Rodolphe Vuilleumier: search on Z-Library

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1

[WORLD SCIENTIFIC Proceedings of the International School of Physics - LERICI, Villa Marigola (7 – 18 July 1997)] Classical and Quantum Dynamics in Condensed Phase Simulations - Modelling proton transfer in solution using non-additive valence-bond force fields

VUILLEUMIER, RODOLPHE, BORGIS, DANIEL

Language:

english

File:

PDF, 1.57 MB

english

2

Unravelling the Hydration Structure of ThX 4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Spezia, Riccardo, Beuchat, Cesar, Vuilleumier, Rodolphe, D’Angelo, Paola, Gagliardi, Laura

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 3.09 MB

english, 2012

3

Computing three-dimensional densities from force densities improves statistical efficiency

Coles, Samuel W., Borgis, Daniel, Vuilleumier, Rodolphe, Rotenberg, Benjamin

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.69 MB

english, 2019

4

Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions

Asta, Adelchi J., Levesque, Maximilien, Vuilleumier, Rodolphe, Rotenberg, Benjamin

Journal:

Physical Review E

Year:

2017

Language:

english

File:

PDF, 351 KB

english, 2017

5

p of silicic acid in presence of La 3+ using single sweep method coupled to DFT-based molecular dynamics

Spezia, Riccardo, Vuilleumier, Rodolphe

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 541 KB

english, 2013

6

Proton conduction: Hopping along hydrogen bonds

Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

Nature Chemistry

Year:

2012

Language:

english

File:

PDF, 194 KB

english, 2012

7

Molecular Hydrodynamics from Memory Kernels

Lesnicki, Dominika, Vuilleumier, Rodolphe, Carof, Antoine, Rotenberg, Benjamin

Journal:

Physical Review Letters

Year:

2016

Language:

english

File:

PDF, 677 KB

english, 2016

8

Editorial

Hansen, Jean-Pierre, Meloni, Simone, Vuilleumier, Rodolphe

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 53 KB

english, 2013

9

On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

Scherrer, Arne, Agostini, Federica, Sebastiani, Daniel, Gross, E. K. U., Vuilleumier, Rodolphe

Journal:

Physical Review X

Year:

2017

Language:

english

File:

PDF, 1.10 MB

english, 2017

10

An Extended Empirical Valence Bond Model for Describing Proton Mobility in Water

Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

Israel Journal of Chemistry

Year:

1999

Language:

english

File:

PDF, 974 KB

english, 1999

11

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

Scherrer, Arne, Vuilleumier, Rodolphe, Sebastiani, Daniel

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.90 MB

english, 2016

12

Adiabatic motion and statistical mechanics via mass zero constrained dynamics

Bonella, Sara, Coretti, Alessandro, Vuilleumier, Rodolphe, Ciccotti, Giovanni

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.08 MB

2020

13

An Adiabatic Linearized Path Integral Approach for Quantum Time-Correlation Functions II: A Cumulant Expansion Method for Improving Convergence

Causo, Maria Serena, Ciccotti, Giovanni, Bonella, Sara, Vuilleumier, Rodolphe

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 126 KB

english, 2006

14

Atomic partial charges in condensed phase from an exact sum rule for infrared absorption

Vuilleumier, Rodolphe

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 265 KB

english, 2014

15

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

Fujii, Kentaro, Izumi, Yudai, Narita, Ayumi, Ghose, Krishna Kamol, López-Tarifa, Pablo, Touati, Alain, Spezia, Riccardo, Vuilleumier, Rodolphe, Gaigeot, Marie-Pierre, Politis, Marie-Françoise, Du Penh

Journal:

Radiation Research

Year:

2018

Language:

english

File:

PDF, 1.02 MB

english, 2018

16

Computation of pair distribution functions and three-dimensional densities with a reduced variance principle

Borgis, Daniel, Assaraf, Roland, Rotenberg, Benjamin, Vuilleumier, Rodolphe

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 366 KB

english, 2013

17

SPIE Proceedings [SPIE SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation - San Diego, CA (Sunday 9 July 1995)] Adaptive Optical Systems and Applications - Investigation of wavefront estimators using the Wavefront Control Experiment at Yerkes Observatory

Wild, Walter J., Kibblewhite, Edward J., Vuilleumier, Rodolphe, Scor, Vijuna, Shi, Fang, Farmiga, Nestor, Tyson, Robert K., Fugate, Robert Q.

