On the prediction of band gaps from hybrid functional theory J Muscat, A Wander, NM Harrison
Chemical Physics Letters 342 (3-4), 397-401, 2001
1008 2001 First-principles calculations of the phase stability of TiO 2 J Muscat, V Swamy, NM Harrison
Physical Review B 65 (22), 224112, 2002
701 2002 The hardest known oxide LS Dubrovinsky, NA Dubrovinskaia, V Swamy, J Muscat, NM Harrison, ...
Nature 410 (6829), 653-654, 2001
437 2001 Density-functional theory studies of pyrite FeS2 (100) and (110) surfaces A Hung, J Muscat, I Yarovsky, SP Russo
Surface Science 513 (3), 511-524, 2002
169 2002 Structure and properties of ilmenite from first principles NC Wilson, J Muscat, D Mkhonto, PE Ngoepe, NM Harrison
Physical review B 71 (7), 075202, 2005
147 2005 The influence of soft vibrational modes on our understanding of oxide surface structure NM Harrison, XG Wang, J Muscat, M Scheffler
Faraday Discussions 114, 305-312, 1999
133 1999 Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO 2 (100) surface J Muscat, NM Harrison, G Thornton
Physical Review B 59 (3), 2320, 1999
103 1999 First-principles studies of the structural and electronic properties of pyrite FeS 2 J Muscat, A Hung, S Russo, I Yarovsky
Physical Review B 65 (5), 054107, 2002
101 2002 Density-functional theory studies of pyrite FeS2 (111) and (210) surfaces A Hung, J Muscat, I Yarovsky, SP Russo
Surface Science 520 (1-2), 111-119, 2002
93 2002 First-principles study of potassium adsorption on J Muscat, NM Harrison, G Thornton
Physical Review B 59 (23), 15457, 1999
90 1999 Ab initio simulation of molecular processes on oxide surfaces PJD Lindan, J Muscat, S Bates, NM Harrison, M Gillan
Faraday Discussions 106, 135-154, 1997
87 1997 Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results V Swamy, J Muscat, JD Gale, NM Harrison
Surface science 504, 115-124, 2002
84 2002 First-principles study of metallic iron interfaces A Hung, I Yarovsky, J Muscat, S Russo, I Snook, RO Watts
Surface science 501 (3), 261-269, 2002
72 2002 High-pressure phases of NC Wilson, SP Russo, J Muscat, NM Harrison
Physical Review B 72 (2), 024110, 2005
57 2005 The physical and electronic structure of the rutile (001) surface J Muscat, NM Harrison
Surface science 446 (1-2), 119-127, 2000
55 2000 First principles studies of the surface of galena PbS J Muscat, JD Gale
Geochimica et Cosmochimica Acta 67 (5), 799-805, 2003
38 2003 A combined ab initio and photoelectron study of galena (PbS) J Muscat, C Klauber
Surface science 491 (1-2), 226-238, 2001
37 2001 Surface to bulk charge transfer at an alkali metal/metal oxide interface R Lindsay, E Michelangeli, BG Daniels, M Polcik, A Verdini, L Floreano, ...
Surface science 547 (1-2), L859-L864, 2003
29 2003 The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and hybrid functional treatments of … N Wilson, J Muscat
Molecular Simulation 28 (10-11), 903-915, 2002
22 2002 The phase stability, surface structure and defect chemistry of titanium dioxide from first principles techniques J Muscat
PQDT-Global, 1999
21 1999 