Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Georgia Prokopiou"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:2331-2340
We study the optimal tuning of the free parameters in range-separated double hybrid functionals, based on enforcing the exact conditions of piecewise linearity and spin constancy. We find that introducing the range separation in both the exchange and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6bd3a3dd7301c0fbdd203bfdf7d4f144
https://doi.org/10.1021/acs.jctc.2c00082
https://doi.org/10.1021/acs.jctc.2c00082
Autor:
Elwy H. Abdelkader, Marie Ramirez-Cohen, Alberto Collauto, Thorsten Bahrenberg, Akiva Feintuch, Michael D. Lee, James D. Swarbrick, Jessica A. Clayton, Georgia Prokopiou, Bim Graham, Daniella Goldfarb, Gottfried Otting
Publikováno v:
Inorganic Chemistry. 57:5048-5059
The C7-Gd and C8-Gd tags are compact hydrophilic cyclen-based lanthanide tags for conjugation to cysteine residues in proteins. The tags are enantiomers, which differ in the configuration of the 2-hydroxylpropyl pendant arms coordinating the lanthani
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c28da65892ed8e46337d3a6530e529b
https://doi.org/10.1021/acs.inorgchem.8b00133
https://doi.org/10.1021/acs.inorgchem.8b00133
Autor:
Egbert Zojer, Leeor Kronik, David Egger, Georgia Prokopiou, Elisabeth Wruss, Oliver T. Hofmann
For nanostructured interfaces between open-shell molecules and metal surfaces that involve charge transfer upon adsorption, the investigation of molecular magnetic properties is an interesting yet difficult task, because in principle different magnet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::738df5a4d34bce5dfd45fbb8cc868b29
Publikováno v:
Advanced Theory and Simulations. 3:2000083
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d77452c8cb73be46847185c2778d5b15
https://doi.org/10.1002/adts.202000083
https://doi.org/10.1002/adts.202000083
Autor:
Georgia Prokopiou, Leeor Kronik
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 24(20)
We assess the performance of the optimally tuned range-separated hybrid (OT-RSH) functional approach in predicting the ground-state electronic configuration and spin-state energetics of complexes that can potentially exhibit multiple spin configurati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0580f9916acaa8966a169a3656d5137e
https://pubmed.ncbi.nlm.nih.gov/28984392
https://pubmed.ncbi.nlm.nih.gov/28984392
Publikováno v:
The Journal of chemical physics. 147(4)
We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1bfceb114d808a4de62cac18eb10318
https://pubmed.ncbi.nlm.nih.gov/28764387
https://pubmed.ncbi.nlm.nih.gov/28764387
Autor:
Georgia Prokopiou, George Mitrikas
Publikováno v:
Journal of magnetic resonance (San Diego, Calif. : 1997). 254
We present a new way to increase the modulation amplitude of electron spin echo envelope modulation (ESEEM) experiments that are based on electron spin coherence. The method uses a train of N refocusing π -pulses where each one of them redistributes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f93544c6fd7a706f4506e95378be1d06
https://pubmed.ncbi.nlm.nih.gov/25838255
https://pubmed.ncbi.nlm.nih.gov/25838255