المؤلفون: Zimmermann, Yoel, Bazgir, Adib, Afzal, Zartashia, Agbere, Fariha, Ai, Qianxiang, Alampara, Nawaf, Al-Feghali, Alexander, Ansari, Mehrad, Antypov, Dmytro, Aswad, Amro, Bai, Jiaru, Baibakova, Viktoriia, Biswajeet, Devi Dutta, Bitzek, Erik, Bocarsly, Joshua D., Borisova, Anna, Bran, Andres M, Brinson, L. Catherine, Calderon, Marcel Moran, Canalicchio, Alessandro, Chen, Victor, Chiang, Yuan, Circi, Defne, Charmes, Benjamin, Chaudhary, Vikrant, Chen, Zizhang, Chiu, Min-Hsueh, Clymo, Judith, Dabhadkar, Kedar, Daelman, Nathan, Datar, Archit, de Jong, Wibe A., Evans, Matthew L., Fard, Maryam Ghazizade, Fisicaro, Giuseppe, Gangan, Abhijeet Sadashiv, George, Janine, Gonzalez, Jose D. Cojal, Götte, Michael, Gupta, Ankur K., Harb, Hassan, Hong, Pengyu, Ibrahim, Abdelrahman, Ilyas, Ahmed, Imran, Alishba, Ishimwe, Kevin, Issa, Ramsey, Jablonka, Kevin Maik, Jones, Colin, Josephson, Tyler R., Juhasz, Greg, Kapoor, Sarthak, Kang, Rongda, Khalighinejad, Ghazal, Khan, Sartaaj, Klawohn, Sascha, Kuman, Suneel, Ladines, Alvin Noe, Leang, Sarom, Lederbauer, Magdalena, Sheng-Lun, Liao, Liu, Hao, Liu, Xuefeng, Lo, Stanley, Madireddy, Sandeep, Maharana, Piyush Ranjan, Maheshwari, Shagun, Mahjoubi, Soroush, Márquez, José A., Mills, Rob, Mohanty, Trupti, Mohr, Bernadette, Moosavi, Seyed Mohamad, Moßhammer, Alexander, Naghdi, Amirhossein D., Naik, Aakash, Narykov, Oleksandr, Näsström, Hampus, Nguyen, Xuan Vu, Ni, Xinyi, O'Connor, Dana, Olayiwola, Teslim, Ottomano, Federico, Ozhan, Aleyna Beste, Pagel, Sebastian, Parida, Chiku, Park, Jaehee, Patel, Vraj, Patyukova, Elena, Petersen, Martin Hoffmann, Pinto, Luis, Pizarro, José M., Plessers, Dieter, Pradhan, Tapashree, Pratiush, Utkarsh, Puli, Charishma, Qin, Andrew, Rajabi, Mahyar, Ricci, Francesco, Risch, Elliot, Ríos-García, Martiño, Roy, Aritra, Rug, Tehseen, Sayeed, Hasan M, Scheidgen, Markus, Schilling-Wilhelmi, Mara, Schloz, Marcel, Schöppach, Fabian, Schumann, Julia, Schwaller, Philippe, Schwarting, Marcus, Sharlin, Samiha, Shen, Kevin, Shi, Jiale, Si, Pradip, D'Souza, Jennifer, Sparks, Taylor, Sudhakar, Suraj, Talirz, Leopold, Tang, Dandan, Taran, Olga, Terboven, Carla, Tropin, Mark, Tsymbal, Anastasiia, Ueltzen, Katharina, Unzueta, Pablo Andres, Vasan, Archit, Vinchurkar, Tirtha, Vo, Trung, Vogel, Gabriel, Völker, Christoph, Weinreich, Jan, Yang, Faradawn, Zaki, Mohd, Zhang, Chi, Zhang, Sylvester, Zhang, Weijie, Zhu, Ruijie, Zhu, Shang, Janssen, Jan, Li, Calvin, Foster, Ian, Blaiszik, Ben

مصطلحات موضوعية: Computer Science - Machine Learning, Condensed Matter - Materials Science, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2411.15221

المؤلفون: Wang, Yuanheng, Hait, Diptarka, Unzueta, Pablo A., Zhang, Juncheng Harry, Martínez, Todd J.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2410.22278

المؤلفون: Hait, Diptarka, Lahana, Dean, Fajen, O. Jonathan, Paz, Amiel S. P., Unzueta, Pablo A., Rana, Bhaskar, Lu, Lixin, Wang, Yuanheng, Martinez, Todd J.

