Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics

por Gomes, Niladri, Williams-Young, David B., de Jong, Wibe A.
Publicado 2023

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language

por de Jong, Wibe A, Walker, Andrew M, Hanwell, Marcus D
Publicado 2013

Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations

por Brown, David M. L., Cho, Herman, de Jong, Wibe A.
Publicado 2016

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application

por Hanwell, Marcus D., de Jong, Wibe A., Harris, Christopher J.
Publicado 2017

Exploring finite temperature properties of materials with quantum computers

por Powers, Connor, Bassman Oftelie, Lindsay, Camps, Daan, de Jong, Wibe A.
Publicado 2023

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

por Williams-Young, David B., de Jong, Wibe A., van Dam, Hubertus J. J., Yang, Chao
Publicado 2020

A Perspective on Sustainable Computational Chemistry Software Development and Integration

por Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders M. N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Publicado 2023

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

por Jablonka, Kevin Maik, Ai, Qianxiang, Al-Feghali, Alexander, Badhwar, Shruti, Bocarsly, Joshua D., Bran, Andres M., Bringuier, Stefan, Brinson, L. Catherine, Choudhary, Kamal, Circi, Defne, Cox, Sam, de Jong, Wibe A., Evans, Matthew L., Gastellu, Nicolas, Genzling, Jerome, Gil, María Victoria, Gupta, Ankur K., Hong, Zhi, Imran, Alishba, Kruschwitz, Sabine, Labarre, Anne, Lála, Jakub, Liu, Tao, Ma, Steven, Majumdar, Sauradeep, Merz, Garrett W., Moitessier, Nicolas, Moubarak, Elias, Mouriño, Beatriz, Pelkie, Brenden, Pieler, Michael, Ramos, Mayk Caldas, Ranković, Bojana, Rodriques, Samuel G., Sanders, Jacob N., Schwaller, Philippe, Schwarting, Marcus, Shi, Jiale, Smit, Berend, Smith, Ben E., Van Herck, Joren, Völker, Christoph, Ward, Logan, Warren, Sean, Weiser, Benjamin, Zhang, Sylvester, Zhang, Xiaoqi, Zia, Ghezal Ahmad, Scourtas, Aristana, Schmidt, K. J., Foster, Ian, White, Andrew D., Blaiszik, Ben
Publicado 2023