Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Jefferson E, Bates"'
Autor:
Anna Hamstra, Yajie Cai, Zachary Reynolds, Cody S. Griffins, Arnold L. Rheingold, Nicholas J. Schaaf, Ekkehard Sinn, Jefferson E. Bates, Aruna J. Weerasinghe
Publikováno v:
Journal of Fluorescence. 32:961-967
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa0a7409a01df2153a67b0fe206cad5c
https://doi.org/10.1007/s10895-022-02904-7
https://doi.org/10.1007/s10895-022-02904-7
Autor:
Anna, Hamstra, Yajie, Cai, Zachary, Reynolds, Cody S, Griffins, Arnold L, Rheingold, Nicholas J, Schaaf, Ekkehard, Sinn, Jefferson E, Bates, Aruna J, Weerasinghe
Publikováno v:
Journal of fluorescence. 32(3)
Nerve gas mimic binding with Rhodamine B ethylenediamine (1) was studied in organic media. Binding of the nerve gas mimic, diethyl chlorophosphate (DCP), with the probe generated a non-fluorescent intermediate and a fluorescent product. Fluorescent a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d2fd4ac32abb93630d5a1df342e30a97
https://pubmed.ncbi.nlm.nih.gov/35218474
https://pubmed.ncbi.nlm.nih.gov/35218474
Publikováno v:
The Journal of Chemical Physics. 156:159902
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c609b3086850cf5ca6a9377613eba3e
https://doi.org/10.1063/5.0088123
https://doi.org/10.1063/5.0088123
Autor:
Richard C. Remsing, Jefferson E. Bates
Publikováno v:
The Journal of chemical physics. 153(12)
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many fundamental co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fc6f37ee0fbe2fb667e8a07da78a7dc
https://pubmed.ncbi.nlm.nih.gov/33003737
https://pubmed.ncbi.nlm.nih.gov/33003737
Publikováno v:
The Journal of Chemical Physics. 156:084116
The connection between the adiabatic excitation energy of time-dependent density functional theory and the ground state correlation energy from the adiabatic connection fluctuation–dissipation theorem (ACFDT) is explored in the limiting case of one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1685ee3f8e2384f39409e49df59c1906
https://doi.org/10.1063/5.0080382
https://doi.org/10.1063/5.0080382
Autor:
Jefferson E. Bates, Christopher E. Patrick, Thomas Olsen, Adrienn Ruzsinszky, Kristian Sommer Thygesen
Publikováno v:
Olsen, T, Thygesen, K S, Patrick, C E, Bates, J E & Ruzsinszky, A 2019, ' Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies ', n p j Computational Materials, vol. 5, 106 . https://doi.org/10.1038/s41524-019-0242-8
npj Computational Materials, Vol 5, Iss 1, Pp 1-23 (2019)
npj Computational Materials, Vol 5, Iss 1, Pp 1-23 (2019)
We review the theory and application of adiabatic exchange–correlation (xc)-kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation theorem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bf81b4f52341d44022eb2d3b31ea129
https://orbit.dtu.dk/en/publications/599b0f85-34f6-4d43-975f-eb6906b007c1
https://orbit.dtu.dk/en/publications/599b0f85-34f6-4d43-975f-eb6906b007c1
Publikováno v:
Journal of Chemical Theory and Computation. 13:100-109
Without extensive fitting, accurate prediction of transition metal chemistry is a challenge for semilocal and hybrid density funcitonals. The Random Phase Approximation (RPA) has been shown to yield superior results to semilocal functionals for main
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd38a800003fb6cbb10c8285bc439dc0
https://doi.org/10.1021/acs.jctc.6b00900
https://doi.org/10.1021/acs.jctc.6b00900
Publikováno v:
Physical Review B. 97
The structural phase transitions of different materials, including metal to metal, metal to semiconductor, and semiconductor to semiconductor transitions, were explored using methods based on the random phase approximation. Transition pressures for S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ef5c5fb27dd564a7a23821126409d18
https://doi.org/10.1103/physrevb.97.235136
https://doi.org/10.1103/physrevb.97.235136
Publikováno v:
Journal of chemical theory and computation. 14(6)
Using a second-order approximation to Random Phase Approximation renormalized (RPAr) many-body perturbation theory for the interacting density-density response function, we have developed a so-called higher-order terms (HOT) approximation for the cor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7917cd76e05017e8d302bbded1ae0bb
https://pubmed.ncbi.nlm.nih.gov/29734803
https://pubmed.ncbi.nlm.nih.gov/29734803