Zobrazeno 1 - 10
of 121
pro vyhledávání: '"Sanders, Jacob N."'
Autor:
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, KJ, Foster, Ian, White, Andrew D., Blaiszik, Ben
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article c
Externí odkaz:
http://arxiv.org/abs/2306.06283
We explored how steric effects influence the rate of hydrogen atom transfer (HAT) reactions between oxyradicals and alkanes. Quantum chemical computations of transition states show that activation barriers and reaction enthalpies are both influenced
Externí odkaz:
http://arxiv.org/abs/2211.12609
Autor:
McNaught, Kevin J., Kuatsjah, Eugene, Zahn, Michael, Prates, Érica T., Shao, Huiling, Bentley, Gayle J., Pickford, Andrew R., Gruber, Josephine N., Hestmark, Kelley V., Jacobson, Daniel A., Poirier, Brenton C., Ling, Chen, San Marchi, Myrsini, Michener, William E., Nicora, Carrie D., Sanders, Jacob N., Szostkiewicz, Caralyn J., Veličković, Dušan, Zhou, Mowei, Munoz, Nathalie, Kim, Young-Mo, Magnuson, Jon K., Burnum-Johnson, Kristin E., Houk, K.N., McGeehan, John E., Johnson, Christopher W., Beckham, Gregg T.
Publikováno v:
In Metabolic Engineering March 2023 76:193-203
Autor:
Sanders, Jacob N.
Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, compressed sensing is an emerge
Externí odkaz:
http://nrs.harvard.edu/urn-3:HUL.InstRepos:33493432
Autor:
Jinich, Adrian, Sanchez-Lengeling, Benjamin, Ren, Haniu, Goldford, Joshua E., Noor, Elad, Sanders, Jacob N., Segrè, Daniel, Aspuru-Guzik, Alán
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2020 Dec . 117(52), 32910-32918.
Externí odkaz:
https://www.jstor.org/stable/27006511
Signal processing techniques have been developed that use different strategies to bypass the Nyquist sampling theorem in order to recover more information than a traditional discrete Fourier transform. Here we examine three such methods: filter diago
Externí odkaz:
http://arxiv.org/abs/1502.06579
A sparse-sampling approach for the fast computation of matrices: application to molecular vibrations
This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a matrix constitutes the compu
Externí odkaz:
http://arxiv.org/abs/1410.4848
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Autor:
Markovich, Thomas, Blau, Samuel M., Parkhill, John, Kreisbeck, Christoph, Sanders, Jacob N., Andrade, Xavier, Aspuru-Guzik, Alán
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at least as challenging to construct as models for the quantum systems t
Externí odkaz:
http://arxiv.org/abs/1307.4407
Akademický článek
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