المصدر: J. Chem. Phys. 160, 244101 (2024)

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2402.10710

المؤلفون: Beran, Gregory J. O., Cook, Cameron J., Unzueta, Pablo A.

المصدر: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials; Dec2024, Vol. 80 Issue 6, p606-619, 14p

مصطلحات موضوعية: DENSITY functionals, PERTURBATION theory, NATURAL orbitals, DISCREPANCY theorem, CRYSTAL structure

المؤلفون: Unzueta, Pablo

مصطلحات موضوعية: Physical chemistry, Computational chemistry, Computational Chemistry, density functional theory, Fragment methods, Machine Learning, NMR, shift prediction

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8m14771w

المؤلفون: Hunnisett, Lily M, Francia, Nicholas, Nyman, Jonas, Abraham, Nathan S, Aitipamula, Srinivasulu, Alkhidir, Tamador, Almehairbi, Mubarak, Anelli, Andrea, Anstine, Dylan M, Anthony, John E, Arnold, Joseph E, Bahrami, Faezeh, Bellucci, Michael A, Beran, Gregory JO, Bhardwaj, Rajni M, Bianco, Raffaello, Bis, Joanna A, Boese, A Daniel, Bramley, James, Braun, Doris E, Butler, Patrick WV, Cadden, Joseph, Carino, Stephen, Červinka, Ctirad, Chan, Eric J, Chang, Chao, Clarke, Sarah M, Coles, Simon J, Cook, Cameron J, Cooper, Richard I, Darden, Tom, Day, Graeme M, Deng, Wenda, Dietrich, Hanno, DiPasquale, Antonio, Dhokale, Bhausaheb, van Eijck, Bouke P, Elsegood, Mark RJ, Firaha, Dzmitry, Fu, Wenbo, Fukuzawa, Kaori, Galanakis, Nikolaos, Goto, Hitoshi, Greenwell, Chandler, Guo, Rui, Harter, Jürgen, Helfferich, Julian, Hoja, Johannes, Hone, John, Hong, Richard, Hušák, Michal, Ikabata, Yasuhiro, Isayev, Olexandr, Ishaque, Ommair, Jain, Varsha, Jin, Yingdi, Jing, Aling, Johnson, Erin R, Jones, Ian, Jose, KV Jovan, Kabova, Elena A, Keates, Adam, Kelly, Paul F, Klimeš, Jiří, Kostková, Veronika, Li, He, Lin, Xiaolu, List, Alexander, Liu, Congcong, Liu, Yifei Michelle, Liu, Zenghui, Lončarić, Ivor, Lubach, Joseph W, Ludík, Jan, Maryewski, Alexander A, Marom, Noa, Matsui, Hiroyuki, Mattei, Alessandra, Mayo, R Alex, Melkumov, John W, Mladineo, Bruno, Mohamed, Sharmarke, Momenzadeh Abardeh, Zahrasadat, Muddana, Hari S, Nakayama, Naofumi, Nayal, Kamal Singh, Neumann, Marcus A, Nikhar, Rahul, Obata, Shigeaki, O'Connor, Dana, Oganov, Artem R, Okuwaki, Koji, Otero-de-la-Roza, Alberto, Parkin, Sean, Parunov, Antonio, Podeszwa, Rafał, Price, Alastair JA, Price, Louise S, Price, Sarah L, Probert, Michael R, Pulido, Angeles, Ramteke, Gunjan Rajendra, Rehman, Atta Ur, Reutzel-Edens, Susan M, Rogal, Jutta, Ross, Marta J, Rumson, Adrian F, Sadiq, Ghazala, Saeed, Zeinab M, Salimi, Alireza, Sasikumar, Kiran, Sekharan, Sivakumar, Shankland, Kenneth, Shi, Baimei, Shi, Xuekun, Shinohara, Kotaro, Skillman, A Geoffrey, Song, Hongxing, Strasser, Nina, van de Streek, Jacco, Sugden, Isaac J, Sun, Guangxu, Szalewicz, Krzysztof, Tan, Lu, Tang, Kehan, Tarczynski, Frank, Taylor, Christopher R, Tkatchenko, Alexandre, Touš, Petr, Tuckerman, Mark E, Unzueta, Pablo A, Utsumi, Yohei, Vogt-Maranto, Leslie, Weatherston, Jake, Wilkinson, Luke J, Willacy, Robert D, Wojtas, Lukasz, Woollam, Grahame R, Yang, Yi, Yang, Zhuocen, Yonemochi, Etsuo, Yue, Xin, Zeng, Qun, Zhou, Tian, Zhou, Yunfei, Zubatyuk, Roman, Cole, Jason C

