Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Daniil A. Fedotov"'
Autor:
Tzuriel S. Metzger, Harikrishna Batchu, Anil Kumar, Daniil A. Fedotov, Naama Goren, Deb Kumar Bhowmick, Israa Shioukhi, Shira Yochelis, Igor Schapiro, Ron Naaman, Ori Gidron, Yossi Paltiel
Publikováno v:
Journal of the American Chemical Society. 145:3972-3977
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79c99078c21ee6320539b7cfc2ddfe1b
https://doi.org/10.1021/jacs.2c10456
https://doi.org/10.1021/jacs.2c10456
Autor:
Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer, Dirk R. Rehn, Andreas Dreuw, Sonia Coriani
Publikováno v:
Fedotov, D A, Scott, M, Scheurer, M, Rehn, D R, Dreuw, A & Coriani, S 2022, ' Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order ', Journal of Chemical Physics, vol. 157, no. 17, 174109 . https://doi.org/10.1063/5.0123030
We present an implementation of the [Formula: see text] term of Magnetic Circular Dichroism (MCD) within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Intermediate State Representation. As illustrative re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::106daa4dd0431364f3154666c1e6f05d
https://pubmed.ncbi.nlm.nih.gov/36347705
https://pubmed.ncbi.nlm.nih.gov/36347705
Autor:
Daniil A. Fedotov, Fabrizio Santoro, Henrik Koch, Alexander Paul, Sonia Coriani, Roberto Improta
Publikováno v:
Fedotov, D A, Paul, A C, Koch, H, Santoro, F, Coriani, S & Improta, R 2022, ' Excited state absorption of DNA bases in the gas phase and in chloroform solution : a comparative quantum mechanical study ', Physical Chemistry Chemical Physics, vol. 24, no. 8, pp. 4987-5000 . https://doi.org/10.1039/d1cp04340d
PCCP. Physical chemistry chemical physics
24 (2022): 4987–5000. doi:10.1039/d1cp04340d
info:cnr-pdr/source/autori:Fedotov, Daniil A.; Paul, Alexander C.; Koch, Henrik; Santoro, Fabrizio; Coriani, Sonia; Improta, Roberto/titolo:Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study/doi:10.1039%2Fd1cp04340d/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2022/pagina_da:4987/pagina_a:5000/intervallo_pagine:4987–5000/volume:24
PCCP. Physical chemistry chemical physics
24 (2022): 4987–5000. doi:10.1039/d1cp04340d
info:cnr-pdr/source/autori:Fedotov, Daniil A.; Paul, Alexander C.; Koch, Henrik; Santoro, Fabrizio; Coriani, Sonia; Improta, Roberto/titolo:Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study/doi:10.1039%2Fd1cp04340d/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2022/pagina_da:4987/pagina_a:5000/intervallo_pagine:4987–5000/volume:24
We study the excited state absorption (ESA) properties of the four DNA bases (thymine, cytosine, adenine, and guanine) by different single reference quantum mechanical methods, namely, equation of motion coupled cluster singles and doubles (EOM-CCSD)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f96608028a2be7d96902d87c81df9882
https://orbit.dtu.dk/en/publications/28f2b510-40b0-4aa6-97ff-eec7cd34e4dc
https://orbit.dtu.dk/en/publications/28f2b510-40b0-4aa6-97ff-eec7cd34e4dc
Autor:
Alexander C. Paul, Sonia Coriani, Roberto Improta, Fabrizio Santoro, Daniil A. Fedotov, Henrik Koch
We study the excited state absorption (ESA) properties of the four DNA bases (thymine, cytosine, adenine, and guanine) by different single reference quantum mechanical methods, i.e. equation of motion coupled cluster singles and doubles (EOM-CCSD), s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1f73cf1e8c6a9ddcd5677e13fb0c8c2
https://doi.org/10.33774/chemrxiv-2021-3hwfv
https://doi.org/10.33774/chemrxiv-2021-3hwfv
Publikováno v:
Fedotov, D, Coriani, S & Hättig, C 2021, ' Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method ', Journal of Chemical Physics, vol. 154, no. 12, 124110 . https://doi.org/10.1063/5.0042759
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and approximate dou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b529f3f08a90e74b99aa4b12bdfcd07
Autor:
Raphael M. Jay, Victor Kimberg, Annette Pietzsch, Michael Odelius, Alexander Föhlisch, Sebastian Eckert, Thorsten Schmitt, Hans Ågren, Daniil A Fedotov, Dirk R. Rehn, Sergey Polyutov, Viktoriia Savchenko, Faris Gel'mukhanov, Mattis Fondell, Johannes Niskanen, Vinícius Vaz da Cruz, Rafael C. Couto, Nina Ignatova, Patrick Norman
Publikováno v:
The Journal of Chemical Physics
