JS Filhol
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First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
CD Taylor, SA Wasileski, JS Filhol, M Neurock
Physical Review B—Condensed Matter and Materials Physics 73 (16), 165402, 2006
Elucidation of the electrochemical activation of water over Pd by first principles
JS Filhol, M Neurock
Angewandte Chemie-International Edition 45 (3), 402-406, 2006
Modified charge transfer–embedded atom method potential for metal/metal oxide systems
XW Zhou, HNG Wadley, JS Filhol, MN Neurock
Physical Review B 69 (3), 035402, 2004
Polymorphs and colors of polydiacetylenes: a first principles study
JS Filhol, J Deschamps, SG Dutremez, B Boury, T Barisien, L Legrand, ...
Journal of the American Chemical Society 131 (20), 6976-6988, 2009
Thermodynamic origin of dendrite growth in metal anode batteries
A Hagopian, ML Doublet, JS Filhol
Energy & Environmental Science 13 (12), 5186-5197, 2020
Updated references for the structural, electronic, and vibrational properties of TiO2 (B) bulk using first-principles density functional theory calculations
M Ben Yahia, F Lemoigno, T Beuvier, JS Filhol, M Richard-Plouet, ...
The Journal of chemical physics 130 (20), 2009
Structure and electrical activity of rare-earth dopants in GaN
JS Filhol, R Jones, MJ Shaw, PR Briddon
Applied physics letters 84 (15), 2841-2843, 2004
An ab initio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt (111) surface
M Mamatkulov, JS Filhol
Physical Chemistry Chemical Physics 13 (17), 7675-7684, 2011
Interface electrochemistry in conversion materials for Li-ion batteries
AL Dalverny, JS Filhol, ML Doublet
Journal of Materials Chemistry 21 (27), 10134-10142, 2011
Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst,[([triple bond, length as m-dash] SiO) Re ([triple bond, length …
X Solans-Monfort, JS Filhol, C Copéret, O Eisenstein
New Journal of Chemistry 30 (6), 842-850, 2006
Synthesis and photophysical properties of stilbeneoctasilsesquioxanes. Emission behavior coupled with theoretical modeling studies suggest a 3-D excited state involving the …
RM Laine, S Sulaiman, C Brick, M Roll, R Tamaki, MZ Asuncion, ...
Journal of the American Chemical Society 132 (11), 3708-3722, 2010
Electrolyte reactivity in the double layer in mg batteries: an interface potential-dependent DFT study
A Kopač Lautar, J Bitenc, T Rejec, R Dominko, JS Filhol, ML Doublet
Journal of the American Chemical Society 142 (11), 5146-5153, 2020
Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface
N Lespes, JS Filhol
Journal of chemical theory and computation 11 (7), 3375-3382, 2015
Charge control of the water monolayer/Pd interface
JS Filhol, ML Bocquet
Chemical physics letters 438 (4-6), 203-207, 2007
An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd (1 1 1) surface
JS Filhol, ML Doublet
Catalysis today 202, 87-97, 2013
Phase diagrams for systems with low free energy variation: A coupled theory/experiments method applied to Li-graphite
JS Filhol, C Combelles, R Yazami, ML Doublet
The Journal of Physical Chemistry C 112 (10), 3982-3988, 2008
Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key
SN Steinmann, C Michel, R Schwiedernoch, JS Filhol, P Sautet
ChemPhysChem 16 (11), 2307-2311, 2015
Tuning topochemical polymerization of diacetylenes: a joint synthetic, structural, photophysical, and theoretical study of a series of analogues of a known reactive monomer, 1 …
J Deschamps, M Balog, B Boury, M Ben Yahia, JS Filhol, A van Der Lee, ...
Chemistry of Materials 22 (13), 3961-3982, 2010
Conceptual surface electrochemistry and new redox descriptors
JS Filhol, ML Doublet
The Journal of Physical Chemistry C 118 (33), 19023-19031, 2014
Microwave synthesis of a long-lasting phosphor
D Zitoun, L Bernaud, A Manteghetti, JS Filhol
Journal of Chemical Education 86 (1), 72, 2009
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