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Molecular Simulation Volume 45, 2019 - Issue 4-5: Water
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Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems

A. SimonLaboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, Toulouse, FranceCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-2315-9490View further author information
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M. RapacioliLaboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, Toulouse, FranceView further author information
,
E. MichoulierLaboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, Toulouse, France;Laboratoire Collisions Agrégats et Réactivité LCAR/IRSAMC, Université de Toulouse and CNRS, Toulouse, FranceView further author information
,
L. ZhengLaboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, Toulouse, FranceView further author information
,
K. KorchaginaLaboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, Toulouse, FranceView further author information
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J. CunyLaboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, Toulouse, FranceORCID Iconhttp://orcid.org/0000-0002-7882-9156View further author information
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Pages 249-268 | Received 08 Jun 2018, Accepted 28 Nov 2018, Published online: 12 Dec 2018

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Fernand Spiegelman, Nathalie Tarrat, Jérôme Cuny, Leo Dontot, Evgeny Posenitskiy, Carles Martí, Aude Simon & Mathias Rapacioli. (2020) Density-functional tight-binding: basic concepts and applications to molecules and clusters. Advances in Physics: X 5:1.
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Articles from other publishers (16)

Mathias Rapacioli, Maysa Yusef Buey & Fernand Spiegelman. (2024) Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics.
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Nicolas Cinq, Aude Simon, Fernand Louisnard & Jérôme Cuny. (2023) Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion. The Journal of Physical Chemistry B 127:35, pages 7590-7601.
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H. Leboucher, A. Simon & M. Rapacioli. (2023) Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer. The Journal of Chemical Physics 158:11.
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Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle & Cristopher Camacho. (2023) Accelerating the density-functional tight-binding method using graphical processing units. The Journal of Chemical Physics 158:8.
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Xiaojuan Li, Xinlu Cheng & Hong Zhang. (2022) Modeling of laser-pulse induced small water cluster-(H 2 O) N ( N = 1–10) decomposition on suitable metal cluster catalysts . Physical Chemistry Chemical Physics 24:29, pages 17623-17631.
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Mathias Rapacioli & Nathalie Tarrat. (2022) Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene. Computation 10:3, pages 39.
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Linjie Zheng, Jérôme Cuny, Sébastien Zamith, Jean-Marc L'Hermite & Mathias Rapacioli. (2021) Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations. Physical Chemistry Chemical Physics 23:48, pages 27404-27416.
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Monu, Binod Kumar Oram & Biman Bandyopadhyay. (2021) A unified cost-effective method for the construction of reliable potential energy surfaces for H 2 S and H 2 O clusters . Physical Chemistry Chemical Physics 23:33, pages 18044-18057.
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Alhadji Malloum & Jeanet Conradie. (2021) Hydrogen bond networks of ammonia clusters: What we know and what we don’t know. Journal of Molecular Liquids 336, pages 116199.
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Léo Dontot, Fernand Spiegelman, Sébastien Zamith & Mathias Rapacioli. (2020) Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene. The European Physical Journal D 74:11.
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Jérôme Cuny, Jesus Cerda Calatayud, Narjes Ansari, Ali A. Hassanali, Mathias Rapacioli & Aude Simon. (2020) Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges. The Journal of Physical Chemistry B 124:34, pages 7421-7432.
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Yoshifumi Nishimura & Hiromi Nakai. (2020) Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations. Journal of Computational Chemistry 41:19, pages 1759-1772.
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Eric Michoulier, Céline Toubin, Aude Simon, Joëlle Mascetti, Christian Aupetit & Jennifer A. Noble. (2019) Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry C 124:5, pages 2994-3001.
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Aditya W. Sakti, Yoshifumi Nishimura & Hiromi Nakai. (2019) Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments. WIREs Computational Molecular Science 10:1.
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Bart Oostenrijk, Darío Barreiro, Noelle Walsh, Anna Sankari, Erik P. Månsson, Sylvain Maclot, Stacey L. Sorensen, Sergio Díaz-Tendero & Mathieu Gisselbrecht. (2019) Fission of charged nano-hydrated ammonia clusters – microscopic insights into the nucleation processes. Physical Chemistry Chemical Physics 21:46, pages 25749-25762.
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Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Serge Guy Nana Engo & Jeanet Conradie. (2019) Structures, relative stability and binding energies of neutral water clusters, (H 2 O) 2–30 . New Journal of Chemistry 43:33, pages 13020-13037.
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