Zobrazeno 1 - 9 of 9 pro vyhledávání: '"Mihkel Ugandi"'
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Electrochemistry and Reactivity of Chelation‐stabilized Hypervalent Bromine(III) Compounds
Autor: Nayereh Mohebbati, Igors Sokolovs, Philipp Woite, Märt Lõkov, Elisabeth Parman, Mihkel Ugandi, Ivo Leito, Michael Roemelt, Edgars Suna, Robert Francke
Publikováno v: Chemistry – A European Journal. 28
Hypervalent bromine(III) reagents possess a higher electrophilicity and a stronger oxidizing power compared to their iodine(III) counterparts. Despite the superior reactivity, bromine(III) reagents have a reputation of hard‐to‐control and difficu
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fc9df6e6cc0ce0bc64745bf611ee35e
https://doi.org/10.1002/chem.202200974
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4
A Recursive Formulation of One-Electron Coupling Coefficients for Spin-Adapted Configuration Interaction Calculations Featuring Many Unpaired Electrons
Autor: Mihkel Ugandi, Michael Römelt
This work reports on a novel computational approach to the efficient evaluation of one-electron coupling coefficients as they are required during spin-adapted electronic structure calculations of the configuration interaction type. The presented appr
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b6d49eee20148363d0a5d447b5e9c199
https://doi.org/10.22541/au.164873477.73577108/v1
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5
An Ab Initio Computational Study of Electronic and Structural Factors in the Isomerization of Donor-Acceptor Stenhouse Adducts
Autor: Michael Roemelt, Mihkel Ugandi
Publikováno v: The journal of physical chemistry. A. 124(38)
In this work, the photochemically and thermally induced isomerization of multiple donor-acceptor Stenhouse adducts (DASAs) of the first, second, and third generation is studied by means of state-of-the-art ab initio electronic structure methods leadi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cde726e50636e3bb775f679c8aebc57
https://pubmed.ncbi.nlm.nih.gov/32845147
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6
OpenMolcas: From Source Code to Insight
Autor: Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Per-Olof Widmark, Sebastian Wouters, J. Patrick Zobel, Roland Lindh
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOL
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::24347b68e521c0ae5c787f7a1269ac30
https://doi.org/10.26434/chemrxiv.8234021.v1
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7
OpenMolcas: From Source Code to Insight
Autor: Per-Åke Malmqvist, Laura Gagliardi, Liviu F. Chibotaru, Nikolay A. Bogdanov, Rebecca K. Carlson, Valera Veryazov, Prachi Sharma, Sebastian Keller, Sebastian Wouters, Frédéric Gendron, Sebastian Mai, Alessio Valentini, Markus Reiher, Oskar Weser, Mihkel Ugandi, Stefanie A. Mewes, Erik Källman, Stefan Knecht, Sergey I. Bokarev, Liviu Ungur, Morgane Vacher, Angelo Giussani, Mickaël G. Delcey, Giovanni Li Manni, Kristine Pierloot, Joel Creutzberg, Nikesh S. Dattani, João Pedro Malhado, Goran Kovačević, Meiyuan Guo, Luis Manuel Frutos, Andrew M. Sand, J. Patrick Zobel, Alexander Zech, Tomasz Adam Wesolowski, Ignacio Fdez. Galván, Jie J. Bao, Massimo Olivucci, Jochen Autschbach, Marcus Johansson, Donald G. Truhlar, Leticia González, Per-Olof Widmark, Yingjin Ma, Igor Schapiro, Lasse Kragh Sørensen, Ali Alavi, Marcus Lundberg, Jesper Norell, Felix Plasser, Sijia S. Dong, Celestino Angeli, Christopher J. Stein, Quan Manh Phung, Gilbert Grell, Chad E. Hoyer, Markus Oppel, Leon Freitag, Francesco Aquilante, Philipp Marquetand, Andreas Dreuw, Steven Vancoillie, Roland Lindh
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOL
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::272555a0428c624d8f596a594e68e427
http://hdl.handle.net/11392/2415900
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8
Benzoselenadiazole-based responsive long-lifetime photoluminescent probes for protein kinases
Autor: Ganesh babu Manoharan, Olaf-Georg Issinger, Stefan Knapp, Mihkel Ugandi, Erki Enkvist, Asko Uri, Marje Kasari, Ramesh Ekambaram, Kaido Viht
Publikováno v: Ekambaram, R, Enkvist, E, Manoharan, GB, Ugandi, M, Kasari, M, Viht, K, Knapp, S, Issinger, O-G & Uri, A 2014, ' Benzoselendiazole-based responsive long-lifetime photoluminiscent probes for protein kinases ', Chemical Communications, vol. 50, no. 31, pp. 4096-4098 . https://doi.org/10.1039/C3CC49198F
Benzoselenadiazole-containing inhibitors of protein kinases were constructed and their capability to emit phosphorescence in the kinase-bound state was established. Labelling of the inhibitors with a red fluorescent dye led to sensitive responsive ph
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6ee59fa10daa359caf04edf3b28f3a4
https://ora.ox.ac.uk/objects/uuid:69104dae-005c-4788-981e-bce30c9fe17a
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9
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
Autor: Ignacio Fdez. Galván, Mihkel Ugandi, Per-Olof Widmark, Roland Lindh
Publikováno v: International Journal of Quantum Chemistry. 118:e25755
In this work, we investigated muonic atoms and molecules from a quantum chemist's viewpoint by incorporating muons in the CASSCF model. With the aim of predicting muonic X-ray energies, primitive muonic basis sets were developed for a selection of el
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::38554e1fb070556b632a6ca63eb62ae2
https://doi.org/10.1002/qua.25755
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