Zobrazeno 1 - 10
of 445
pro vyhledávání: '"Kevin M Rosso"'
Publikováno v:
Materials Theory, Vol 4, Iss 1, Pp 1-31 (2020)
Abstract An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band stru
Externí odkaz:
https://doaj.org/article/6c34bb3787174550af6f895fa5d68331
Autor:
Hsiu-Wen Wang, Emily T. Nienhuis, Trent R. Graham, Maxime Pouvreau, Jacob G. Reynolds, Mark Bowden, Gregory K. Schenter, James J. De Yoreo, Kevin M. Rosso, Carolyn I. Pearce
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-10 (2024)
Abstract Aluminum hydroxide polymorphs are of widespread importance yet their kinetics of nucleation and growth remain beyond the reach of current models. Here we attempt to unveil the reaction processes underlying the polymorphs formation at high ch
Externí odkaz:
https://doaj.org/article/9503dc9abd68488981283a8d062bc470
Autor:
Guomin Zhu, Benjamin A. Legg, Michel Sassi, Xinran Liang, Meirong Zong, Kevin M. Rosso, James J. De Yoreo
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-11 (2023)
Abstract Crystal dissolution, which is a fundamental process in both natural and technological settings, has been predominately viewed as a process of ion-by-ion detachment into a surrounding solvent. Here we report a mechanism of dissolution by part
Externí odkaz:
https://doaj.org/article/798d7b9a9c404d538f196ec88e249a19
Autor:
Juan eLiu, Zheming eWang, Sara M Belchik, Marcus J Edwards, Chongxuan eLiu, David W Kennedy, Eric D Merkley, Mary S Lipton, Julea N Butt, David J Richardson, John M Zachara, James K Fredrickson, Kevin M Rosso, Liang eShi
Publikováno v:
Frontiers in Microbiology, Vol 3 (2012)
The Gram-negative bacterium Sideroxydans lithotrophicus ES-1 (ES-1) grows on FeCO3 or FeS at oxic-anoxic interfaces at circumneutral pH, and the ES-1-mediated Fe(II) oxidation occurs extracellularly. However, the molecular mechanisms underlying ES-1
Externí odkaz:
https://doaj.org/article/9938af60172444f6956d62f1a431548a
Autor:
Liang eShi, Kevin M Rosso, Thomas A Clarke, David J Richardson, John M Zachara, James K Fredrickson
Publikováno v:
Frontiers in Microbiology, Vol 3 (2012)
In the absence of O2 and other electron acceptors, the Gram-negative bacterium Shewanella oneidensis MR-1 can use ferric [Fe(III)] (oxy)(hydr)oxide minerals as the terminal electron acceptors for anaerobic respiration. At circumneutral pH and in the
Externí odkaz:
https://doaj.org/article/1fcfaa8281f1443296e58091179bda8f
Autor:
Duo Song, Nicholas P. Bauman, Guen Prawiroatmodjo, Bo Peng, Cassandra Granade, Kevin M. Rosso, Guang Hao Low, Martin Roetteler, Karol Kowalski, Eric J. Bylaska
Publikováno v:
Materials Theory, Vol 7, Iss 1, Pp 1-34 (2023)
Abstract A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed, and it was validated using full configuration interaction (FCI) calculations,
Externí odkaz:
https://doaj.org/article/f5a7e22e36f6434e92af80fb3a09fb63
Publikováno v:
American Mineralogist. 108:1109-1116
Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling
Autor:
José Leobardo Bañuelos, Eric Borguet, Gordon E. Brown, Randall T. Cygan, James J. DeYoreo, Patricia M. Dove, Marie-Pierre Gaigeot, Franz M. Geiger, Julianne M. Gibbs, Vicki H. Grassian, Anastasia G. Ilgen, Young-Shin Jun, Nadine Kabengi, Lynn Katz, James D. Kubicki, Johannes Lützenkirchen, Christine V. Putnis, Richard C. Remsing, Kevin M. Rosso, Gernot Rother, Marialore Sulpizi, Mario Villalobos, Huichun Zhang
Publikováno v:
Chemical Reviews. 123:6413-6544
Autor:
Trent R. Graham, Maxime Pouvreau, Rafal Gorniak, Hsiu-Wen Wang, Emily T. Nienhuis, Quin R.S. Miller, Jian Liu, Micah P. Prange, Gregory K. Schenter, Carolyn I. Pearce, Kevin M. Rosso, Aurora E. Clark
Publikováno v:
Journal of Colloid and Interface Science. 637:326-339
Publikováno v:
The Journal of Physical Chemistry C. 127:7389-7401