Density-functional tight-binding: basic concepts and applications to molecules and clusters

Autor: Fernand Spiegelman, Nathalie Tarrat, Jérôme Cuny, Leo Dontot, Evgeny Posenitskiy, Carles Martí, Aude Simon, Mathias Rapacioli

Publikováno v: Advances in Physics: X, Vol 5, Iss 1 (2020)

The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodolo

Externí odkaz: https://doaj.org/article/469a4c6bf9014d51a619a2500a228e59

PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars

Autor: Olivier Berné, Émilie Habart, Els Peeters, Alain Abergel, Edwin A. Bergin, Jeronimo Bernard-Salas, Emeric Bron, Jan Cami, Emmanuel Dartois, Asunción Fuente, Javier R. Goicoechea, Karl D. Gordon, Yoko Okada, Takashi Onaka, Massimo Robberto, Markus Röllig, Alexander G. G. M. Tielens, Sílvia Vicente, Mark G. Wolfire, Felipe Alarcón, C. Boersma, Amélie Canin, Ryan Chown, Daniel Dicken, David Languignon, Romane Le Gal, Marc W. Pound, Boris Trahin, Thomas Simmer, Ameek Sidhu, Dries Van De Putte, Sara Cuadrado, Claire Guilloteau, Alexandros Maragkoudakis, Bethany R. Schefter, Thiébaut Schirmer, Stéphanie Cazaux, Isabel Aleman, Louis Allamandola, Rebecca Auchettl, Giuseppe Antonio Baratta, Salma Bejaoui, Partha P. Bera, Goranka Bilalbegović, John H. Black, Francois Boulanger, Jordy Bouwman, Bernhard Brandl, Philippe Brechignac, Sandra Brünken, Andrew Burkhardt, Alessandra Candian, Jose Cernicharo, Marin Chabot, Shubhadip Chakraborty, Jason Champion, Sean W. J. Colgan, Ilsa R. Cooke, Audrey Coutens, Nick L. J. Cox, Karine Demyk, Jennifer Donovan Meyer, Cécile Engrand, Sacha Foschino, Pedro García-Lario, Lisseth Gavilan, Maryvonne Gerin, Marie Godard, Carl A. Gottlieb, Pierre Guillard, Antoine Gusdorf, Patrick Hartigan, Jinhua He, Eric Herbst, Liv Hornekaer, Cornelia Jäger, Eduardo Janot-Pacheco, Christine Joblin, Michael Kaufman, Francisca Kemper, Sarah Kendrew, Maria S. Kirsanova, Pamela Klaassen, Collin Knight, Sun Kwok, Álvaro Labiano, Thomas S.-Y. Lai, Timothy J. Lee, Bertrand Lefloch, Franck Le Petit, Aigen Li, Hendrik Linz, Cameron J. Mackie, Suzanne C. Madden, Joëlle Mascetti, Brett A. McGuire, Pablo Merino, Elisabetta R. Micelotta, Karl Misselt, Jon A. Morse, Giacomo Mulas, Naslim Neelamkodan, Ryou Ohsawa, Alain Omont, Roberta Paladini, Maria Elisabetta Palumbo, Amit Pathak, Yvonne J. Pendleton, Annemieke Petrignani, Thomas Pino, Elena Puga, Naseem Rangwala, Mathias Rapacioli, Alessandra Ricca, Julia Roman-Duval, Joseph Roser, Evelyne Roueff, Gaël Rouillé, Farid Salama, Dinalva A. Sales, Karin Sandstrom, Peter Sarre, Ella Sciamma-O’Brien, Kris Sellgren, Matthew J. Shannon, Sachindev S. Shenoy, David Teyssier, Richard D. Thomas, Aditya Togi, Laurent Verstraete, Adolf N. Witt, Alwyn Wootten, Nathalie Ysard, Henning Zettergren, Yong Zhang, Ziwei E. Zhang, Junfeng Zhen