مصطلحات موضوعية: Cambridge Structural Database, blind test, crystal structure prediction, lattice energy, polymorphism

وصف الملف: text/xml; application/pdf

Relation: https://www.repository.cam.ac.uk/handle/1810/375107

الاتاحة: https://www.repository.cam.ac.uk/handle/1810/375107

المؤلفون: Hait, Diptarka, Lahana, Dean, Fajen, O. Jonathan, Paz, Amiel S. P., Unzueta, Pablo A., Rana, Bhaskar, Lu, Lixin, Wang, Yuanheng, Kjønstad, Eirik F., Koch, Henrik, Martinez, Todd J.

Relation: https://doi.org/10.5281/zenodo.11159626; https://doi.org/10.5281/zenodo.11159627; oai:zenodo.org:11159627

الاتاحة: https://doi.org/10.5281/zenodo.11159627

المؤلفون: Holm, Soren, Unzueta, Pablo A., Thompson, Keiran, Martínez, Todd J.

المساهمون: Division of Chemistry, Office of Naval Research

المصدر: Journal of Chemical Theory and Computation ; volume 19, issue 14, page 4474-4483 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.2c01298
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01298

المؤلفون: Unzueta, Pablo A., Greenwell, Chandler S., Beran, Gregory J. O.

المساهمون: Division of Chemistry

المصدر: Journal of Chemical Theory and Computation ; volume 17, issue 2, page 826-840 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.0c00979
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00979

المؤلفون: Unzueta, Pablo A., Beran, Gregory J. O.

المساهمون: National Institutes of Health, National Science Foundation

المصدر: Journal of Computational Chemistry ; volume 41, issue 26, page 2251-2265 ; ISSN 0192-8651 1096-987X

الاتاحة: http://dx.doi.org/10.1002/jcc.26388
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26388
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.26388
https://onlinelibrary.wiley.com/doi/am-pdf/10.1002/jcc.26388

المؤلفون: Dračínský, Martin, Unzueta, Pablo, Beran, Gregory J. O.

المساهمون: National Science Foundation, Grantová Agentura České Republiky

المصدر: Physical Chemistry Chemical Physics ; volume 21, issue 27, page 14992-15000 ; ISSN 1463-9076 1463-9084

الاتاحة: http://dx.doi.org/10.1039/c9cp01666j
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01666J

المؤلفون: Unzueta, Pablo

المساهمون: Flores, Francis

مصطلحات موضوعية: Kinetic Study, psuedo-first, spectrscopy, reaction

Relation: http://hdl.handle.net/10211.3/165004

الاتاحة: http://hdl.handle.net/10211.3/165004