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 | 1011 | 2001 |
First-principles calculations of the phase stability of TiO 2 J Muscat, V Swamy, NM Harrison Physical Review B 65 (22), 224112, 2002 | 703 | 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 | 170 | 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 | 94 | 2002 |
First-principles study of potassium adsorption on surfaces 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 from first principles 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 |