Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Sergey I. Bokarev"'
Autor:
Eetu Pelimanni, Adam E. A. Fouda, Phay J. Ho, Thomas M. Baumann, Sergey I. Bokarev, Alberto De Fanis, Simon Dold, Gilbert Grell, Iyas Ismail, Dimitrios Koulentianos, Tommaso Mazza, Michael Meyer, Maria-Novella Piancastelli, Ralph Püttner, Daniel E. Rivas, Björn Senfftleben, Marc Simon, Linda Young, Gilles Doumy
Publikováno v:
Communications Physics, Vol 7, Iss 1, Pp 1-9 (2024)
Abstract The ultrashort and intense pulses of X-rays produced at X-ray free electron lasers (XFELs) have enabled unique experiments on the atomic level structure and dynamics of matter, with time-resolved studies permitted in the femto- and attosecon
Externí odkaz:
https://doaj.org/article/d4b7e2bd35634649a8379cbcd32c33fa
Publikováno v:
Molecules, Vol 28, Iss 14, p 5319 (2023)
The I3− molecule is known to undergo substantial structural reorganization upon solvation by a protic solvent, e.g., water. However, the details of this process are still controversially discussed in the literature. In the present study, we combine
Externí odkaz:
https://doaj.org/article/c0d1758e8e934cd5a8c8f5a483e501f7
Autor:
Azhr A. Raheem, Martin Wilke, Mario Borgwardt, Nicholas Engel, Sergey I. Bokarev, Gilbert Grell, Saadullah G. Aziz, Oliver Kühn, Igor Yu. Kiyan, Christoph Merschjann, Emad F. Aziz
Publikováno v:
Structural Dynamics, Vol 4, Iss 4, Pp 044031-044031-15 (2017)
The kinetics of ultrafast photoinduced structural changes in linkage isomers is investigated using Na2[Fe(CN)5NO] as a model complex. The buildup of the metastable side-on configuration of the NO ligand, as well as the electronic energy levels of gro
Externí odkaz:
https://doaj.org/article/bfd176816a0f4f7eb1dc7e97f5274dbf
Publikováno v:
Structural Dynamics, Vol 3, Iss 6, Pp 062601-062601-11 (2016)
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allo
Externí odkaz:
https://doaj.org/article/3bfd6935e3534cd39b6c168d0c30e89c
Autor:
Olga S. Bokareva, Tobias Möhle, Antje Neubauer, Sergey I. Bokarev, Stefan Lochbrunner, Oliver Kühn
Publikováno v:
Inorganics, Vol 5, Iss 2, p 23 (2017)
Cyclometalated Ir(III) complexes are of particular interest due to the wide tunability of their electronic structure via variation of their ligands. Here, a series of heteroleptic Ir-based photosensitizers with the general formula [Ir(C^N)2(N^N)]+ ha
Externí odkaz:
https://doaj.org/article/fd83d71128cb43d781ad239f4ad2da66
Autor:
Andy Kaiser, Razan E. Daoud, Francesco Aquilante, Oliver Kühn, Luca De Vico, Sergey I. Bokarev
Publikováno v:
Journal of Chemical Theory and Computation. 19:2918-2928
We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the indiv
Autor:
J. Patrick Zobel, Ayla Kruse, Omar Baig, Stefan Lochbrunner, Sergey I. Bokarev, Oliver Kühn, Leticia González, Olga S. Bokareva
Publikováno v:
Chemical Science. 14:1491-1502
Density functional theory is an efficient computational tool to investigate photophysical and photochemical processes in transition metal complexes, giving invaluable assistance in the interpretation of spectroscopic and catalytic experiments. Optim
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.
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(25)
Liquid-microjet-based X-ray photoelectron spectroscopy was applied to aqueous triiodide solutions, I
A methodology to calculate the decay rates of normal and resonant Auger processes in atoms and molecules based on the One-Center Approximation (OCA) using atomic radial Auger integrals is implemented within the restricted-active-space self-consistent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28451565c446d6b6bd195d0e8dda213e
https://doi.org/10.26434/chemrxiv-2022-cz4fr
https://doi.org/10.26434/chemrxiv-2022-cz4fr