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authFullName_s : Rodolphe Vuilleumier
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Dipole moment, hydrogen bonding and IR spectrum of confined water

François-Xavier Coudert , Rodolphe Vuilleumier , Anne Boutin
ChemPhysChem, 2006, 7, pp.2464. ⟨10.1002/cphc.200600561⟩
Journal articles hal-00121925v1

Gadolinium chelates for medical imaging: understanding mechanisms from ab-initio simulations

Rodolphe Pollet , Aurélie Lasoroski , Rodolphe Vuilleumier
JUJOLS 2015, May 2015, Bagès, France
Conference papers cea-02356713v1
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Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form

Marie-Anne Hervé Du Penhoat , Krishna Kamol Ghose , Marie-Pierre Gaigeot , Rodolphe Vuilleumier , Kentaro Fujii , et al.
Physical Chemistry Chemical Physics, 2015, 17 (48), pp.32375-32383. ⟨10.1039/c5cp05196g⟩
Journal articles hal-01271323v1
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Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations

Riccardo Spezia , Cédric Nicolas , François-Xavier Coudert , Pierre Archirel , Rodolphe Vuilleumier , et al.
Molecular Simulation, 2004, 30 (11 & 12), pp.749-754. ⟨10.1080/0892702042000270142⟩
Journal articles hal-00203013v1
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Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of ( S )-1-indanol

Katia Le Barbu-Debus , Arne Scherrer , Aude Bouchet , Daniel Sebastiani , Rodolphe Vuilleumier , et al.
Physical Chemistry Chemical Physics, 2018, 20 (21), pp.14635-14646. ⟨10.1039/c8cp01695j⟩
Journal articles hal-02070261v1

Double differential cross sections for liquid water ionization by fast electron impact

Maria Laura De Sanctis , Marie-Françoise Politis , Rodolphe Vuilleumier , Carlos R. Stia , Omar A. Fojón
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2017, 71 (5), pp.125. ⟨10.1140/EPJD/E2017-70615-Y⟩
Journal articles hal-02110179v1
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Water nanodroplets confined in zeolite pores

François-Xavier Coudert , Fabien Cailliez , Rodolphe Vuilleumier , Alain Fuchs , Anne Boutin
Faraday Discussions, 2009, 141, pp.377-398. ⟨10.1039/b804992k⟩
Journal articles istex hal-02116837v1
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An $ab$ $initio$ CASSCF study of Zero Field Splitting Fluctuations in the Octet Ground State of Aqueous [Gd(III)(HPDO3A)(H$_2$O)]

Shehryar Khan , Rodolphe Pollet , Rodolphe Vuilleumier , Jozef Kowalewski , Michael Odelius
Journal of Chemical Physics, 2017, 147, pp.244306. ⟨10.1063/1.5010347⟩
Journal articles cea-01675442v1

Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons

Kentaro Fujii , Yudai Izumi , Ayumi Narita , Krishna Kamol Ghose , Pablo Lopez-Tarifa , et al.
Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
Journal articles hal-02104384v1

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

Marie-Anne Hervé Du Penhoat , Nely Rodríguez Moraga , Marie-Pierre Gaigeot , Rodolphe Vuilleumier , Ivano Tavernelli , et al.
Journal of Physical Chemistry A, 2018, 122 (24), pp.5311-5320. ⟨10.1021/ACS.JPCA.8B04787⟩
Journal articles hal-02110437v1

Molecular dynamics simulations of a silver atom in water : evidence for a dipolar excitonic state.

Riccardo Spezia , Cédric Nicolas , Anne Boutin , Rodolphe Vuilleumier
Physical Review Letters, 2003, 91, pp.208304
Journal articles hal-00137642v1
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Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

Jessica Bowles , Sascha Jähnigen , Rodolphe Vuilleumier , Florent Calvo , Carine Clavaguéra , et al.
Journal of Chemical Physics, 2023, 158, pp.094305. ⟨10.1063/5.0135608⟩
Journal articles hal-04055173v1

TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter

Federica Agostini , Basile F. E. Curchod , Rodolphe Vuilleumier , Ivano Tavernelli , E. K. U. Gross
handbook of materials modeling, 2018, In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham., pp.1-41. ⟨10.1007/978- 3- 319- 42913- 7_43-1⟩
Journal articles hal-04130019v1
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Computation of Solid-State Vibrational Circular Dichroism in the Periodic Gauge

Sascha Jähnigen , Anne Zehnacker , Rodolphe Vuilleumier
Journal of Physical Chemistry Letters, 2021, pp.7213-7220. ⟨10.1021/acs.jpclett.1c01682⟩
Journal articles hal-03311633v1
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Ab Initio Molecular Dynamics Simulations to Interpret the Molecular Fragmentation Induced in Deoxyribose by Synchrotron Soft X-Rays

Marie-Anne Hervé Du Penhoat , Anis Hamila , Marie-Pierre Gaigeot , Rodolphe Vuilleumier , Kentaro Fujii , et al.
Quantum Beam Science, 2019, 3 (4), pp.24. ⟨10.3390/qubs3040024⟩
Journal articles hal-02959976v1

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Marie Basire , Félix Mouhat , Guillaume Fraux , Amélie Bordage , Jean-Louis Hazemann , et al.
Journal of Chemical Physics, 2017, 146 (13), pp.134102. ⟨10.1063/1.4979199⟩
Journal articles hal-01575066v1
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How Crystal Symmetry Dictates Non-Local Vibrational Circular Dichroism in the Solid State

Sascha Jähnigen , Katia Le Barbu-Debus , Régis Guillot , Rodolphe Vuilleumier , Anne Zehnacker
Angewandte Chemie International Edition, 2022, ⟨10.1002/anie.202215599⟩
Journal articles hal-03926814v1
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Computing three-dimensional densities from force densities improves statistical efficiency

Samuel W. Coles , Daniel Borgis , Rodolphe Vuilleumier , Benjamin Rotenberg
Journal of Chemical Physics, 2019, 151 (6), pp.064124. ⟨10.1063/1.5111697⟩
Journal articles hal-02285093v1
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Assessing Cluster Models of Solvation for the Description of Vibrational Circular Dichroism Spectra: Synergy between Static and Dynamic Approaches

Katia Le Barbu-Debus , Jessica Bowles , Sascha Jähnigen , Carine Clavaguéra , Florent Calvo , et al.
Physical Chemistry Chemical Physics, 2020, 22 (45), pp.26047-26068. ⟨10.1039/D0CP03869E⟩
Journal articles hal-03014777v1
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On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

Arne Scherrer , Federica Agostini , Daniel Sebastiani , E. k. u. Gross , Rodolphe Vuilleumier
Physical Review X, 2017, 7 (3), pp.031035. ⟨10.1103/PhysRevX.7.031035⟩
Journal articles hal-01585233v1