Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study

por Long, Zhuoran, Tuckerman, Mark E.
Publicado 2023

OH(−) and H(3)O(+) Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics

por Zelovich, Tamar, Tuckerman, Mark E.
Publicado 2021

Machine learning electronic structure methods based on the one-electron reduced density matrix

por Shao, Xuecheng, Paetow, Lukas, Tuckerman, Mark E., Pavanello, Michele
Publicado 2023

A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates

por Hong, Richard S., Mattei, Alessandra, Sheikh, Ahmad Y., Tuckerman, Mark E.
Publicado 2022

Machine learning the Hohenberg-Kohn map for molecular excited states

por Bai, Yuanming, Vogt-Maranto, Leslie, Tuckerman, Mark E., Glover, William J.
Publicado 2022

Quantum chemical accuracy from density functional approximations via machine learning

por Bogojeski, Mihail, Vogt-Maranto, Leslie, Tuckerman, Mark E., Müller, Klaus-Robert, Burke, Kieron
Publicado 2020

Bypassing the Kohn-Sham equations with machine learning

por Brockherde, Felix, Vogt, Leslie, Li, Li, Tuckerman, Mark E., Burke, Kieron, Müller, Klaus-Robert
Publicado 2017

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

por Shtukenberg, Alexander G., Zhu, Qiang, Carter, Damien J., Vogt, Leslie, Hoja, Johannes, Schneider, Elia, Song, Hongxing, Pokroy, Boaz, Polishchuk, Iryna, Tkatchenko, Alexandre, Oganov, Artem R., Rohl, Andrew L., Tuckerman, Mark E., Kahr, Bart
Publicado 2017

Functionalization of semiconductor surfaces

por Tao, Feng, Bernasek, S L, Yuan, Zhu, Ying, Wei Cai, Qu, Yongquan, Han, Keli, Wong, Keith T, Bent, Stacey F, Teplyakov, Andrew V, Yong, Kian Soon, Xu, Guo-Qin, Min, Young Hwan, Tuckerman, Mark E, Zhang, Yanli, Hossain, Zakir, Kawai, Maki, Aureau, Damien, Chabal, Yves J, O'Leary, Leslie E, Johansson, Erik, Lewis, Nathan S, Hamers, Robert J
Publicado 2012

Report on the sixth blind test of organic crystal structure prediction methods

por Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswata, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., van den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Christina-Anna, Gee, Thomas S., de Gelder, René, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W. M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniël T., Kendrick, John, de Klerk, Niek J. J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J. J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artëm E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szalewicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, Groom, Colin R.
Publicado 2016