المؤلفون: Jean Deviers, Fabien Cailliez, Aurélien de la Lande, Daniel R. Kattnig

المصدر: Computational and Structural Biotechnology Journal, Vol 26, Iss , Pp 11-21 (2024)

مصطلحات موضوعية: Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S200103702300483XTest; https://doaj.org/toc/2001-0370Test

الوصول الحر: https://doaj.org/article/87774dc728c141db8768d3ca0847c22dTest

المؤلفون: Xiaojing Wu, Jérôme Hénin, Laura Baciou, Marc Baaden, Fabien Cailliez, Aurélien de la Lande

المصدر: Frontiers in Chemistry, Vol 9 (2021)

مصطلحات موضوعية: Marcus theory of electron transfer, reaction free energies, NADPH oxydase, molecular dynamics simulations (MD simulations), membrane protein, electron tunneling, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: https://www.frontiersin.org/articles/10.3389/fchem.2021.650651/fullTest; https://doaj.org/toc/2296-2646Test

الوصول الحر: https://doaj.org/article/417f7f6dcf814cc5b7fbbdca620e392aTest

المؤلفون: Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande

المصدر: Molecules, Vol 20, Iss 3, Pp 4780-4812 (2015)

مصطلحات موضوعية: Quantum Mechanical/Molecular Mechanical, QM/MM, density functional theory, deMon2k software, biomolecular modeling, auxiliary DFT, double asymptotic expansion, constrained DFT, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: http://www.mdpi.com/1420-3049/20/3/4780Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/1d53c5b6ce0d467f975353ca8918df0bTest

المؤلفون: Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster

المصدر: Molecules, Vol 24, Iss 9, p 1653 (2019)

مصطلحات موضوعية: QM/MM simulations, DFT, electron and nuclear dynamics, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1420-3049/24/9/1653Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/19533e8d49134635b184ea2901a19bf2Test

المؤلفون: Zheng Pei, Qi Ou, Yuezhi Mao, Junjie Yang, Aurélien de la Lande, Felix Plasser, Wanzhen Liang, Zhigang Shuai, Yihan Shao

مصطلحات موضوعية: Uncategorized, Physical Sciences, Chemical Sciences

العلاقة: 2134/14263808.v1; https://figshare.com/articles/journal_contribution/Elucidating_the_electronic_structure_of_a_delayed_fluorescence_emitter_via_orbital_interactions_excitation_energy_components_charge-transfer_numbers_and_vibrational_reorganization_energies/14263808Test

الإتاحة: https://figshare.com/articles/journal_contribution/Elucidating_the_electronic_structure_of_a_delayed_fluorescence_emitter_via_orbital_interactions_excitation_energy_components_charge-transfer_numbers_and_vibrational_reorganization_energies/14263808Test

المؤلفون: Aurélien de la Lande, Luis Ignacio Hernadez Segura, Andreas M Köster, Sergey Denisov, Mehran Mostafavi

العلاقة: https://zenodo.org/record/4290681Test; https://doi.org/10.5281/zenodo.4290681Test; oai:zenodo.org:4290681

الإتاحة: https://doi.org/10.5281/zenodo.4290681Test
https://doi.org/10.5281/zenodo.4290680Test
https://zenodo.org/record/4290681Test

المؤلفون: Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini

المصدر: Journal of Computational Chemistry. 43:1464-1473

مصطلحات موضوعية: Computational Mathematics, General Chemistry, Density Functional Theory

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f08b1cd5f9277d93dde5ddf88c11314aTest
https://doi.org/10.1002/jcc.26932Test

المؤلفون: Jan Řezáč, Aurélien de la Lande

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26b750a5e2539fa85b4df416fd679879Test
https://doi.org/10.26434/chemrxiv-2023-lh8vrTest

المؤلفون: Jean Deviers, Fabien Cailliez, Bernardo Zúñiga Gutiérrez, Daniel R. Kattnig, Aurélien de la Lande

المصدر: Physical Chemistry Chemical Physics. 24:16784-16798

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::f4b98ec85488f0f867f102f18d846e05Test
https://doi.org/10.1039/d1cp05804eTest

المؤلفون: Martínez, Pablo Antonio, Vock, Theresa, Kharchi, Liliane Racha, Pedroza-Montero, Jesus Nain, Wu, Xiaojing, Hasnaoui, Karim, Aurélien de la Lande

مصطلحات موضوعية: attosecond dynamics, real-time time-dependent density functional theory, variationally density fitting, GPU, radiation chemistry

العلاقة: https://zenodo.org/record/7827567Test; https://doi.org/10.5281/zenodo.7827567Test; oai:zenodo.org:7827567

الإتاحة: https://doi.org/10.5281/zenodo.7827567Test
https://doi.org/10.5281/zenodo.7827566Test
https://zenodo.org/record/7827567Test