Zobrazeno 1 - 10
of 92
pro vyhledávání: '"Denis Usvyat"'
Autor:
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Ádám Fekete, James Kermode, Christoph T. Koch, Markus Kühbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Jörg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Wöll, Matthias Scheffler
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-18 (2023)
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-dat
Externí odkaz:
https://doaj.org/article/c5132f969ded4c5aa917101c568fd951
Autor:
Mauricio J. Prieto, Thomas Mullan, Weiming Wan, Liviu C. Tănase, Lucas de Souza Caldas, Shamil Shaikhutdinov, Joachim Sauer, Denis Usvyat, Thomas Schmidt, Beatriz Roldan Cuenya
Publikováno v:
ACS Applied Materials and Interfaces
Ultrathin silica films are considered suitable two-dimensional model systems for the study of fundamental chemical and physical properties of all-silica zeolites and their derivatives, as well as novel supports for the stabilization of single atoms.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90e9b1857d1cb6903b579707f6aef1a2
https://hdl.handle.net/21.11116/0000-000B-6741-821.11116/0000-000B-6743-6
https://hdl.handle.net/21.11116/0000-000B-6741-821.11116/0000-000B-6743-6
Autor:
Gianfranco Pacchioni, Wolf-Dieter Schneider, Sergio Tosoni, Adrián Leandro Lewandowski, Alexander Fuhrich, Thomas Schmidt, Markus Heyde, Hans-Joachim Freund, Leonard Gura, Denis Usvyat, Zechao Yang, Mauricio J. Prieto
Publikováno v:
Chemistry – A European Journal
Chemistry (Weinheim an Der Bergstrasse, Germany)
Chemistry (Weinheim an Der Bergstrasse, Germany)
The present review reports on the preparation and atomic‐scale characterization of the thinnest possible films of the glass‐forming materials silica and germania. To this end state‐of‐the‐art surface science techniques, in particular scanni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aeb4ff1ed130db686f9761368ab398be
https://doi.org/10.1002/chem.202001806
https://doi.org/10.1002/chem.202001806
Publikováno v:
Journal of Chemical Theory and Computation. 16:7100-7108
We present a computational scheme for restricted-active-space configuration interaction (RASCI) calculations combined with second-order perturbation theory (RASCI-PT2) on a fragment of a periodic system embedded in the periodic Hartree-Fock (HF) wave
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9059fdb630636783b3e87a59abec862d
https://doi.org/10.1021/acs.jctc.0c00576
https://doi.org/10.1021/acs.jctc.0c00576
Publikováno v:
The Journal of chemical physics. 156(7)
The quest for "chemical accuracy" is becoming more and more demanded in the field of structure and kinetics of molecules at solid surfaces. In this paper, as an example, we focus on the barrier for hydrogen diffusion on a α-Al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5d01e398d41cdca7f02e5316458a096f
https://pubmed.ncbi.nlm.nih.gov/35183075
https://pubmed.ncbi.nlm.nih.gov/35183075
Autor:
Daniel M. Gottlob, Denis Usvyat, Mauricio J. Prieto, Thomas Schmidt, Hans-Joachim Freund, Mark Schlutow, Dietrich Menzel, Liviu Cristian Tanase, Joachim Sauer, Thomas Mullan
Publikováno v:
Journal of the American Chemical Society
We offer a comprehensive approach to determine how physical confinement can affect the water formation reaction. By using free-standing crystalline SiO2 bilayer supported on Ru(0001) as a model system, we studied the water formation reaction under co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9a67c69b7c39ff587b6560b79055f12
https://pubmed.ncbi.nlm.nih.gov/34096299
https://pubmed.ncbi.nlm.nih.gov/34096299
Publikováno v:
Journal of Chemical Theory and Computation. 15:1329-1344
Hybrid MP2:DFT-D structure optimizations are performed at BSSE-free CBS-extrapolated potential energy surfaces for molecule–oxide surface interactions (BSSE, basis set superposition error; CBS, complete basis set limit). Subsequently single point M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49b8d87f9eb58053c2e5860f13426243
https://doi.org/10.1021/acs.jctc.8b01122
https://doi.org/10.1021/acs.jctc.8b01122
Autor:
Lutz Grubert, Iweta Pryjomska-Ray, Nicolas Frank, Stefan Hecht, Denis Usvyat, Christian Limberg
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
The successive auration of p‐tert‐butyltetramercaptotetrathiacalix[4]arene, H4(MTC[4]), with gold(I) phosphine units was investigated. Through deprotonation with NaOMe, followed by salt metathesis reactions with (PR3)AuCl (R=Me, Ph) complexes wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ac9a385697d6310ef6ae0acdd08bbed
Autor:
Adrián Leandro Lewandowski, Sergio Tosoni, Leonard Gura, Zechao Yang, Alexander Fuhrich, Mauricio J. Prieto, Thomas Schmidt, Denis Usvyat, Wolf‐Dieter Schneider, Markus Heyde, Gianfranco Pacchioni, Hans‐Joachim Freund
Publikováno v:
Chemistry – A European Journal. 27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7af7d027ab99f0102cf85be43d554511
https://doi.org/10.1002/chem.202180661
https://doi.org/10.1002/chem.202180661