We report on a combined theoretical and experimental study of core excitation spectra of gas and liquid phase methanol as obtained with the use of X ray absorption spectroscopy XAS and resonant inelastic X ray scattering RIXS . The electronic transit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d46014ce93170842e820bac80526bb29
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-390678
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-390678
Autor:
Sonia Coriani, Henrik Koch, Alexander C. Paul, Marco Garavelli, Paolo Posocco, Daniil A. Fedotov, Roberto Improta, Fabrizio Santoro
Publikováno v:
Fedotov, D A, Paul, A C, Posocco, P, Santoro, F, Garavelli, M, Koch, H, Coriani, S & Improta, R 2021, ' Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods ', Journal of Chemical Theory and Computation, vol. 17, no. 3, pp. 1638–1652 . https://doi.org/10.1021/acs.jctc.0c01150
Journal of chemical theory and computation (Online) 17 (2021): 1638–1652. doi:10.1021/acs.jctc.0c01150
info:cnr-pdr/source/autori:Daniil A. Fedotov, Alexander C. Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Henrik Koch, Sonia Coriani, and Roberto Improta/titolo:Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods/doi:10.1021%2Facs.jctc.0c01150/rivista:Journal of chemical theory and computation (Online)/anno:2021/pagina_da:1638/pagina_a:1652/intervallo_pagine:1638–1652/volume:17
Journal of chemical theory and computation (Online) 17 (2021): 1638–1652. doi:10.1021/acs.jctc.0c01150
info:cnr-pdr/source/autori:Daniil A. Fedotov, Alexander C. Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Henrik Koch, Sonia Coriani, and Roberto Improta/titolo:Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods/doi:10.1021%2Facs.jctc.0c01150/rivista:Journal of chemical theory and computation (Online)/anno:2021/pagina_da:1638/pagina_a:1652/intervallo_pagine:1638–1652/volume:17
We present a computational study of the one-photon and excited-state absorption (ESA) from the two lowest energy excited states of uracil in the gas phase: an nπ* dark state (1n) and the lowest energy bright ππ* state (1π). The predictions of six
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eaa01b69c661a3cb9a16f258efc1b137
Autor:
'Daniil A. Fedotov
Publikováno v:
Alexander C. Paul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::a1c562d58209d0fdbb7cef4522c3857a
Autor:
'Daniil A. Fedotov
Publikováno v:
Fabrizio Santoro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::22b50a1ad040ce41b1024ceb9293ec9e
Autor:
Sonia Coriani, Kenneth T. Kongstad, Xue Ma, Tuo Li, Dan Staerk, Daniil A. Fedotov, Paul R. Hansen, Louise Kjaerulff, Karla Frydenvang
Publikováno v:
Li, T, Ma, X, Fedotov, D, Kjærulff, L, Frydenvang, K, Coriani, S, Hansen, P R, Kongstad, K T & Stærk, D 2020, ' Structure Elucidation of Prenyl-and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography ', Molecules, vol. 25, no. 7, 1706 . https://doi.org/10.3390/molecules25071706
Molecules, Vol 25, Iss 1706, p 1706 (2020)
Molecules
Li, T, Ma, X, Fedotov, D, Kjaerulff, L, Frydenvang, K A, Coriani, S, Hansen, P R, Kongstad, K T & Stærk, D 2020, ' Structure elucidation of prenyl-and geranyl substituted coumarins in Gerbera piloselloides by NMR spectroscopy, electronic circular dichroism calculations, and single crystal X-ray crystallography ', Molecules, vol. 25, 1706 . https://doi.org/10.3390/molecules25071706
Volume 25
Issue 7
Molecules, Vol 25, Iss 1706, p 1706 (2020)
Molecules
Li, T, Ma, X, Fedotov, D, Kjaerulff, L, Frydenvang, K A, Coriani, S, Hansen, P R, Kongstad, K T & Stærk, D 2020, ' Structure elucidation of prenyl-and geranyl substituted coumarins in Gerbera piloselloides by NMR spectroscopy, electronic circular dichroism calculations, and single crystal X-ray crystallography ', Molecules, vol. 25, 1706 . https://doi.org/10.3390/molecules25071706
Volume 25
Issue 7
Crude ethyl acetate extract of Gerbera piloselloides (L.) Cass. was investigated by dual high-resolution PTP1B/&alpha
glucosidase inhibition profiling and LC-PDA-HRMS. This indicated the presence of a series of unprecedented prenyl- and geranyl-
glucosidase inhibition profiling and LC-PDA-HRMS. This indicated the presence of a series of unprecedented prenyl- and geranyl-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b785f32a94ed98309393e749b4be80dc