Zobrazeno 1 - 10
of 912
pro vyhledávání: '"Sutton Christopher"'
Autor:
Kelley, Michelle M., Quinton, Joshua, Fazel, Kamron, Karimitari, Nima, Sutton, Christopher, Sundararaman, Ravishankar
Publikováno v:
J. Chem. Phys. 161, 144101 (2024)
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact functional is hi
Externí odkaz:
http://arxiv.org/abs/2405.20270
Autor:
Tezak, Cooper, Clary, Jacob, Gerits, Sophie, Quinton, Joshua, Rich, Benjamin, Singstock, Nicholas, Alherz, Abdulaziz, Aubry, Taylor, Clark, Struan, Hurst, Rachel, Del Ben, Mauro, Sutton, Christopher, Sundararaman, Ravishankar, Musgrave, Charles, Vigil-Fowler, Derek
We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calc
Externí odkaz:
http://arxiv.org/abs/2405.20239
Autor:
Barlow, Jill
Publikováno v:
Tempo, 2010 Oct 01. 64(254), 64-65.
Externí odkaz:
https://www.jstor.org/stable/40928912
Autor:
Karimitari, Nima, Baldwin, William J., Muller, Evan W., Bare, Zachary J. L., Kennedy, W. Joshua, Csányi, Gábor, Sutton, Christopher
Low dimensional hybrid organic-inorganic perovskites (HOIPs) represent a promising class of electronically active materials for both light absorption and emission. The design space of HOIPs is extremely large, since a diverse space of organic cations
Externí odkaz:
http://arxiv.org/abs/2403.06955
Autor:
Gupta, Dipannoy Das, Bare, Zachary J. L., Yew, Suxuen, Adhikari, Santosh, DeCost, Brian, Zhang, Qi, Musgrave, Charles, Sutton, Christopher
We combine graph neural networks (GNN) with an inexpensive and reliable structure generation approach based on the bond-valence method (BVM) to train accurate machine learning models for screening 222,960 halide perovskites using statistical estimate
Externí odkaz:
http://arxiv.org/abs/2401.10998
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
Autor:
Weinreich, Spencer
Publikováno v:
The Oxford Dictionary of the Christian Church, 4 ed., 2022.
Externí odkaz:
http://www.oxfordreference.com/view/10.1093/acref/9780199642465.001.0001/acref-9780199642465-e-6951
This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25 properties tha
Externí odkaz:
http://arxiv.org/abs/2307.07609
Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families.
Externí odkaz:
http://arxiv.org/abs/2306.12272
Autor:
Fazel, Kamron, Karimitari, Nima, Shah, Tanooj, Sutton, Christopher, Sundararaman, Ravishankar
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics simulations have b
Externí odkaz:
http://arxiv.org/abs/2306.00970