Comparative dataset of experimental and computational attributes of UV/vis absorption spectra

por Beard, Edward J., Sivaraman, Ganesh, Vázquez-Mayagoitia, Álvaro, Vishwanath, Venkatram, Cole, Jacqueline M.
Publicado 2019

“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties

por Medrano Sandonas, Leonardo, Hoja, Johannes, Ernst, Brian G., Vázquez-Mayagoitia, Álvaro, DiStasio, Robert A., Tkatchenko, Alexandre
Publicado 2023

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

por Hoja, Johannes, Medrano Sandonas, Leonardo, Ernst, Brian G., Vazquez-Mayagoitia, Alvaro, DiStasio Jr., Robert A., Tkatchenko, Alexandre
Publicado 2021

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

por Pelzer, Kenley M., Vázquez-Mayagoitia, Álvaro, Ratcliff, Laura E., Tretiak, Sergei, Bair, Raymond A., Gray, Stephen K., Van Voorhis, Troy, Larsen, Ross E., Darling, Seth B.
Publicado 2017

The Structure of Liquid and Amorphous Hafnia

por Gallington, Leighanne C., Ghadar, Yasaman, Skinner, Lawrie B., Weber, J. K. Richard, Ushakov, Sergey V., Navrotsky, Alexandra, Vazquez-Mayagoitia, Alvaro, Neuefeind, Joerg C., Stan, Marius, Low, John J., Benmore, Chris J.
Publicado 2017

Observation of site-selective chemical bond changes via ultrafast chemical shifts

por Al-Haddad, Andre, Oberli, Solène, González-Vázquez, Jesús, Bucher, Maximilian, Doumy, Gilles, Ho, Phay, Krzywinski, Jacek, Lane, Thomas J., Lutman, Alberto, Marinelli, Agostino, Maxwell, Timothy J., Moeller, Stefan, Pratt, Stephen T., Ray, Dipanwita, Shepard, Ron, Southworth, Stephen H., Vázquez-Mayagoitia, Álvaro, Walter, Peter, Young, Linda, Picón, Antonio, Bostedt, Christoph
Publicado 2022

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