Tunnelling and zero-point motion in high-pressure ice M Benoit, D Marx, M Parrinello
Nature 392 (6673), 258-261, 1998
498 1998 New high-pressure phase of ice M Benoit, M Bernasconi, P Focher, M Parrinello
Physical review letters 76 (16), 2934, 1996
215 1996 Model of silica glass from combined classical and ab initio molecular-dynamics simulations M Benoit, S Ispas, P Jund, R Jullien
The European Physical Journal B-Condensed Matter and Complex Systems 13, 631-636, 2000
168 2000 Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between and M Benoit, S Ispas, ME Tuckerman
Physical Review B 64 (22), 224205, 2001
139 2001 First-Principles Calculation of the 17 O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca−O Bond, a Challenge for … M Profeta, M Benoit, F Mauri, CJ Pickard
Journal of the American Chemical Society 126 (39), 12628-12635, 2004
137 2004 Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study P Ganster, M Benoit, W Kob, JM Delaye
The Journal of chemical physics 120 (21), 10172-10181, 2004
134 2004 Reassigning hydrogen-bond centering in dense ice M Benoit, AH Romero, D Marx
Physical review letters 89 (14), 145501, 2002
116 2002 Structural and electronic properties of the sodium tetrasilicate glass from classical and ab initio molecular dynamics simulations S Ispas, M Benoit, P Jund, R Jullien
Physical Review B 64 (21), 214206, 2001
112 2001 Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study A Rahmani, M Benoit, C Benoit
Physical Review B 68 (18), 184202, 2003
101 2003 The shapes of protons in hydrogen bonds depend on the bond length M Benoit, D Marx
ChemPhysChem 6 (9), 1738-1741, 2005
100 2005 First-Principles Calculation of the 17 O NMR Parameters of a Calcium Aluminosilicate Glass M Benoit, M Profeta, F Mauri, CJ Pickard, ME Tuckerman
The Journal of Physical Chemistry B 109 (13), 6052-6060, 2005
97 2005 The vibrational dynamics of vitreous silica: Classical force fields vs. first principles M Benoit, W Kob
Europhysics Letters 60 (2), 269, 2002
69 2002 Fully crystalline faceted Fe–Au core–shell nanoparticles C Langlois, P Benzo, R Arenal, M Benoit, J Nicolaï, N Combe, A Ponchet, ...
Nano letters 15 (8), 5075-5080, 2015
66 2015 Fractionation of silicon isotopes in liquids: The importance of configurational disorder R Dupuis, M Benoit, E Nardin, M Méheut
Chemical Geology 396, 239-254, 2015
64 2015 First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism M Pöhlmann, M Benoit, W Kob
Physical Review B 70 (18), 184209, 2004
51 2004 Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics O Marsalek, PY Chen, R Dupuis, M Benoit, M Méheut, Z Bačić, ...
Journal of chemical theory and computation 10 (4), 1440-1453, 2014
48 2014 Density functional theory investigations of titanium γ-surfaces and stacking faults M Benoit, N Tarrat, J Morillo
Modelling and Simulation in Materials Science and Engineering 21 (1), 015009, 2012
47 2012 The role of quantum effects and ionic defects in high-density ice M Benoit, D Marx, M Parrinello
Solid State Ionics 125 (1-4), 23-29, 1999
46 1999 Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+ ‐montmorillonite clay surfaces B Belzunces, S Hoyau, M Benoit, N Tarrat, F Bessac
Journal of computational chemistry 38 (3), 133-143, 2017
44 2017 Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations S Ispas, M Benoit, P Jund, R Jullien
Journal of non-crystalline solids 307, 946-955, 2002
41 2002