Molecular Dynamics Simulations of Water/Mucus Partition Coefficients for Feeding Stimulants in Fish and the Implications for Olfaction

por Rygg, Alex D., van Duin, Adri C. T., Craven, Brent A.
Publicado 2013

Development of a Charge-Implicit ReaxFF for C/H/O Systems

por Kański, Michał, Hrabar, Sviatoslav, van Duin, Adri C. T., Postawa, Zbigniew
Publicado 2022

Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI(3): A Reactive Force Field Molecular Dynamics Study

por Pols, Mike, Vicent-Luna, José Manuel, Filot, Ivo, van Duin, Adri C. T., Tao, Shuxia
Publicado 2021

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium‐Ion Batteries

por Fiesinger, Florian, Gaissmaier, Daniel, van den Borg, Matthias, Beßner, Julian, van Duin, Adri C. T., Jacob, Timo
Publicado 2023

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

por Dong, Dengpan, Zhang, Weiwei, Barnett, Adam, Lu, Jibao, van Duin, Adri C. T., Molinero, Valeria, Bedrov, Dmitry
Publicado 2018

A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries

por Onwudinanti, Chidozie, Pols, Mike, Brocks, Geert, Koelman, Vianney, van Duin, Adri C. T., Morgan, Thomas, Tao, Shuxia
Publicado 2022

What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI(3)

por Pols, Mike, Hilpert, Tobias, Filot, Ivo A.W., van Duin, Adri C.T., Calero, Sofía, Tao, Shuxia
Publicado 2022

Aqueous phase conversion of CO(2) into acetic acid over thermally transformed MIL-88B catalyst

por Ahmad, Waqar, Koley, Paramita, Dwivedi, Swarit, Lakshman, Rajan, Shin, Yun Kyung, van Duin, Adri C. T., Shrotri, Abhijit, Tanksale, Akshat
Publicado 2023

Peel-and-Stick: Mechanism Study for Efficient Fabrication of Flexible/Transparent Thin-film Electronics

por Lee, Chi Hwan, Kim, Jae-Han, Zou, Chenyu, Cho, In Sun, Weisse, Jeffery M., Nemeth, William, Wang, Qi, van Duin, Adri C. T., Kim, Taek-Soo, Zheng, Xiaolin
Publicado 2013

From cellulose to kerogen: molecular simulation of a geological process

por Atmani, Lea, Bichara, Christophe, Pellenq, Roland J.-M., Van Damme, Henri, van Duin, Adri C. T., Raza, Zamaan, Truflandier, Lionel A., Obliger, Amaël, Kralert, Paul G., Ulm, Franz J., Leyssale, Jean-Marc
Publicado 2017

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

por Sang, Xiahan, Xie, Yu, Yilmaz, Dundar E., Lotfi, Roghayyeh, Alhabeb, Mohamed, Ostadhossein, Alireza, Anasori, Babak, Sun, Weiwei, Li, Xufan, Xiao, Kai, Kent, Paul R. C., van Duin, Adri C. T., Gogotsi, Yury, Unocic, Raymond R.
Publicado 2018

Graphene reinforced carbon fibers

por Gao, Zan, Zhu, Jiadeng, Rajabpour, Siavash, Joshi, Kaushik, Kowalik, Małgorzata, Croom, Brendan, Schwab, Yosyp, Zhang, Liwen, Bumgardner, Clifton, Brown, Kenneth R., Burden, Diana, Klett, James William, van Duin, Adri C. T., Zhigilei, Leonid V., Li, Xiaodong
Publicado 2020

Aqueous proton transfer across single-layer graphene

por Achtyl, Jennifer L., Unocic, Raymond R., Xu, Lijun, Cai, Yu, Raju, Muralikrishna, Zhang, Weiwei, Sacci, Robert L., Vlassiouk, Ivan V., Fulvio, Pasquale F., Ganesh, Panchapakesan, Wesolowski, David J., Dai, Sheng, van Duin, Adri C. T., Neurock, Matthew, Geiger, Franz M.
Publicado 2015