Publikováno v: Publications of the Astronomical Society of the Pacific
Publications of the Astronomical Society of the Pacific, 2022, 134 (1035), pp.054301. ⟨10.1088/1538-3873/ac604c⟩
Publications of the Astronomical Society of the Pacific, 134, 1-22
Astronomical Society of the Pacific. Publications, 134(1035)
Publications of the Astronomical Society of the Pacific, 134(1035):054301. University of Chicago
Publications of the Astronomical Society of the Pacific, 134(1035):054301
Berné, O, Habart, É, Peeters, E, Abergel, A, Bergin, E A, Bernard-Salas, J, Bron, E, Cami, J, Dartois, E, Fuente, A, Goicoechea, J R, Gordon, K D, Okada, Y, Onaka, T, Robberto, M, Röllig, M, Tielens, A G G M, Vicente, S, Wolfire, M G, Alarcón, F, Boersma, C, Canin, A, Chown, R, Dicken, D, Languignon, D, Le Gal, R, Pound, M W, Trahin, B, Simmer, T, Sidhu, A, Van De Putte, D, Cuadrado, S, Guilloteau, C, Maragkoudakis, A, Schefter, B R, Schirmer, T, Cazaux, S, Aleman, I, Allamandola, L, Auchettl, R, Antonio Baratta, G, Bejaoui, S, Bera, P P, Bilalbegović, G, Black, J H, Boulanger, F, Bouwman, J, Brandl, B, Brechignac, P, Brünken, S, Burkhardt, A, Candian, A, Cernicharo, J, Chabot, M, Chakraborty, S, Champion, J, Colgan, S W J, Cooke, I R, Coutens, A, Cox, N L J, Demyk, K, Donovan Meyer, J, Engrand, C, Foschino, S, García-Lario, P, Gavilan, L, Gerin, M, Godard, M, Gottlieb, C A, Guillard, P, Gusdorf, A, Hartigan, P, He, J, Herbst, E, Hornekaer, L, Jäger, C, Janot-Pacheco, E, Joblin, C, Kaufman, M, Kemper, F, Kendrew, S, Kirsanova, M S, Klaassen, P, Knight, C, Kwok, S, Labiano, Á, Lai, T S Y, Lee, T J, Lefloch, B, Le Petit, F, Li, A, Linz, H, MacKie, C J, Madden, S C, Mascetti, J, McGuire, B A, Merino, P, Micelotta, E R, Misselt, K, Morse, J A, Mulas, G, Neelamkodan, N, Ohsawa, R, Omont, A, Paladini, R, Elisabetta Palumbo, M, Pathak, A, Pendleton, Y J, Petrignani, A, Pino, T, Puga, E, Rangwala, N, Rapacioli, M, Ricca, A, Roman-Duval, J, Roser, J, Roueff, E, Rouillé, G, Salama, F, Sales, D A, Sandstrom, K, Sarre, P, Sciamma-O'brien, E, Sellgren, K, Shannon, M J, Shenoy, S S, Teyssier, D, Thomas, R D, Togi, A, Verstraete, L, Witt, A N, Wootten, A, Ysard, N, Zettergren, H, Zhang, Y, Zhang, Z E & Zhen, J 2022, ' PDRs4All : A JWST Early Release Science Program on Radiative Feedback from Massive Stars ', Publications of the Astronomical Society of the Pacific, vol. 134, no. 1035, 054301 . https://doi.org/10.1088/1538-3873/ac604c
Publications of the Astronomical Society of the Pacific, 134, 1035, pp. 1-22

22 pags., 8 figs., 1 tab.
Massive stars disrupt their natal molecular cloud material through radiative and mechanical feedback processes. These processes have profound effects on the evolution of interstellar matter in our Galaxy and throughout

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eef73975e3b0f8c52eaaf7a3e69e054a
https://hdl.handle.net/2066/250976

Electronic effects in the dissociative ionisation of pyrene clusters

Autor: Gustavo A. Garcia, Léo Dontot, Mathias Rapacioli, Fernand Spiegelman, Philippe Bréchignac, Laurent Nahon, Christine Joblin

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2023, 25 (6), pp.4501-4510. ⟨10.1039/D2CP05679H⟩

International audience; We present a combined experimental and theoretical study on the dissociative ionisation of clusters of pyrene. We measured the experimental appearance energies in the photon energy range 7.2–12.0 eV of the fragments formed f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ce51c99202d29f3dc30bf3cefc94e6b
https://hal.science/hal-04031689/document

Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

Autor: Maysa Yusef Buey, Tzonka Mineva, Mathias Rapacioli

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (3), pp.16. ⟨10.1007/s00214-022-02878-6⟩

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30f587e722d36520f8e0268a89782a9f
https://doi.org/10.1007/s00214-022-02878-6

Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations

Autor: Linjie Zheng, Jean-Marc L'Hermite, Mathias Rapacioli, Jérôme Cuny, Sébastien Zamith

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2021, 23 (48), pp.27404-27416. ⟨10.1039/D1CP03228C⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (48), pp.27404-27416. ⟨10.1039/D1CP03228C⟩

Collision-induced dissociation experiments of hydrated molecular species can provide a wealth of important information. However, they often need a theoretical support to extract chemical information. In the present article, in order to provide a deta

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c840e902555577cb4e57ca223b03b1b5
https://pubmed.ncbi.nlm.nih.gov/34859809