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Use of Gaussian Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory
Rika Tandiana
,
Karwan Ali Omar
,
Eleonora Luppi
,
Fabien Cailliez
,
Nguyen-Thi Van-Oanh
Article dans une revue
hal-04298900v1
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Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches
Karwan Omar
,
Feven Korsaye
,
Rika Tandiana
,
Damien Tolu
,
Jean Deviers
The European Physical Journal. Special Topics, 2023, Ultrafast Phenomena from attosecond to picosecond timescales: theory and experiments, 232 (13), pp.2167-2193. ⟨10.1140/epjs/s11734-023-00905-6⟩
Article dans une revue
hal-04167356v1
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Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome
Jean Deviers
,
Fabien Cailliez
,
Bernardo Zúñiga Gutiérrez
,
Daniel Kattnig
,
Aurélien de la Lande
Article dans une revue
hal-03866613v1
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Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals
Jean Deviers
,
Fabien Cailliez
,
Aurélien de la Lande
,
Daniel Kattnig
Article dans une revue
hal-03852441v1
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Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations
Xiaojing Wu
,
Jérôme Hénin
,
Laura Baciou
,
Marc Baaden
,
Fabien Cailliez
Article dans une revue
hal-03382660v1
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
Aurélien de la Lande
,
Aurelio Alvarez-Ibarra
,
Karim Hasnaoui
,
Fabien Cailliez
,
Xiaojing Wu
Article dans une revue
hal-02129887v1
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Simulating Electron Dynamics in Polarizable Environments
Xiaojing Wu
,
Jean-Marie Teuler
,
Fabien Cailliez
,
Carine Clavaguéra
,
Dennis Salahub
Article dans une revue
hal-04032498v1
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Quantum effects in ultrafast electron transfers
within cryptochromes
Thiago Firmino
,
Etienne Mangaud
,
Fabien Cailliez
,
Adrien Devolder
,
David Mendive-Tapia
Article dans une revue
hal-01351594v1
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Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase
Fabien Cailliez
,
Pavel Müller
,
Thiago Firmino
,
Pascal Pernot
,
Aurelien de La Lande
Article dans une revue
hal-02290025v1
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ATP Binding and Aspartate Protonation Enhance Photoinduced Electron Transfer in Plant Cryptochrome
Fabien Cailliez
,
Pavel Müller
,
Michaël Gallois
,
Aurelien de La Lande
Article dans une revue
hal-02289823v1
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Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling
Zhe Peng
,
Fabien Cailliez
,
M. Dobrijevic
,
Pascal Pernot
Article dans une revue
hal-00685417v1
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Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations
Alain H. Fuchs
,
Fabien Cailliez
,
Boutin Anne
,
Isabelle Demachy
Article dans une revue
hal-00515055v1
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Water nanodroplets confined in zeolite pores
François-Xavier Coudert
,
Fabien Cailliez
,
Rodolphe Vuilleumier
,
Alain Fuchs
,
Anne Boutin
Article dans une revue
hal-02116837v1
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The effect of local defects on water adsorption in silicalite-1 Zeolite. A joint experimental and molecular simulation study
M. Trzpit
,
M. Soulard
,
J. Patarin
,
N. Desbiens
,
F. Cailliez
Langmuir, 2007, 23 (20), pp.10131-10139
Article dans une revue
hal-00185637v1
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The effect of local defects on water adsorption in silicalite-1 zeolite. A joint experimental and molecular simulation study
M. Trzpit
,
M. Soulard
,
J. Patarin
,
N. Desbiens
,
F. Cailliez
Langmuir, 2007, 23 (20), pp.10131-10139
Article dans une revue
hal-00180989v1
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Cadherin mechanics and complexation: the importance of calcium binding.
F. Cailliez
,
R. Lavery
Biophysical Journal, 2005, 89, pp.3895-3903
Article dans une revue
hal-00313392v1
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Secondary structure assignment that accurately reflects physical and evolutionary characteristics
Maria Vittoria Cubellis
,
Fabien Cailliez
,
Simon Lovell
Article dans une revue
hal-04032517v1
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Probing Protein Mechanics: Residue-Level Properties and Their Use in Defining Domains
Isabelle Navizet
,
Fabien Cailliez
,
Richard Lavery
Article dans une revue
hal-01334981v1
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Probing protein mechanics: residue-level properties and their use in defining domains.
Isabelle Navizet
,
F. Cailliez
,
R. Lavery
Biophysical Journal, 2004, 87, pp.1426-1435
Article dans une revue
hal-00313397v1
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