Zobrazeno 1 - 10
of 101
pro vyhledávání: '"Jiří Klimeš"'
Publikováno v:
Physical Review Research, Vol 5, Iss 2, p 023018 (2023)
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials that have been widely studied for emerging electronic properties. In this paper, we use computational simulations to examine the water adsorption on TMDs systematic
Externí odkaz:
https://doaj.org/article/4b5028d1bad44355b885e1c9bc6f663b
Publikováno v:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 78:781-788
Validation of a method for distinguishing between salts and cocrystals based on dispersion-corrected density functional theory is presented. Existing related works (van de Streek & Neumann, 2010; LeBlanc et al., 2018) indicate that this approach is p
Publikováno v:
The Journal of Chemical Physics. 158:144119
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kilojoule/mol. A reliable description of such energy differences requires high-quality treatment of electron correlations, typically beyond that ach
Publikováno v:
Journal of Chemical Theory and Computation
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the interaction
Autor:
Miroslav Rubeš, Michal Trachta, Roman Bulánek, Ota Bludský, Petr Nachtigall, Jiří Klimeš, Eva Koudelková
Publikováno v:
The Journal of Physical Chemistry C. 122:26088-26095
The temperature dependence of the isosteric heat of the CO adsorption on a high-silica protonic ferrierite (H-FER) zeolite was investigated using microcalorimetry and density functional theory/coupled-cluster (DFT/CC) atomistic simulations. A large c
Autor:
Jiří Klimeš, Tomáš Mlčoch, Pásztor, Bálint, Baloghová, Karolína, Šárka Veselá, Bulejová, Lenka, Tužil, Jan, Ornstová, Eva, Kateřina Chadimová, Decker, Barbora, Bartáková, Jana, Tomáš Doležal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be90480c770327c9da58b7e0dd49c4f4
Autor:
Roman Miklík, Jiří Pařenica, Klára Benešová, Marie Pavlušová, Marian Felsoci, Filip Dostal, Jiří Jarkovský, Jindřich Špinar, Michaela Blahovcová, L. Pohludková, Kamil Zeman, Věra Veselá, Jiří Klimeš, Richard Vonka
Publikováno v:
Cor et Vasa. 60:e224-e233
Background: The number of patients with heart failure is steadily increasing, as are the costs of their treatment. Nearly 70% of the costs associated with the treatment of heart failure are direct medical costs, and 70-80% of these are spent on hospi
Autor:
Argyro Chatziadi, Lubomír Rulíšek, Jiří Klimeš, Luděk Ridvan, Pavel Sebek, Daniel Bím, Michal Hušák, Eliška Skořepová, Tereza Boleslavská, Josef Beranek
Publikováno v:
Crystal Growth & Design. 17:5283-5294
The search for new solid forms of an active pharmaceutical ingredient (API) is an important step in drug development. Often, an API has a low water solubility, which then leads to low oral bioavailability. For basic or acidic APIs, the rational solut
Publikováno v:
Journal of Chemical Theory and Computation
The random phase approximation (RPA) has received considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the exact treatm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b949d8fd15a3e31b5663a7a3468d4726
http://arxiv.org/abs/1909.13353
http://arxiv.org/abs/1909.13353
Autor:
David P. Tew, Jiří Klimeš
Publikováno v:
The Journal of Chemical Physics
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (RPA) and the second order M{\o}ller-Plesset perturbation theory (MP2) a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::960423ffba87bdbf4c53191e38da75aa
http://arxiv.org/abs/1908.01490
http://arxiv.org/abs/1908.01490