Zobrazeno 1 - 10
of 3 315
pro vyhledávání: '"Advincula, A."'
Autor:
Ravindra, Pavan, Advincula, Xavier R., Shi, Benjamin X., Coles, Samuel W., Michaelides, Angelos, Kapil, Venkat
Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulations, we study the role of nuclear quantum effects in inducing this sup
Externí odkaz:
http://arxiv.org/abs/2410.03272
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that the water-air interface is acidic, a critical knowledge gap exist
Externí odkaz:
http://arxiv.org/abs/2408.04487
Autor:
Kaur, Harveen, Della Pia, Flaviano, Batatia, Ilyes, Advincula, Xavier R., Shi, Benjamin X., Lan, Jinggang, Csányi, Gábor, Michaelides, Angelos, Kapil, Venkat
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy -- even with the aid of machine learning potentials -- is
Externí odkaz:
http://arxiv.org/abs/2405.20217
Autor:
Chen, Jihua, Yuan, Yue, Ziabari, Amir Koushyar, Xu, Xuan, Zhang, Honghai, Christakopoulos, Panagiotis, Bonnesen, Peter V., Ivanov, Ilia N., Ganesh, Panchapakesan, Wang, Chen, Jaimes, Karen Patino, Yang, Guang, Kumar, Rajeev, Sumpter, Bobby G., Advincula, Rigoberto
Artificial Intelligence (AI) approaches are increasingly being applied to more and more domains of Science, Engineering, Chemistry, and Industries to not only improve efficiencies and enhance productivity, but also enable new capabilities. The new op
Externí odkaz:
http://arxiv.org/abs/2405.01520
Autor:
Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor
Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and hum
Externí odkaz:
http://arxiv.org/abs/2401.00096
Ion complexes hold the key for various energy transfer and communication systems in nature and industries. Achieving controllable mechanical and electrical properties in these complex systems is highly desirable but remains challenging. In this work,
Externí odkaz:
http://arxiv.org/abs/2312.14170
Autor:
Ravindra, Pavan, Advincula, Xavier R., Schran, Christoph, Michaelides, Angelos, Kapil, Venkat
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in pro
Externí odkaz:
http://arxiv.org/abs/2312.01340
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-9 (2024)
Abstract The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulti
Externí odkaz:
https://doaj.org/article/3f89893d4dd8421a95db463139983f24
Autor:
Mark Bedoya Ulla, Ma Jenny C. Advincula, Christine Dawn S. Mombay, Harriette Mae A. Mercullo, Joseph P. Nacionales, Antonia D. Entino-Señorita
Publikováno v:
Computers and Education: Artificial Intelligence, Vol 7, Iss , Pp 100314- (2024)
Recent studies have recognized the potential and drawbacks of using generative artificial intelligence (GenAI), especially ChatGPT, in education. However, studies exploring the possibility of GenAI tools in language education are scarce from the pers
Externí odkaz:
https://doaj.org/article/b1e61e30f59f4ab9bf163ebb66d67021
Autor:
Advincula, Rigoberto1 (AUTHOR) radvincu@utk.edu, Bowman, Christopher2 (AUTHOR) christopher.bowman@colorado.edu, Smith, Dennis3 (AUTHOR), Schoch Jr., Karl4 (AUTHOR) k.eric.schoch@ngc.com, Adams, Tina5 (AUTHOR), Stewart, Cathy6 (AUTHOR), Judovits, Lawrence7 (AUTHOR), Pilato, Louis8 (AUTHOR) lapilato@optonline.net
Publikováno v:
Polymers (20734360). Oct2024, Vol. 16 Issue 19, p2844. 79p.