Aude Marjolin
Aude Marjolin
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Adresse e-mail validée de pitt.edu
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Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies
A Marjolin, C Gourlaouen, C Clavaguéra, PY Ren, JC Wu, N Gresh, ...
Theoretical Chemistry Accounts 131 (4), 1198, 2012
622012
Thermodynamic Descriptors for Molecules That Catalyze Efficient CO2 Electroreductions
A Marjolin, JA Keith
ACS Catalysis 5 (2), 1123-1130, 2015
402015
Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics
A Marjolin, C Gourlaouen, C Clavaguéra, PY Ren, JP Piquemal, ...
Journal of molecular modeling 20 (10), 2471, 2014
282014
Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes
A Marjolin, C Gourlaouen, C Clavaguéra, JP Dognon, JP Piquemal
Chemical Physics Letters 563, 25-29, 2013
152013
Structural and Substituent Group Effects on Multielectron Standard Reduction Potentials of Aromatic N-Heterocycles
MC Groenenboom, K Saravanan, Y Zhu, JM Carr, A Marjolin, GG Faura, ...
The Journal of Physical Chemistry A 120 (34), 6888-6894, 2016
92016
Understanding the structure and electronic properties of Th4+-water complexes
C Gourlaouen, C Clavaguéra, A Marjolin, JP Piquemal, JP Dognon
Canadian Journal of Chemistry 91 (9), 821-831, 2013
62013
Theoretical Characterization of the Minimum-Energy Structure of (SF6)2
T Vazhappilly, A Marjolin, KD Jordan
The Journal of Physical Chemistry B 120 (8), 1788-1792, 2016
32016
Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields
R Chaudret, B De Courcy, A Marjolin, MC van Severen, PY Ren, JC Wu, ...
AIP Conference Proceedings 1504 (1), 699-702, 2012
22012
Unraveling the Electrochemical Reactivities of Aromatic N-Heterocycles with Quantum Chemistry
M Groenenboom, Y Zhu, K Saravanan, J Carr, A Marjolin, J Keith
24th North American Catalysis Society Meeting, 2015
2015
New generation force field for molecular dynamic simulation of lanthanide and actinide complexes in solution
A Marjolin, JP Dognon
RCTF2014 (14ème Rencontre des Chimistes Théoriciens Francophones), 2014
2014
Static and dynamic modelling of lanthanide and actinide cations in solution; Modelisation statique et dynamique de cations lanthanides et actinides en solution
A Marjolin
2012
Modélisation statique et dynamique de cations lanthanides et actinides en solution
A Marjolin
2012
Static and dynamic modelling of lanthanide and actinide cations in solution
A Marjolin
Universite Paris VI, 2012
2012
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