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Dipole moment, hydrogen bonding and IR spectrum of confined water
François-Xavier Coudert
,
Rodolphe Vuilleumier
,
Anne Boutin
Journal articles
hal-00121925v1
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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.
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.
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.
Journal articles
hal-02070261v1
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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
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
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 articles
cea-01675442v1
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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.
Journal articles
hal-02104384v1
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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 articles
hal-02110437v1
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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 articles
hal-04055173v1
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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
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 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.
Journal articles
hal-02959976v1
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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 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
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 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.
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
Journal articles
hal-01585233v1
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