Electronic structure and bonding in calcium apatite crystals: Hydroxyapatite, fluorapatite, chlorapatite, and bromapatite P Rulis, L Ouyang, WY Ching
Physical Review B 70 (15), 155104, 2004
221 2004 Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals WY Ching, P Rulis
OUP Oxford, 2012
168 2012 Ab initio elastic properties and tensile strength of crystalline hydroxyapatite WY Ching, P Rulis, A Misra
Acta Biomaterialia 5 (8), 3067-3075, 2009
150 2009 Ab initio study of the physical properties of γ-Al 2 O 3: lattice dynamics, bulk properties, electronic structure, bonding, optical properties, and ELNES/XANES spectra WY Ching, L Ouyang, P Rulis, H Yao
Physical Review B 78 (1), 014106, 2008
122 2008 Intrinsic mechanical properties of 20 MAX‐phase compounds WY Ching, Y Mo, S Aryal, P Rulis
Journal of the American Ceramic Society 96 (7), 2292-2297, 2013
118 2013 Electronic structure and optical conductivities of 20 MAX-phase compounds Y Mo, P Rulis, WY Ching
Physical Review B 86 (16), 165122, 2012
117 2012 Theoretical prediction of the structure and properties of cubic spinel nitrides WY Ching, SD Mo, L Ouyang, P Rulis, I Tanaka, M Yoshiya
Journal of the American Ceramic Society 85 (1), 75-80, 2002
116 2002 Mechanical properties, electronic structure and bonding of α-and β-tricalcium phosphates with surface characterization L Liang, P Rulis, WY Ching
Acta biomaterialia 6 (9), 3763-3771, 2010
99 2010 Accurate redetermination of the X-ray structure and electronic bonding in adenosylcobalamin L Ouyang, P Rulis, WY Ching, G Nardin, L Randaccio
Inorganic chemistry 43 (4), 1235-1241, 2004
96 2004 Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals CC Dharmawardhana, A Misra, S Aryal, P Rulis, WY Ching
Cement and Concrete Research 52, 123-130, 2013
93 2013 Electronic structure, bonding, charge distribution, and x-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles P Rulis, H Yao, L Ouyang, WY Ching
Physical Review B 76 (24), 245410, 2007
93 2007 Mechanism for amorphization of boron carbide B 4 C under uniaxial compression S Aryal, P Rulis, WY Ching
Physical Review B 84 (18), 184112, 2011
91 2011 The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R and 21R polymorphs of SiC WY Ching, YN Xu, P Rulis, L Ouyang
Materials Science and Engineering: A 422 (1-2), 147-156, 2006
88 2006 Vacancy-enhanced ferromagnetism in Fe-doped rutile Ti O 2 J Chen, P Rulis, L Ouyang, S Satpathy, WY Ching
Physical Review B 74 (23), 235207, 2006
76 2006 Complex Nonlinear Deformation of Nanometer Intergranular Glassy Films in J Chen, L Ouyang, P Rulis, A Misra, WY Ching
Physical review letters 95 (25), 256103, 2005
68 2005 Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ− Sn 3 N 4 WY Ching, P Rulis
Physical Review B 73 (4), 045202, 2006
67 2006 Structure and electronic properties of a continuous random network model of an amorphous zeolitic imidazolate framework (a-ZIF) P Adhikari, M Xiong, N Li, X Zhao, P Rulis, WY Ching
The Journal of Physical Chemistry C 120 (28), 15362-15368, 2016
59 2016 Mechanical properties and electronic structure of mullite phases using first‐principles modeling S Aryal, P Rulis, WY Ching
Journal of the American Ceramic Society 95 (7), 2075-2088, 2012
56 2012 Electronic structure and bonding of intergranular glassy films in polycrystalline : Ab initio studies and classical molecular dynamics simulations P Rulis, J Chen, L Ouyang, WY Ching, X Su, SH Garofalini
Physical Review B 71 (23), 235317, 2005
55 2005 Electronic structure and bonding in vitamin B12, cyanocobalamin L Ouyang, L Randaccio, P Rulis, EZ Kurmaev, A Moewes, WY Ching
Journal of Molecular Structure: THEOCHEM 622 (3), 221-227, 2003
54 2003