| Polymeric nitrogen C Mailhiot, LH Yang, AK McMahan Physical Review B 46 (22), 14419, 1992 | 512 | 1992 |
| Atomistic modeling of the fracture of polycrystalline diamond OA Shenderova, DW Brenner, A Omeltchenko, X Su, LH Yang Physical Review B 61 (6), 3877, 2000 | 451 | 2000 |
| Ab initio pseudopotential calculations of B diffusion and pairing in Si J Zhu, TD Dela Rubia, LH Yang, C Mailhiot, GH Gilmer Physical Review B 54 (7), 4741, 1996 | 270 | 1996 |
| Six low-strain zinc-blende half metals: An ab initio investigation JE Pask, LH Yang, CY Fong, WE Pickett, S Dag Physical review B 67 (22), 224420, 2003 | 225 | 2003 |
| Quantum-based atomistic simulation of materials properties in transition metals JA Moriarty, JF Belak, RE Rudd, P Söderlind, FH Streitz, LH Yang Journal of Physics: Condensed Matter 14 (11), 2825, 2002 | 176 | 2002 |
| Accurate atomistic simulation of (a/2) 〈111〉 screw dislocations and other defects in bcc tantalum LH Yang, P Söderlind, JA Moriarty Philosophical Magazine A 81 (5), 1355-1385, 2001 | 158 | 2001 |
| Atomic Scale Observations of Metal-Induced Gap States at MgO/Cu Interfaces DA Muller, DA Shashkov, R Benedek, LH Yang, J Silcox, DN Seidman Physical review letters 80 (21), 4741, 1998 | 150 | 1998 |
| First-principles formation energies of monovacancies in bcc transition metals P Söderlind, LH Yang, JA Moriarty, JM Wills Physical Review B 61 (4), 2579, 2000 | 145 | 2000 |
| Structural and electronic properties of pentacene molecule and molecular pentacene solid RG Endres, CY Fong, LH Yang, G Witte, C Wöll Computational materials science 29 (3), 362-370, 2004 | 125 | 2004 |
| First Principles Simulation of a Ceramic Metal Interface with Misfit R Benedek, A Alavi, DN Seidman, LH Yang, DA Muller, C Woodward Physical review letters 84 (15), 3362, 2000 | 124 | 2000 |
| Adhesive energy and charge transfer for MgO/Cu heterophase interfaces R Benedek, M Minkoff, LH Yang Physical Review B 54 (11), 7697, 1996 | 120 | 1996 |
| Electronic structure of solid 1, 3, 5-triamino-2, 4, 6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials CJ Wu, LH Yang, LE Fried, J Quenneville, TJ Martinez Physical Review B 67 (23), 235101, 2003 | 105 | 2003 |
| Catalytic behaviour of dense hot water CJ Wu, LE Fried, LH Yang, N Goldman, S Bastea Nature chemistry 1 (1), 57-62, 2009 | 93 | 2009 |
| Site preferences and formation energies of substitutional Si, Nb, Mo, Ta, and W solid solutions in L 1 0 Ti-Al C Woodward, S Kajihara, LH Yang Physical Review B 57 (21), 13459, 1998 | 89 | 1998 |
| Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler L Damewood, B Busemeyer, M Shaughnessy, CY Fong, LH Yang, ... Physical Review B 91 (6), 064409, 2015 | 75 | 2015 |
| Half-Metallic Digital Ferromagnetic Heterostructure Composed of a -Doped Layer of Mn in Si MC Qian, CY Fong, K Liu, WE Pickett, JE Pask, LH Yang Physical review letters 96 (2), 027211, 2006 | 72 | 2006 |
| High-temperature phonon stabilization of -uranium from relativistic first-principles theory P Söderlind, B Grabowski, L Yang, A Landa, T Björkman, P Souvatzis, ... Physical Review B—Condensed Matter and Materials Physics 85 (6), 060301, 2012 | 66 | 2012 |
| De novo ultrascale atomistic simulations on high-end parallel supercomputers A Nakano, RK Kalia, K Nomura, A Sharma, P Vashishta, F Shimojo, ... The International Journal of High Performance Computing Applications 22 (1 …, 2008 | 66 | 2008 |
| Electronic and magnetic properties of zinc blende half-metal superlattices CY Fong, MC Qian, JE Pask, LH Yang, S Dag Applied physics letters 84 (2), 239-241, 2004 | 66 | 2004 |
| Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface: R Benedek, DN Seidman, M Minkoff, LH Yang, A Alavi Physical Review B 60 (23), 16094, 1999 | 65 | 1999 |
