Zobrazeno 1 - 10
of 92
pro vyhledávání: '"William Glover"'
Publikováno v:
In The Knee August 2022 37:95-102
Publikováno v:
Journal of Chemical Theory and Computation. 18:6826-6839
A common strategy to exploring the properties and reactivity of complex systems is to use quantum mechanics/molecular mechanics (QM/MM) embedding, wherein a QM region is defined and treated with electronic structure theory and the remainder of the sy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de530d2d653348007e4d2650cccda9ec
https://doi.org/10.1021/acs.jctc.2c00662
https://doi.org/10.1021/acs.jctc.2c00662
Publikováno v:
Interlending & Document Supply, 2016, Vol. 44, Issue 1, pp. 27-30.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/ILDS-11-2015-0037
Autor:
William Glover
Charting Northern Waters also offers a detailed review of Russian hydrography on their northern coast from 1900 to 1940 and an in-depth discussion of American oceanographic work in the north in 1951. Other topics include the Labrador survey of HMS Ch
Autor:
Amiel Paz, William Glover
We present efficient analytical gradients of property-based diabatic states and couplings using a Lagrangian formalism. Unlike previous formulations, the method achieves a computational scaling that is independent of the number of adiabatic states us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2898d05badfbcf65d5f328986f64649e
https://doi.org/10.26434/chemrxiv-2023-rbv43
https://doi.org/10.26434/chemrxiv-2023-rbv43
Publikováno v:
Nature Communications. 13
The Hohenberg-Kohn theorem of density-functional theory establishes the existence of a bijection between the ground-state electron density and the external potential of a many-body system. This guarantees a one-to-one map from the electron density to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7811e84238e00a7cd7130d496e878dae
https://doi.org/10.1038/s41467-022-34436-w
https://doi.org/10.1038/s41467-022-34436-w
The Hohenberg-Kohn theorem of density functional theory establishes the existence of a bijection between the ground-state electron density and the external potential of a many-body system. This guarantees a one-to-one map from the electron density to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f295a19973d52e91bdb22e51ab88813
https://doi.org/10.26434/chemrxiv-2022-fkcqg
https://doi.org/10.26434/chemrxiv-2022-fkcqg
The X-ray absorption spectrum (XAS) of the hydrated electron (e−(aq)) has been simulated using time- dependent density functional theory with a quantum mechanics/molecular mechanics description. A unique XAS peak at 533 eV is observed with an energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc55683cc7381c537526cde1e6807699
https://doi.org/10.26434/chemrxiv-2022-qmhlj
https://doi.org/10.26434/chemrxiv-2022-qmhlj
Autor:
William Glover
Publikováno v:
The Northern Mariner / Le marin du nord. 30:419-448
Samuel Plimsoll was an advocate and agitator for improving safety at sea, best known for the load line mark on ships’ sides. He also campaigned for better safety of hazardous grain cargoes. But he suffered from an impetuous character, a lack of kno
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76705f2f2d2d60cc6c5fd4cce84a7cb6
https://doi.org/10.25071/2561-5467.43
https://doi.org/10.25071/2561-5467.43
Autor:
William Glover
Publikováno v:
The Northern Mariner / Le marin du nord. 30:i-iv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4949fe4f84479094b5281a90fe4d8ddb
https://doi.org/10.25071/2561-5467.40
https://doi.org/10.25071/2561-5467.40