Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Dorothea Golze"'
Publikováno v:
Frontiers in Chemistry, Vol 10 (2022)
Externí odkaz:
https://doaj.org/article/7d93bf94dcab46468b71d9f1a8181718
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged excitations
Externí odkaz:
https://doaj.org/article/bf8636b3999b487d9ce3be662f73e2b4
Publikováno v:
J Chem Theory Comput
We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/$GW$ approach to predict accurate neutral excitation energies of molecular systems. The BSE calculations are performed on top of the $G_{\text{RS}}W_{\text{R
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c65469579525a67652727817f93d2cb
https://doi.org/10.1021/acs.jctc.2c00686
https://doi.org/10.1021/acs.jctc.2c00686
Publikováno v:
Journal of Chemical Theory and Computation. 18:1569-1583
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e4f9979be7d94d4d2165da3a6057432
https://doi.org/10.1021/acs.jctc.1c01180
https://doi.org/10.1021/acs.jctc.1c01180
Publikováno v:
Journal of chemical theory and computation. 18(12)
The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9e6d6704a5429b01cb55c6a8bdbaea33
https://pubmed.ncbi.nlm.nih.gov/36322136
https://pubmed.ncbi.nlm.nih.gov/36322136
Publikováno v:
Journal of chemical theory and computation. 18(3)
We present an accurate computational approach to calculate absolute
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::538fa5ff49d876a940233a58b652baab
https://pubmed.ncbi.nlm.nih.gov/35138865
https://pubmed.ncbi.nlm.nih.gov/35138865
Autor:
Liang Li, Jonathan Z. Low, Jan Wilhelm, Guanming Liao, Suman Gunasekaran, Claudia R. Prindle, Rachel L. Starr, Dorothea Golze, Colin Nuckolls, Michael L. Steigerwald, Ferdinand Evers, Luis M. Campos, Xiaodong Yin, Latha Venkataraman
Single-molecule topological insulators are promising candidates as conducting wires over nanometer length scales. In past, most conjugated molecular wires exhibit low conductance that decays as the wire length increases. To overcome this limitation,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df3f64eaaf1b4e8a2f81e36142e9babd
Autor:
Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León, Anja Aarva, Jarkko Etula, Toma Susi, Patrick Rinke, Tomi Laurila, Miguel A. Caro
openaire: EC/H2020/756277/EU//ATMEN Funding Information: The authors acknowledge funding from the Academy of Finland under Projects 316168 (D.G.), 334532 (P.R.), 310574, 329483, 330488 (M.A.C.), and 321713 (M.A.C. and P.H.-L.) and from their flagship
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59a34562e7b3166a979315634c21b576
http://arxiv.org/abs/2112.06551
http://arxiv.org/abs/2112.06551
Publikováno v:
Journal of chemical theory and computation. 17(3)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7bcf9b6ebd654ca1655b34848f30529f
https://pubmed.ncbi.nlm.nih.gov/33621085
https://pubmed.ncbi.nlm.nih.gov/33621085
Publikováno v:
The Journal of chemical physics. 153(11)
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the GW approximation, which does not add computational overhead. An element-specific corrective term is d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5220201bc5f8d00fd90ff92cd676ddb9
https://pubmed.ncbi.nlm.nih.gov/32962377
https://pubmed.ncbi.nlm.nih.gov/32962377