of toluene and hydroxyl radicals
2020 Physical Chemistry Chemical Physics article Earth and Planetary Sciences Atmospheric chemistry and aerosols

Xiaoqing Wu, Can Huang, Shiyao Niu, Feng P. Zhang

20

citations
SNAREs, tethers and SM proteins: how to overcome the final barriers to membrane fusion?
2020 Biochemical Journal article Biochemistry, Genetics and Molecular Biology Cellular transport and secretion Open access

Herre Jelger Risselada, Andreas Mayer

31

citations
Experimental and Theoretical Investigation of the Reaction of C2H with Formaldehyde (CH2O) at Very Low Temperatures and Application to Astrochemical Models
2024 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access

Kevin M. Douglas, Niclas A. West, Daniel I. Lucas, Marie Van de Sande, Mark A. Blitz, Dwayne Ellis Heard

3

citations
Hierarchical Modeling of the Local Reaction Environment in Electrocatalysis
2024 Accounts of Chemical Research article Energy Electrocatalysts for Energy Conversion Open access

Xinwei Zhu, Jun Zh. Huang, Michael Hermann Eikerling

46

citations
Hierarchical Modeling of the Local Reaction Environment in Electrocatalysis
2024 ChemRxiv preprint Energy Electrocatalysts for Energy Conversion Open access

Xinwei Zhu, Jun Zh. Huang, Michael Hermann Eikerling

3

citations
Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis
2024 International Journal of Chemical Kinetics article Chemical Engineering Advanced Combustion Engine Technologies Open access

Felix Schmalz, Wassja A. Kopp, Eirini Goudeli, Kai O. Leonhard

16

citations
Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values
2020 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

Geert–Jan Kroes, Katharina Doblhoff-Dier

26

citations
Atomic Partial Charges as Descriptors for Barrier Heights
2020 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies

Malte Döntgen, Yann Fenard, Karl Alexander Heufer

19

citations
Crossing barriers? Longitudinal evaluation of intestinal permeability in adolescent anorexia nervosa
2025 Clinical Nutrition article Psychology Eating Disorders and Behaviors Open access

Hannah Lillig, Larissa Käver, Stefanie Trinh, Clara Voelz, Harin Kim, Astrid Dempfle, +5 more

0

citations
Calcia-magnesia-alumino-silicate-induced degradation of (Gd0.9Yb0.1)2Zr2O7 thermal barrier coatings prepared by plasma spray-physical vapor deposition (PS-PVD)
2022 Surface and Coatings Technology article Engineering High-Temperature Coating Behaviors

Shan Li, Wenbo Chen, Lidong Zhao, Hongbo Guo

20

citations
Reaction engineering for high yield electrosynthesis: Unraveling the impact of reaction conditions and conversion on methanol oxidation to formate
2024 Chemical Engineering Journal article Energy Electrocatalysts for Energy Conversion Open access

Jonas Baessler, Niklas Vollmert, Jan Vehrenberg, Miriam Mineur, Sophia Schenke, Lukas Griesberg, +2 more

15

citations
Barriers, facilitators, and implementation strategies for pharmacogenomics in community pharmacies: a cross-sectional survey among local champions in pharmacies and key opinion leaders in pharmacogenomics
2025 International Journal of Clinical Pharmacy article Pharmacology, Toxicology and Pharmaceutics Pharmacogenetics and Drug Metabolism Open access

Pantea Kiani, Pierre M. Bet, Naomi T. Jessurun, Petra Hoogland, Jesse Joachim Swen, Sander Diederik Borgsteede

4

citations
Strong Hydrogen Bond Donating Solvents Accelerate the Passerini Three-Component Reaction
2025 The Journal of Organic Chemistry article Chemistry Multicomponent Synthesis of Heterocycles Open access

Claudio Ferdeghini, Minghui Wu, Prabhat Ranjan, Martien A. Würdemann, Jan F. Pyschik, Alexander Mitsos, +3 more

4

citations
A sensitivity analysis of interstellar ice chemistry in astrochemical models
2025 Astronomy and Astrophysics article Physics and Astronomy Astrophysics and Star Formation Studies Open access

Tobias M. Dijkhuis, Thanja Lamberts, S. Viti, H. M. Cuppen

1

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
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

Théophile Tchakoua, Nick Gerrits, Egidius W. F. Smeets, Geert–Jan Kroes

39

citations