Valence and Core Photoelectron Spectra of Aqueous I3− from Multi-Reference Quantum Chemistry

Autor: Vladislav Kochetov, Md Sabbir Ahsan, Dennis Hein, Iain Wilkinson, Sergey I. Bokarev

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

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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

Probing the molecular structure of aqueous triiodide

Autor: Md Sabbir, Ahsan, Vladislav, Kochetov, Dennis, Hein, Sergey I, Bokarev, Iain, Wilkinson

Publikováno v: Physical chemistry chemical physics : PCCP. 24(25)

Liquid-microjet-based X-ray photoelectron spectroscopy was applied to aqueous triiodide solutions, I

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::2a96bdc38fc10ea9613027058ab6ba3a
https://pubmed.ncbi.nlm.nih.gov/35713286

Powder diffraction computed tomography: a combined synchrotron and neutron study

Autor: Peter Staron, Alexander Schökel, Winfried Petry, Vladislav Kochetov, Martin J. Mühlbauer, Anatoliy Senyshyn, Ulrich Lienert, Timo Müller, Torben Fischer, Michael Hofmann

Publikováno v: Journal of physics / Condensed matter, 33 (10), Art.-Nr.: 105901
Kochetov, V.; Mühlbauer, M.; Schökel, A.; Fischer, T.; Müller, T.; Hofmann, M.; Staron, P.; Lienert, U.; Petry, W.; Senyshyn, A.: Powder diffraction computed tomography: a combined synchrotron and neutron study. In: Journal of Physics: Condensed Matter. Vol. 33 (2021) 10, 105901. (DOI: /10.1088/1361-648X/abcdb0)
Journal of physics / Condensed matter 33, 105901 (2021). doi:10.1088/1361-648X/abcdb0

Journal of physics / Condensed matter 33, 105901 (2021). doi:10.1088/1361-648X/abcdb0
Diffraction and imaging using x-rays and neutrons are widely utilized in different fields ofengineering, biology, chemistry and/or materials science. The addit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7160bd71cc0745765ce8694aedeac0d

Multichannel L-Absorption Calculations by Analytical Continuation of Green’s Function into Complex Energy Plane

Autor: Vladislav Kochetov, Anna Taranukhina, Alexander Novakovich

Publikováno v: Springer Proceedings in Physics ISBN: 9783319738109

X-ray \(L_{2,3}\) absorption spectra are dominated by transitions to d states which are either continuum states rapidly varying with the energy or collapsed bound states formed in the field of the 2p hole in the absorbing atom. Computing such spectra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dd7ef1f8f7abd8f25b9cc33facc305c0
https://doi.org/10.1007/978-3-319-73811-6_13