Zobrazeno 1 - 10
of 159
pro vyhledávání: '"Eric J, Bylaska"'
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:
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:
Eric J. Bylaska, Duo Song, Nicholas P. Bauman, Karol Kowalski, Daniel Claudino, Travis S. Humble
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum co
Externí odkaz:
https://doaj.org/article/d7e21f5debc24ee58eb9baa1fef4725c
Autor:
John P. Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi, Aaron D. Kaplan, Duo Song, Eric J. Bylaska
Publikováno v:
The Journal of Physical Chemistry A. 127:384-389
The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, accurately describes equilibrium bonds that are normally correlated. Wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb8d7727d1c34ce11729a1a89eb98f38
https://doi.org/10.1021/acs.jpca.2c07590
https://doi.org/10.1021/acs.jpca.2c07590
Publikováno v:
Geochemical Transactions, Vol 18, Iss 1, Pp 1-14 (2017)
Abstract Background Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [α-Fe(OOH)]. Ab initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH
Externí odkaz:
https://doaj.org/article/11bd7556a0b74d84947dece2cc08572e
Autor:
Khadouja Harouaka, Kali Melby, Eric J. Bylaska, Richard M. Cox, Gregory C. Eiden, Amanda French, Eric W. Hoppe, Isaac J. Arnquist
Publikováno v:
Geostandards and Geoanalytical Research. 46:387-399
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68f5bc84abfc9000a1b37dc6e680dcb0
https://doi.org/10.1111/ggr.12429
https://doi.org/10.1111/ggr.12429
Publikováno v:
ACS Earth and Space Chemistry. 6:551-557
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a3aec7d01689bc86b5515a2e2715cda
https://doi.org/10.1021/acsearthspacechem.1c00375
https://doi.org/10.1021/acsearthspacechem.1c00375
Autor:
Eric J. Bylaska, Paul G. Tratnyek, Tifany L. Torralba-Sanchez, Kyle C. Edwards, David A. Dixon, Joseph J. Pignatello, Wenqing Xu
Publikováno v:
The journal of physical chemistry. A. 126(48)
Hydrolysis is a common transformation reaction that can affect the environmental fate of many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis of 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroaniline (DNAN) were investi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd2f49515db5cadc217286f3964d407b
https://pubmed.ncbi.nlm.nih.gov/36417759
https://pubmed.ncbi.nlm.nih.gov/36417759
Autor:
Eugene S. Ilton, Richard N. Collins, Cristiana L. Ciobanu, Nigel J. Cook, Max Verdugo-Ihl, Ashley D. Slattery, David J. Paterson, Sebastian T. Mergelsberg, Eric J. Bylaska, Kathy Ehrig
Publikováno v:
Environmental sciencetechnology. 56(16)
Characterizing the chemical state and physical disposition of uranium that has persisted over geologic time scales is key for modeling the long-term geologic sequestration of nuclear waste, accurate uranium-lead dating, and the use of uranium isotope
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85e9a02618c2369dd9a49e7283d9e564
https://pubmed.ncbi.nlm.nih.gov/35876701
https://pubmed.ncbi.nlm.nih.gov/35876701
Publikováno v:
Geochimica et Cosmochimica Acta. 291:79-91
A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe 2 + - Fe 3 + exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated ho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d2c9332a327ff356aec1f31c646f112
https://doi.org/10.1016/j.gca.2020.04.036
https://doi.org/10.1016/j.gca.2020.04.036