Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Juan Ignacio Melo"'
Publikováno v:
The Journal of chemical physics. 157(24)
In this work, we present relativistic corrections to the electric field gradient (EFG) given by the Linear Response Elimination of the Small Component (LRESC) scheme at 1/ c2 order and including for the first time spin-dependent (SD) corrections at 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa40c917c95a53334a0ff6265d320b27
https://pubmed.ncbi.nlm.nih.gov/36586974
https://pubmed.ncbi.nlm.nih.gov/36586974
Autor:
Trygve Helgaker, Kasper Hald, Sonja Coriani, Andrea Ligabue, Christof Hättig, Stefan Knecht, Jógvan Magnus Haugaard Olsen, Keld L. Bak, Paweł Sałek, Heike Fliegl, Marcin Ziółkowski, Andreas J. Thorvaldsen, Alf C. Hennum, Kurt V. Mikkelsen, Stephan P. A. Sauer, Brannislav Jansik, Alfredo Sánchez de Merás, Johanna Kauczor, Luca Frediani, Sheela Kirpekar, Jacob Kongsted, Asger Halkier, Arnfinn Hykkerud Steindal, Jeppe Olsen, Zilvinas Rinkevicius, Maria Francesca Iozzi, Vladimir V. Rybkin, Thomas Bondo Pedersen, Vebjørn Bakken, David P. Tew, Stine Høst, Juan Ignacio Melo, Ola B. Lutnæs, Patrick Ettenhuber, Hans Ågren, Celestino Angeli, Eirik Hjertenæs, Patrick Norman, Wim Klopper, Filip Pawłowski, Christian Neiss, Ove Christiansen, Kenneth Ruud, Thomas Enevoldsen, Linus Boman, Christian B. Nielsen, David J. D. Wilson, Kristian O. Sylvester-Hvid, Mark A. Watson, Kestutis Aidas, Pål Dahle, Martin J. Packer, Erik I. Tellgren, Torgeir A. Ruden, Hinne Hettema, Henrik Koch, Lara Ferrighi, Trond Saue, Radovan Bast, Thomas Kjærgaard, Erik K. Dalskov, Andrew M. Teale, Kristian Sneskov, Lea Thøgersen, Renzo Cimiraglia, Olav Vahtras, Claire C. M. Samson, Dan Jonsson, Andreas Krapp, Rika Kobayashi, Hans-Jørgen Aa. Jensen, Bernd Schimmelpfennig, Janus J. Eriksen, Rolf H. Myhre, Ida-Marie Høyvik, Kasper Kristensen, Peter R. Taylor, Ulf Ekström, Patricio Federico Provasi, Poul Jørgensen, Simen Reine, Hanne Heiberg, Anders Osted, Berta Fernández
Publikováno v:
Wiley Interdisciplinary Reviews: Computational Molecular Science. 4:269-284
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed0292d7905a323a530145bc1195ce73
https://doi.org/10.1002/wcms.1172
https://doi.org/10.1002/wcms.1172
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Accurate calculations of nuclear magnetic shieldings of group-11 metal halides, σ(M; MX) (M = Cu, Ag, Au; X = H, F, Cl, Br, I), were performed with relativistic and nonrelativistic theoretical schemes in order to learn more about the importance of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c15aab81b24de18d8526c927c06bcd0
http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04215A#!divAbstract
http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04215A#!divAbstract
