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of 2 425
pro vyhledávání: '"P. Hanrath"'
Autor:
Herrmann, Nils, Hanrath, Michael
In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e. employs spatial substitutions only. I
Externí odkaz:
http://arxiv.org/abs/2111.04186
Autor:
Herrmann, Nils, Hanrath, Michael
In spin-adapted open-shell coupled cluster (CC) theory, the choice of spin-free spatial substitution operators is generally not unique. Due to an increasing linear dependence of the cluster operator (with increasing substitution level), the options t
Externí odkaz:
http://arxiv.org/abs/2109.12214
Autor:
Herrmann, Nils, Hanrath, Michael
A rigorous generation of spin-adapted (spin-free) substitution operators for high spin ($S=S_z$) references of arbitrary substitution order and spin quantum number $S$ is presented. The generated operators lead to linearly independent but non-orthogo
Externí odkaz:
http://arxiv.org/abs/2008.10063
Autor:
Herrmann, Nils, Hanrath, Michael
This paper presents an algorithm for an automatic transformation (=routing) of time ordered topologies of Goldstone diagrams (i.e. Wick contractions) into graphical representations of these topologies. Since there is no hard criterion for an optimal
Externí odkaz:
http://arxiv.org/abs/1907.00426
Autor:
Nevers, Douglas R., Williamson, Curtis B., Savitzky, Benjamin H., Hadar, Ido, Banin, Uri, Kourkoutis, Lena F., Hanrath, Tobias, Robinson, Richard D.
Publikováno v:
J. Am. Chem. Soc.2018, vol. 140 (10), 3652-3662
Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their
Externí odkaz:
http://arxiv.org/abs/1906.10997
Autor:
Williamson, Curtis B., Nevers, Douglas R., Nelson, Andrew, Hadar, Ido, Banin, Uri, Hanrath, Tobias, Robinson, Richard D.
Publikováno v:
Science, 2019, Vol. 363, Issue 6428, pp. 731-735
Structural transformations in molecules and solids have generally been studied in isolation, while intermediate systems have eluded characterization. We show that a pair of CdS cluster isomers provides an advantageous experimental platform to study i
Externí odkaz:
http://arxiv.org/abs/1906.10984
Autor:
Nikolaos I. Vlachogiannis, Kenneth F. Baker, Georgios Georgiopoulos, Charalampos Lazaridis, Ina Schim van der Loeff, Aidan T. Hanrath, Kateryna Sopova, Simon Tual‐Chalot, Aikaterini Gatsiou, Ioakim Spyridopoulos, Kimon Stamatelopoulos, Christopher J.A. Duncan, Konstantinos Stellos
Publikováno v:
Journal of Cachexia, Sarcopenia and Muscle, Vol 13, Iss 3, Pp 1502-1513 (2022)
Abstract Background Coronavirus disease 2019 (COVID‐19) is associated with excess mortality after hospital discharge. Identification of patients at increased risk of death following hospital discharge is needed to guide clinical monitoring and earl
Externí odkaz:
https://doaj.org/article/e0d3ef2462ff43bdb9d7f28550b31986
Akademický článek
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Akademický článek
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Autor:
Kimon Stamatelopoulos, Georgios Georgiopoulos, Kenneth F. Baker, Giusy Tiseo, Dimitrios Delialis, Charalampos Lazaridis, Greta Barbieri, Stefano Masi, Nikolaos I. Vlachogiannis, Kateryna Sopova, Alessandro Mengozzi, Lorenzo Ghiadoni, Ina Schim van der Loeff, Aidan T. Hanrath, Bajram Ajdini, Charalambos Vlachopoulos, Meletios A. Dimopoulos, Christopher J. A. Duncan, Marco Falcone, Konstantinos Stellos, the Pisa COVID-19 Research Group, Newcastle COVID-19 Research Group
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
Abstract Accurate risk stratification in COVID-19 patients consists a major clinical need to guide therapeutic strategies. We sought to evaluate the prognostic role of estimated pulse wave velocity (ePWV), a marker of arterial stiffness which reflect
Externí odkaz:
https://doaj.org/article/ded39e867e484e78b934fe776c94ca42