Year:

1995

Language:

english

File:

PDF, 976 KB

english, 1995

18

Including many-body effects in models for ionic liquids

Mathieu Salanne, Benjamin Rotenberg, Sandro Jahn, Rodolphe Vuilleumier, Christian Simon, Paul A. Madden

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 640 KB

english, 2012

19

Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics

Pinilla, Carlos, Blanchard, Marc, Balan, Etienne, Natarajan, Suresh K., Vuilleumier, Rodolphe, Mauri, Francesco

Journal:

Geochimica et Cosmochimica Acta

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

20

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

Bovi, Daniele, Mezzetti, Alberto, Vuilleumier, Rodolphe, Gaigeot, Marie-Pierre, Chazallon, Bertrand, Spezia, Riccardo, Guidoni, Leonardo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.14 MB

english, 2011

21

Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water

François-Xavier Coudert, Rodolphe Vuilleumier, Anne Boutin

Journal:

Year:

2006

Language:

english

File:

PDF, 82 KB

english, 2006

22

Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations

Spezia, Riccardo, Nicolas, Cédric, Coudert, François-Xavier, Archirel, Pierre, Vuilleumier, Rodolphe, Boutin, Anne

Journal:

Molecular Simulation

Year:

2004

Language:

english

File:

PDF, 1.93 MB

english, 2004

23

Solvation of complex surfaces via molecular density functional theory

Levesque, Maximilien, Marry, Virginie, Rotenberg, Benjamin, Jeanmairet, Guillaume, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.09 MB

english, 2012

24

Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

Lasoroski, Aurélie, Vuilleumier, Rodolphe, Pollet, Rodolphe

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.25 MB

english, 2014

25

From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems

Rotenberg, Benjamin, Salanne, Mathieu, Simon, Christian, Vuilleumier, Rodolphe

Journal:

Physical Review Letters

Year:

2010

Language:

english

File:

PDF, 669 KB

english, 2010

26

Hydrothermal Breakdown of Flexible Metal-organic Frameworks: A Study by First-principles Molecular Dynamics

Haigis, Volker, Coudert, François-Xavier, Vuilleumier, Rodolphe, Boutin, Anne, Fuchs, Alain H.

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

File:

PDF, 7.51 MB

2015

27

Ultrafast Damage Following Radiation-Induced Oxidation of Uracil in Aqueous Solution

López-Tarifa, Pablo, Gaigeot, Marie-Pierre, Vuilleumier, Rodolphe, Tavernelli, Ivano, Alcamí, Manuel, Martín, Fernando, Hervé du Penhoat, Marie-Anne, Politis, Marie-Françoise

Journal:

Angewandte Chemie

Year:

2013

Language:

english

File:

PDF, 963 KB

english, 2013

28

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd( iii )(HPDO3A)(H 2 O)]

Khan, Shehryar, Pollet, Rodolphe, Vuilleumier, Rodolphe, Kowalewski, Jozef, Odelius, Michael

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.40 MB

english, 2017

29

A first-principles computational comparison of defect-free and disordered, fluorinated anatase TiO 2 (001) interfaces with water

Reeves, Kyle G., Dambournet, Damien, Laberty-Robert, Christel, Vuilleumier, Rodolphe, Salanne, Mathieu

Journal:

Year:

2020

File:

PDF, 653 KB

2020

30

Atomistic simulations of molten carbonates: Thermodynamic and transport properties of the Li 2 CO 3 —Na 2 CO 3 —K 2 CO 3 system

Desmaele, Elsa, Sator, Nicolas, Vuilleumier, Rodolphe, Guillot, Bertrand

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.01 MB

2019

31

Computer modeling of natural silicate melts: What can we learn from ab initio simulations

Rodolphe Vuilleumier, Nicolas Sator, Bertrand Guillot

Journal:

Geochimica et Cosmochimica Acta

Year:

2009

Language:

english

File:

PDF, 1.34 MB

english, 2009

32

Molecular Property Investigations of an ortho -Hydroxy Schiff Base Type Compound with the First-Principle Molecular Dynamics Approach

Jezierska-Mazzarello, Aneta, Vuilleumier, Rodolphe, Panek, Jarosław J., Ciccotti, Giovanni

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 2.78 MB

english, 2010

33

Hydrated Electron Production by Reaction of Hydrogen Atoms with Hydroxide Ions: A First-Principles Molecular Dynamics Study

Renault, Jean Philippe, Vuilleumier, Rodolphe, Pommeret, Stanislas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.46 MB

english, 2008

34

Ca$^{2+}$ - Cl$^-$ association in water revisited: the role of cation hydration

Salanne, Mathieu, Tazi, Sami, Vuilleumier, Rodolphe, Rotenberg, Benjamin

Journal:

