Zobrazeno 1 - 10
of 62
pro vyhledávání: '"Valera Veryazov"'
Publikováno v:
APL Materials, Vol 12, Iss 3, Pp 031127-031127-13 (2024)
Molybdenum clusters, characterized by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies, density functional theory (DFT) methods have been used to find the lowes
Externí odkaz:
https://doaj.org/article/1ffd9bd326674e8f86d50e1a9a414d54
Autor:
Ernst D. Larsson, Valera Veryazov
Publikováno v:
Frontiers in Chemistry, Vol 10 (2022)
Embedded-cluster models of crystalline solids are important to allow accurate wave function methods to be applicable to solids. The ab-initio model potential method, in which the crystal is divided into three different fragments, one quantum fragment
Externí odkaz:
https://doaj.org/article/31d596102e3941e3a1023e46c30d282c
Autor:
Oskar Weser, Valera Veryazov
Publikováno v:
Frontiers in Chemistry, Vol 5 (2017)
Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is
Externí odkaz:
https://doaj.org/article/af8ea79631164a4fbb99ea5a205ba853
Autor:
Alexei I. Abrikosov, Valera Veryazov
Publikováno v:
Solid State Phenomena. 338:123-128
The atomistic structure of calcium-silicate-hydrate (C-S-H) has been studied by applying force field simulations and quantum mechanical methods. Large number of crystallographically equivalent structures were used to account for the disordered nature
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::377197de69bec765c30554c12a5594df
https://doi.org/10.4028/p-um994v
https://doi.org/10.4028/p-um994v
Autor:
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182
https://doi.org/10.1021/acs.jctc.3c00182
Publikováno v:
Chemical Physics. 562:111549
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4af86b4d547c822b384f1816eb78722
https://doi.org/10.1016/j.chemphys.2022.111549
https://doi.org/10.1016/j.chemphys.2022.111549
Publikováno v:
Electronic Structure. 4:014009
The selection of basis sets is very important for multiconfigurational wave function calculation, due to a balance between a desired accuracy and computational costs. Recently, the atomic natural orbital-relativistic (ANO-R) basis set was published a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5bf9e1fad3e41d8e134cd24d79aeab07
https://doi.org/10.1088/2516-1075/ac54c4
https://doi.org/10.1088/2516-1075/ac54c4
Autor:
Dumitru-Claudiu Sergentu, Leon Freitag, Quan Manh Phung, Ernst D. Larsson, Liviu F. Chibotaru, Francesco Segatta, Per-Åke Malmqvist, Saumik Sen, Javier Segarra-Martí, Irene Conti, Marco Garavelli, Liviu Ungur, Artur Nenov, Alberto Baiardi, Morgane Vacher, Francesco Aquilante, Jesper Norell, Christopher J. Stein, Luis Seijo, Thomas Bondo Pedersen, Kristine Pierloot, Stefano Battaglia, Jochen Autschbach, Massimo Olivucci, Roland Lindh, Nicolas Ferré, Stefan Knecht, Ignacio Fernández Galván, Luca De Vico, Xuejun Gong, Igor Schapiro, Markus Reiher, Michael Odelius, Marcus Lundberg, Veniamin Borin, Mickaël G. Delcey, Laura Pedraza-González, Valera Veryazov, Alessio Valentini
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
The Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
The Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba056d2ff266187b3be25ba678c0eb9d
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-418732
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-418732
Publikováno v:
Dalton Transactions
The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient production of biofuel. We have recently proposed a mechanism for the oxidatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf5295f6c2412041cf8e29ed3592c933
Publikováno v:
Journal of Chemical Theory and Computation. 17:3233-3234
In the publication of the ANO-R basis set, inconsistencies occurred in the contraction levels for a small number of.(Table Presented) elements. We have now corrected the contraction levels of the erroneous basis set contractions, and in Table 1, we p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63de26a44b14135f5c2322bb6c2f1261
https://doi.org/10.1021/acs.jctc.1c00329
https://doi.org/10.1021/acs.jctc.1c00329