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Physical Review. E
|
July 16, 2017
Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions
Adelchi J Asta, Maximilien Levesque, Rodolphe Vuilleumier, et al.
The Journal of Chemical Physics
|
January 1, 2018
An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H<sub>2</sub>O)]
Shehryar Khan, Rodolphe Pollet, Rodolphe Vuilleumier, et al.
The Journal of Physical Chemistry. B
|
March 18, 2011
Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics
Riccardo Spezia, Bertrand Siboulet, Sacha Abadie, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 19, 2014
Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis
Riccardo Spezia, Yannick Jeanvoine, Cesar Beuchat, et al.
The Journal of Physical Chemistry. B
|
May 11, 2012
Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy
Riccardo Spezia, Cesar Beuchat, Rodolphe Vuilleumier, et al.
The Journal of Physical Chemistry. B
|
December 19, 2009
Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach
Aneta Jezierska-Mazzarello, Rodolphe Vuilleumier, Jarosław J Panek, et al.
Journal of the American Chemical Society
|
March 25, 2004
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction
Jochen Blumberger, Leonardo Bernasconi, Ivano Tavernelli, et al.
Journal of the American Chemical Society
|
December 14, 2011
Extension of Marcus picture for electron transfer reactions with large solvation changes
Rodolphe Vuilleumier, Kafui A Tay, Guillaume Jeanmairet, et al.
The Journal of Chemical Physics
|
August 20, 2014
Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert, et al.
The Journal of Chemical Physics
|
August 7, 2010
Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+)
Cyril Terrier, Pierre Vitorge, Marie-Pierre Gaigeot, et al.
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Search research articles
Search
Showing results (41-50 of 92) with videos related to
Sort By:
Page
of 10
Physical Review. E
|
July 16, 2017
Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions
Adelchi J Asta, Maximilien Levesque, Rodolphe Vuilleumier, et al.
The Journal of Chemical Physics
|
January 1, 2018
An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H<sub>2</sub>O)]
Shehryar Khan, Rodolphe Pollet, Rodolphe Vuilleumier, et al.
The Journal of Physical Chemistry. B
|
March 18, 2011
Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics
Riccardo Spezia, Bertrand Siboulet, Sacha Abadie, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 19, 2014
Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis
Riccardo Spezia, Yannick Jeanvoine, Cesar Beuchat, et al.
The Journal of Physical Chemistry. B
|
May 11, 2012
Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy
Riccardo Spezia, Cesar Beuchat, Rodolphe Vuilleumier, et al.
The Journal of Physical Chemistry. B
|
December 19, 2009
Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach
Aneta Jezierska-Mazzarello, Rodolphe Vuilleumier, Jarosław J Panek, et al.
Journal of the American Chemical Society
|
March 25, 2004
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction
Jochen Blumberger, Leonardo Bernasconi, Ivano Tavernelli, et al.
Journal of the American Chemical Society
|
December 14, 2011
Extension of Marcus picture for electron transfer reactions with large solvation changes
Rodolphe Vuilleumier, Kafui A Tay, Guillaume Jeanmairet, et al.
The Journal of Chemical Physics
|
August 20, 2014
Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert, et al.
The Journal of Chemical Physics
|
August 7, 2010
Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+)
Cyril Terrier, Pierre Vitorge, Marie-Pierre Gaigeot, et al.
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