Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Stephen G. Dale"'
Publikováno v:
The Journal of Physical Chemistry C. 127:9295-9308
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1d9834950fcb45c583b93c5ca5b71f8
https://doi.org/10.1021/acs.jpcc.3c00675
https://doi.org/10.1021/acs.jpcc.3c00675
Publikováno v:
WIREs Computational Molecular Science. 13
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ffaddd8a998cac8a848237892baed427
https://doi.org/10.1002/wcms.1631
https://doi.org/10.1002/wcms.1631
In calculations based on density functional theory, the "HOMO-LUMO gap" (difference between the highest occupied and lowest unoccupied molecular orbital energies) is often used as a low-cost, ad hoc approximation for the lowest excitation energy. Her
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e3cdfea1f2d50529562b79340446dd5
https://doi.org/10.26434/chemrxiv-2022-786fk
https://doi.org/10.26434/chemrxiv-2022-786fk
Publikováno v:
The Journal of Chemical Physics. 156:014106
A property of exact density functional theory is linear fractional charge behavior as electrons are added or removed from a molecule. Typical density functional approximations (DFAs) exhibit delocalization error, which overstabilizes this fractional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19645f5987435daa81f6dfd01ae52b59
https://doi.org/10.1063/5.0067685
https://doi.org/10.1063/5.0067685
Autor:
Erin R. Johnson, Stephen G. Dale
Publikováno v:
The Journal of Physical Chemistry A. 122:9371-9391
Electrides are ionic substances in which the anionic species is stoichiometrically replaced with localized electrons that reside within crystal voids. Originally discovered in 1983, the past decade has seen a sharp rise in the number of known electri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cd1ea4043290f15f6547f0f79187553
https://doi.org/10.1021/acs.jpca.8b08548
https://doi.org/10.1021/acs.jpca.8b08548
Autor:
Christopher R. Taylor, Stephen G. Dale, Graeme M. Day, Luc M. LeBlanc, Axel D. Becke, Erin R. Johnson
Publikováno v:
Angewandte Chemie International Edition. 57:14906-14910
Dispersion-corrected density-functional theory (DFT-D) methods have become the workhorse of many computational protocols for molecular crystal structure prediction due to their efficiency and convenience. However, certain limitations of DFT, such as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa482b5fcea335689d469d74d86b989c
https://doi.org/10.1002/anie.201809381
https://doi.org/10.1002/anie.201809381
Publikováno v:
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
instname
Electrides are ionic solids in which cavity-trapped electrons act as anions. These materials have a number of unusual magnetic and electronic properties that originate from the free electrons local...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb7c2cccd2a257ea7af491e83c15d8e3
https://doi.org/10.1021/acs.jpcc.8b02125
https://doi.org/10.1021/acs.jpcc.8b02125
Autor:
Stephen G. Dale, Erin R. Johnson
Publikováno v:
Physical Chemistry Chemical Physics. 18:27326-27335
Electrides are a unique class of ionic solids in which the anions are stoichiometrically replaced by electrons localised within the crystal voids. In this work, we present the first density-functional calculations to successfully reproduce the known
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fddbd417319495d02270cc48774ce99
https://doi.org/10.1039/c6cp05345a
https://doi.org/10.1039/c6cp05345a
Publikováno v:
Chemical Physics. 531:110676
We introduce a database of 14 accurate bond dissociation energies (BDEs) of noble gas compounds. Reference CCSD(T)/CBS BDEs are obtained by means of W1 theory. We evaluate the performance of contemporary density functional theory (DFT), double-hybrid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a75f8533190665ff6e9b5f21e56990d4
https://doi.org/10.1016/j.chemphys.2019.110676
https://doi.org/10.1016/j.chemphys.2019.110676
Autor:
Erin R. Johnson, Stephen G. Dale
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(40)
The two-dimensional (2D) electrides are a highly unusual class of materials, possessing interstitial electron layers sandwiched between cationic atomic layers of the solid. In this work, density-functional theory, with the exchange-hole dipole moment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5bb645aa5e4a6be0321d4643be2662a
https://pubmed.ncbi.nlm.nih.gov/28971195
https://pubmed.ncbi.nlm.nih.gov/28971195