Výsledky vyhledávání - "Schwinn, Karno"

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Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

Autor: Toulouse, Julien, Schwinn, Karno, Zapata, Felipe, Levitt, Antoine, Cancès, Eric, Luppi, Eleonora

We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining

Externí odkaz: http://arxiv.org/abs/2211.07179

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Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

Autor: Schwinn, Karno, Zapata, Felipe, Levitt, Antoine, Cancès, Eric, Luppi, Eleonora, Toulouse, Julien

We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent range-separated hybr

Externí odkaz: http://arxiv.org/abs/2203.05951

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Efficient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome

Autor: Schwinn, Karno, Ferré, Nicolas, Huix-Rotllant, Miquel

Publikováno v: J. Chem. Theor. Comput. (2020)

Analytic second derivatives of electrostatic embedding (EE) quantum mechanics/molecular mechanics (QM/MM) energy are important for performing vibrational analysis and simulating vibrational spectra of quantum systems interacting with an environment r

Externí odkaz: http://arxiv.org/abs/1911.07784

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Akademický článek

Impact of the redox state of flavin chromophores on the UV–vis spectra, redox and acidity constants and electron affinities

Autor: Mondal, Padmabati ^*, Schwinn, Karno, Huix-Rotllant, Miquel ^*

Publikováno v: In Journal of Photochemistry & Photobiology, A: Chemistry 15 January 2020 387

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Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size.

Autor: Schwinn, Karno, Ferré, Nicolas, Huix-Rotllant, Miquel

Publikováno v: Journal of Chemical Physics; 7/28/2019, Vol. 151 Issue 4, pN.PAG-N.PAG, 4p, 1 Diagram

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Akademický článek

Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT.

Autor: Huix-Rotllant, Miquel, Schwinn, Karno, Pomogaev, Vladimir, Farmani, Maryam, Ferré, Nicolas, Lee, Seunghoon, Choi, Cheol Ho

Publikováno v: Journal of Chemical Theory & Computation; 1/10/2023, Vol. 19 Issue 1, p147-156, 10p

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Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of blue-light-induced infrared spectra of arabidopsis thaliana plant cryptochrome

Autor: Huix-Rotllant, Miquel, Schwinn, Karno, Ferré, Nicolas

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, In press, ⟨10.1039/D0CP06070D⟩
Physical Chemistry Chemical Physics, 2021, 23, pp.1666. ⟨10.1039/D0CP06070D⟩

International audience; Infrared (IR) spectroscopy of biological macromolecules is an undoubtedly valuable tool for analyzing chemical reactions. Currently, there is a lack of theoretical methods able to model successfully and efficiently simulate an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::2bacd0f574b3866254c6d9038a033351
https://hal.archives-ouvertes.fr/hal-03066310

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