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A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation2023 Journal of Computational Chemistry article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza
22citations -
The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations2023 Advanced Engineering Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access
S. Körfer, Alexander Bonkowski, Joe Kler, P. D. Hatton, Blas Pedro Uberuaga, Roger A. De Souza
7citations -
Characterizing the Diffusion and Rheological Properties of Aged Asphalt Binder Rejuvenated with Bio-Oil Based on Molecular Dynamic Simulations and Laboratory Experimentations2021 Molecules article Engineering Asphalt Pavement Performance Evaluation Open access cited by 1 patent
Xiaorui Zhang, Chao Han, Xinxing Zhou, Frédéric Otto, Fan Zhang
35citations -
Molecular mobility of extraterrestrial ices: surface diffusion in astrochemistry and planetary science2025 Physical Chemistry Chemical Physics article Physics and Astronomy Astrophysics and Star Formation Studies Open access
N. F. W. Ligterink, Catherine M. Walsh, H. M. Cuppen, M. N. Drozdovskaya, David M. Benoit, Joshua T Carder, +8 more
12citations -
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation2020 Journal of Chemical Theory and Computation article Chemistry Diffusion Coefficients in Liquids Open access
Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos
70citations -
Oxygen Diffusion in Platinum Electrodes: A Molecular Dynamics Study of the Role of Extended Defects2021 Advanced Materials Interfaces article Engineering Advanced Memory and Neural Computing Open access
Alexander F. Zurhelle, Wilhelm Stehling, Rainer M. Waser, Roger A. De Souza, Stephan Menzel
18citations -
Shorter Alkyl Chains Enhance Molecular Diffusion and Electron Transfer Kinetics between Photosensitisers and Catalysts in CO2‐Reducing Photocatalytic Liposomes2021 Chemistry - A European Journal article Energy Advanced Photocatalysis Techniques Open access cited by 1 patent
Santiago Rodríguez‐Jiménez, Marlene E. Hoefnagel, Andrea Pannwitz, Amrutha Prabhakaran, Maxime A. Siegler, Tia E. Keyes, +3 more
45citations -
Nano-scale analysis of moisture diffusion in asphalt-aggregate interface using molecular simulations2021 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation
Xinxing Zhou, Taher Baghaee Moghaddam, Meizhu Chen, Shaopeng Wu, Sanjeev Adhikari, Fusong Wang, +1 more
58citations -
Dependence of Oxygen Diffusion on the La and Sr Configuration in Melilite-Type La 1+ x Sr 1– x Ga 3 O 7+ x /2 by Neural Network Potential Molecular Dynamics Simulation2024 The Journal of Physical Chemistry C article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Tsubasa Koyama, Masanobu Nakayama, Judith Schuett, Steffen Grieshammer
3citations -
Faster Diffusion of Oxygen Along Dislocations in (La,Sr)MnO 3+δ Is a Space‐Charge Phenomenon2021 Advanced Functional Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Jacqueline M. Börgers, Joe Kler, Ke Ran, Elizabeth Larenz, Thomas E. Weirich, Regina Dittmann, +1 more
30citations -
Controlled Diffusion of Photoswitchable Receptors by Binding Anti-electrostatic Hydrogen-Bonded Phosphate Oligomers2020 Journal of the American Chemical Society article Materials Science Photochromic and Fluorescence Chemistry Open access
Thomas S. C. MacDonald, Ben L. Feringa, William S. Price, Sander J. Wezenberg, Jonathon E. Beves
50citations -
The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 32020 Physical Chemistry Chemical Physics article Materials Science Ferroelectric and Piezoelectric Materials
Johannes Kaub, Joe Kler, Stephen C. Parker, Roger A. De Souza
24citations -
Modulating the Coupling Efficiency of P450 BM3 by Controlling Water Diffusion through Access Tunnel Engineering2021 ChemSusChem article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access cited by 1 patent
Shuaiqi Meng, Yu Ji, Luo Liu, Mehdi D. Davari, Ulrich Schwaneberg
24citations