Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations by Zhang, Weiwei, Chen, Xing, van Duin, Adri C. T

Get full text

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion by Weismiller, Michael R, Duin, Adri C. T. van, Lee, Jongguen, Yetter, Richard A

Get full text

Growth of Stable Surface Oxides on Pt(111) at Near‐Ambient Pressures by Fantauzzi, Donato, Krick Calderón, Sandra, Mueller, Jonathan E., Grabau, Mathias, Papp, Christian, Steinrück, Hans‐Peter, Senftle, Thomas P., van Duin, Adri C. T., Jacob, Timo

Get full text

Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures by Zhang, Bo, van Duin, Adri C. T, Johnson, J Karl

Get full text

Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field by Neyts, Erik C, van Duin, Adri C. T, Bogaerts, Annemie

Get full text

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field by Kowalik, Malgorzata, Ashraf, Chowdhury, Damirchi, Behzad, Akbarian, Dooman, Rajabpour, Siavash, van Duin, Adri C. T

Get full text

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases by van Duin, Adri C. T, Bryantsev, Vyacheslav S, Diallo, Mamadou S, Goddard, William A, Rahaman, Obaidur, Doren, Douglas J, Raymand, David, Hermansson, Kersti

Get full text

Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study by Yue, Da-Chuan, Ma, Tian-Bao, Hu, Yuan-Zhong, Yeon, Jejoon, van Duin, Adri C. T, Wang, Hui, Luo, Jianbin

Get full text

A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments by Lotfi, Roghayyeh, Naguib, Michael, Yilmaz, Dundar E, Nanda, Jagjit, van Duin, Adri C. T

Get full text

Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation by Kim, Sung-Yup, Ostadhossein, Alireza, van Duin, Adri C. T, Xiao, Xingcheng, Gao, Huajian, Qi, Yue

Get full text

How to characterize interfacial load transfer in spiral carbon-based nanostructure-reinforced nanocomposites: is this a geometry-dependent process? by Sharifian, Ali, Baghani, Mostafa, Odegard, Gregory M, Wu, Jianyang, van Duin, Adri C. T, Baniassadi, Majid

Get full text

Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory by Yang, Yongjian, Wilkinson, Collin J, Lee, Kuo-Hao, Doss, Karan, Bennett, Thomas D, Shin, Yun Kyung, van Duin, Adri C. T, Mauro, John C

Get full text

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation by Shin, Yun Kyung, Kwak, Hyunwook, Zou, Chenyu, Vasenkov, Alex V, van Duin, Adri C. T

Get full text

Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution by Monti, Susanna, van Duin, Adri C. T, Kim, Sung-Yup, Barone, Vincenzo

Get full text

Investigating the Accuracy of Water Models through the Van Hove Correlation Function by Matsumoto, Ray A, Thompson, Matthew W, Vuong, Van Quan, Zhang, Weiwei, Shinohara, Yuya, van Duin, Adri C. T, Kent, Paul R. C, Irle, Stephan, Egami, Takeshi, Cummings, Peter T

Get full text

Correction: Self-limiting stoichiometry in SnSe thin films by Chin, Jonathan R, Frye, Marshall B, Liu, Derrick Shao-Heng, Hilse, Maria, Graham, Ian C, Shallenberger, Jeffrey, Wang, Ke, Engel-Herbert, Roman, Wang, Mengyi, Shin, Yun Kyung, Nayir, Nadire, van Duin, Adri C. T, Garten, Lauren M

Get full text

Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation by Senftle, Thomas P, Meyer, Randall J, Janik, Michael J, van Duin, Adri C T

Get full text

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene by Srinivasan, Sriram Goverapet, van Duin, Adri C. T, Ganesh, P

Get full text

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field by Chenoweth, Kimberly, Cheung, Sam, van Duin, Adri C. T, Goddard, William A, Kober, Edward M

Get full text

From cellulose to kerogen: molecular simulation of a geological process by 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

Get full text