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pro vyhledávání: '"McKemmish, LK"'
© Published under licence by IOP Publishing Ltd. Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state trans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______363::8782236150d554d178eba7190a0150d4
https://hdl.handle.net/10453/125595
https://hdl.handle.net/10453/125595
This journal is © the Owner Societies 2015. Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and th
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https://explore.openaire.eu/search/publication?articleId=od_______363::ad9cc1f38e807503aa0333cdf7c7ff11
https://hdl.handle.net/10453/42192
https://hdl.handle.net/10453/42192
This journal is © the Owner Societies 2015. While diabatic approaches are ubiquitous for the understanding of electron-transfer reactions and have been mooted as being of general relevance, alternate applications have not been able to unify the same
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______363::9efefd3cd9513c334f959fa10aa9a1cb
https://hdl.handle.net/10453/42190
https://hdl.handle.net/10453/42190
This journal is © the Owner Societies. Entanglement is sometimes regarded as the quintessential measure of the quantum nature of a system and its significance for the understanding of coupled electronic and vibrational motions in molecules has been
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______363::02291844ed5c26b550a2602536489fb9
https://hdl.handle.net/10453/42189
https://hdl.handle.net/10453/42189
© 2015 the Owner Societies. Ammonia adopts sp3 hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______363::eb27047a019d7fed0920728f9dbaf77c
https://hdl.handle.net/10453/42191
https://hdl.handle.net/10453/42191
Quantum computer elements are often designed and tested using molecular or nanoscopic components that form registers of qubits in which memory is stored and information processed. Often such registers are probed and manipulated using frequency-based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______363::fee954cd3e6ca5587058be021113a502
https://hdl.handle.net/10453/28190
https://hdl.handle.net/10453/28190
Recent detections of thermal inversions in the dayside atmospheres of some hot Jupiters are motivating new avenues to understand the interplay between their temperature structures and other atmospheric conditions. In particular, TiO has long been pro
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https://explore.openaire.eu/search/publication?articleId=doi_________::9fe817ac58717128155a6bdf3925218d
Autor:
Pitman SJ; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., Evans AK; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., Ireland RT; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., Lempriere F; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., McKemmish LK; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2024 Sep 12; Vol. 128 (36), pp. 7733-7738. Date of Electronic Publication: 2024 Aug 29.
Autor:
Pitman SJ; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., Evans AK; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., Ireland RT; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., Lempriere F; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia., McKemmish LK; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2023 Dec 07; Vol. 127 (48), pp. 10295-10306. Date of Electronic Publication: 2023 Nov 20.
Autor:
Ireland RT; School of Chemistry, UNSW Sydney, Sydney, Australia., McKemmish LK; School of Chemistry, UNSW Sydney, Sydney, Australia.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Aug 14; Vol. 159 (6).