Electronic structure calculations for solids and molecules: theory and computational methods J Kohanoff
Cambridge university press, 2006
846 2006 Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on Supported Au ZP Liu, XQ Gong, J Kohanoff, C Sanchez, P Hu
Physical review letters 91 (26), 266102, 2003
498 2003 Optical properties of porous silicon: A first-principles study F Buda, J Kohanoff, M Parrinello
Physical review letters 69 (8), 1272, 1992
467 1992 Ab initio molecular dynamics simulation of a room temperature ionic liquid MG Del Pópolo, RM Lynden-Bell, J Kohanoff
The Journal of Physical Chemistry B 109 (12), 5895-5902, 2005
309 2005 Simulations of ionic liquids, solutions, and surfaces RM Lynden-Bell, MG Del Popolo, TGA Youngs, J Kohanoff, CG Hanke, ...
Accounts of chemical research 40 (11), 1138-1145, 2007
299 2007 Ab Initio Molecular Dynamics with Excited ElectronsA Alavi, J Kohanoff, M Parrinello, D Frenkel
Physical review letters 73 (19), 2599, 1994
290 1994 Ab initio simulation of charged slabs at constant chemical potentialAY Lozovoi, A Alavi, J Kohanoff, RM Lynden-Bell
The Journal of Chemical Physics 115 (4), 1661-1669, 2001
258 2001 Structure and dynamics of a confined ionic liquid. Topics of relevance to dye-sensitized solar cells C Pinilla, MG Del Pópolo, RM Lynden-Bell, J Kohanoff
The Journal of Physical Chemistry B 109 (38), 17922-17927, 2005
242 2005 Nonadiabatic forces in ion-solid interactions: The initial stages of radiation damage AA Correa, J Kohanoff, E Artacho, D Sánchez-Portal, A Caro
Physical review letters 108 (21), 213201, 2012
170 2012 The puzzling stability of monatomic gold wires JA Torres, E Tosatti, A Dal Corso, F Ercolessi, JJ Kohanoff, FD Di Tolla, ...
Surface Science 426 (3), L441-L446, 1999
168 1999 Polarization relaxation in an ionic liquid confined between electrified walls C Pinilla, MG Del Pópolo, J Kohanoff, RM Lynden-Bell
The Journal of Physical Chemistry B 111 (18), 4877-4884, 2007
165 2007 Electronic Stopping Power in Gold: The Role of Electrons and the Anomaly MA Zeb, J Kohanoff, D Sánchez-Portal, A Arnau, JI Juaristi, E Artacho
Physical review letters 108 (22), 225504, 2012
157 2012 Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals S Koval, J Kohanoff, RL Migoni, E Tosatti
Physical Review Letters 89 (18), 187602, 2002
155 2002 A possible new highly stable fulleride cluster: Li12C60 J Kohanoff, W Andreoni, M Parrinello
Chemical physics letters 198 (5), 472-477, 1992
146 1992 Simulation of interfaces between room temperature ionic liquids and other liquids RM Lynden-Bell, J Kohanoff, MG Del Popolo
Faraday discussions 129, 57-67, 2005
141 2005 First-principles study of ferroelectricity and isotope effects in H-bonded crystals S Koval, J Kohanoff, J Lasave, G Colizzi, RL Migoni
Physical Review B 71 (18), 184102, 2005
129 2005 Density functional theory: basics, new trends and applications J Kohanoff, NI Gidopoulos
Handbook of molecular physics and quantum chemistry 2 (Part 5), 532-568, 2003
128 2003 Picosecond metrology of laser-driven proton bursts B Dromey, M Coughlan, L Senje, M Taylor, S Kuschel, ...
Nature communications 7 (1), 1-6, 2016
115 2016 Solid molecular hydrogen: The broken symmetry phase J Kohanoff, S Scandolo, GL Chiarotti, E Tosatti
Physical review letters 78 (14), 2783, 1997
111 1997 Excess electron localization in solvated DNA bases M Smyth, J Kohanoff
Physical Review Letters 106 (23), 238108, 2011
90 2011