Year:

2017

Language:

english

File:

PDF, 1.50 MB

english, 2017

35

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of ( S )-1-indanol

Le Barbu-Debus, Katia, Scherrer, Arne, Bouchet, Aude, Sebastiani, Daniel, Vuilleumier, Rodolphe, Zehnacker, Anne

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.23 MB

english, 2018

36

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

Ivano Tavernelli, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Carlos Stia, Marie-Anne Hervé du Penhoat, Marie-Françoise Politis

Journal:

Year:

2008

Language:

english

File:

PDF, 221 KB

english, 2008

37

Molecular Density Functional Theory of Water

Jeanmairet, Guillaume, Levesque, Maximilien, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 817 KB

english, 2013

38

Molecular density functional theory of solvation: From polar solvents to water

Zhao, Shuangliang, Ramirez, Rosa, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 881 KB

english, 2011

39

SPIE Proceedings [SPIE 1994 Symposium on Astronomical Telescopes & Instrumentation for the 21st Century - Kailua, Kona, HI (Sunday 13 March 1994)] Adaptive Optics in Astronomy - Field tests of the Wavefront Control Experiment

Wild, Walter J., Kibblewhite, Edward J., Shi, Fang, Carter, Barbara, Kelderhouse, Gary, Vuilleumier, Rodolphe, Manning, Herbert L., Ealey, Mark A., Merkle, Fritz

Year:

1994

Language:

english

File:

PDF, 445 KB

english, 1994

40

Erratum: “Van der Waals effects in ab initio water at ambient and supercritical conditions” [J. Chem. Phys. 135, 154503 (2011)]

Jonchiere, Romain, Seitsonen, Ari P., Ferlat, Guillaume, Saitta, A. Marco, Vuilleumier, Rodolphe

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 336 KB

english, 2015

41

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation

Levesque, Maximilien, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 774 KB

english, 2012

42

Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations

Martelli, Fausto, Abadie, Sacha, Simonin, Jean-Pierre, Vuilleumier, Rodolphe, Spezia, Riccardo

Journal:

Pure & Applied Chemistry

Year:

2012

Language:

english

File:

PDF, 217 KB

english, 2012

43

Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis

Agostini, Federica, Vuilleumier, Rodolphe, Ciccotti, Giovanni

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

44

SPIE Proceedings [SPIE 1994 Symposium on Astronomical Telescopes & Instrumentation for the 21st Century - Kailua, Kona, HI (Sunday 13 March 1994)] Adaptive Optics in Astronomy - Implementation of cw- and pulsed-laser beacons for astronomical adaptive optics systems

Kibblewhite, Edward J., Vuilleumier, Rodolphe, Carter, Barbara, Wild, Walter J., Jeys, Tom H., Ealey, Mark A., Merkle, Fritz

Year:

1994

Language:

english

File:

PDF, 525 KB

english, 1994

45

Atomistic simulations of molten carbonates: Thermodynamic and transport properties of the Li 2 CO 3 —Na 2 CO 3 —K 2 CO 3 system

Desmaele, Elsa, Sator, Nicolas, Vuilleumier, Rodolphe, Guillot, Bertrand

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.01 MB

english, 2019

46

Thermal versus electronic broadening in the density of states of liquid water

Patricia Hunt, Michiel Sprik, Rodolphe Vuilleumier

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 198 KB

english, 2003

47

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water

Riccardo Spezia,Yannick Jeanvoine,Rodolphe Vuilleumier

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1000 KB

english, 2014

48

Visualizing Chemical Reactions in Solution by Picosecond X-Ray Diffraction

Plech, Anton, Wulff, Michael, Bratos, Savo, Mirloup, Fabien, Vuilleumier, Rodolphe, Schotte, Friedrich, Anfinrud, Philip A.

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 286 KB

english, 2004

49

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

Spezia, Riccardo, Jeanvoine, Yannick, Beuchat, Cesar, Gagliardi, Laura, Vuilleumier, Rodolphe

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.00 MB

english, 2014

50

Ultrafast Damage Following Radiation-Induced Oxidation of Uracil in Aqueous Solution

López-Tarifa, Pablo, Gaigeot, Marie-Pierre, Vuilleumier, Rodolphe, Tavernelli, Ivano, Alcamí, Manuel, Martín, Fernando, Hervé du Penhoat, Marie-Anne, Politis, Marie-Françoise

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 986 KB

english, 2013

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