Publications

2020

440. Wai-Yim Ching, Saro San, Jamieson Brechtl, Ridwan Sakidja, Miqin Zhang and Peter K Liaw, “New perspective on the electronic structure and multiatomic bonding in 13 biocompatible high entropy alloys”,  npj: Computational Materials. DOI: 10.1038/s41524-020-0321-x

439. Hang Ping, Lokendra Poudel,Hao Xie,Weijian Fang,Pengcheng Zhai,Weimin Wang,Hao Wang, Wai-Yim Ching, Zhengyi Fu. “Interfacial interaction and role of silaffin-derived protein inbiosilicification”, Nanoscale Science. March, (2020) DOI: 10.1039/D0NR00669F

438. Mo Xiong, Xiujian Zhao, Neng Li, Puja Adhikari, Paul Rulis and Wai-Yim Ching. “Effects of the Halogenated Imidazolate Linker on the Fundamental Properties of Amorphous Zeolitic Imidazolate”, J. Non-crystalline Solids. doi: 10.1016/j.jnoncrysol.2020.120005.

437. Neng Li, Hailong Wang,Anqi Qiu,,Zhongbo Hu, and Wai-Yim Ching “Unraveling the effects of linker substitution on structural, electronic and optical properties of amorphous zeolitic imidazolate frameworks-62 (a-ZIF62) glass: a DFT study”, RSC Advances.(11-28-2019) DOI :10.1039/C9RA09977H

436. Wai-Yim Ching, Encyclopedia of Materials: Technical Ceramics and Glasses, Book Chapter: “Ceramic Genome: Total bond order density”, (Elsevier Encyclopedia of Materials). Accepted.

2019

433. Puja Adhikari, Saro San, CiaZhi Zhou, Rdiwan Sakidja, and Wai-Yim Ching, “Electronic structure and mechanical properties of crystalline precipitate phases M₂₃C₆ (M = Cr, W, Mo, Fe) in Ni-based superalloys”, Materials Research Express Vol.6, NO 11, (2019) Materials Research Express

432. Puja Adhikari, Layla Shafei, Saro San, Paul Rulis, and Wai-Yim Ching, “Origin of the existence of inter-granular glassy film in β-Si₃N₄”,  J. Amer. Ceram. Soc. (2019) DOI: 10.1111/jace.16818

431. Khagendra Baral, Aize Li and Wai-Yim Ching, “Structure and properties of Na-doped aluminosilicate glasses and implications on leaching effect using ab initio molecular dynamics” AIP-Advances. 9 (7), 075218 (2019). https://doi.org/10.1063/1.5092617

430. Tianju Chen, Ridwan Sakidja, Wai-Yim Ching, Caizhi Zhou^, “Crystal plasticity modeling of void growth on grain boundaries in polycrystalline Ni-based superalloys”, JOM (2019). https://doi.org/10.1007/s11837-019-03694-3.

429. Redouane Khaoulaf, Puja Adhikari, Mohamed Harcharras, Khalid Brouzi, Hamid Ez-Zahraouy and Wai-Yim Ching, “Atomic-scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-principles Calculations”, Appl. Sci. 2019, 9(5), 840; doi:10.3390/app9050840.

428. Bahaa Jawad, L. Poudel, Rudolf Podgornik, Nicole F. Steinmetz and Wai-Yim Ching, “Molecular Mechanism and Binding Free Energy of Doxorubicin intercalation in DNA”, Physical Chemistry Chemical Physics, 2019, DOI: 10.1039/C8CP06776G.

427. Hailong Wang,Neng Li, Xiujian Zhao,Zhongbo Hu, Thomas D. Bennett and Wai-Yim Ching, “Structural, electronic and dielectric properties of a large random network model of amorphous ZIFs and its analogues”, Journal of the American Ceramic Society 102 (8), 4602-4611 (2019). https://doi.org/10.1088/2053-1591/ab4fb8

434. Wei Zhang, Yuchen Liu, Yanchun Zhou, Wai-Yim Ching, Qian Li, Wenxian Li, Jiong Yang and Bin Liu. “Anti-perovskite carbides and nitrides A₃BX: a new family of damage tolerant ceramics”. J. Materials Science and Technology: https://doi.org/10.1016/j.jmst.2019.08.043 (2019).

435. Wai-Yim Ching, Lokendra Poudel, Saro San, and Khagendra Baral, “Interfacial interaction between Suolunite crystal and silica binding peptide for novel bioinspired cement” ACS: Combinatory Science. (2019) 21, 12, 794-804, https://doi.org/10.1021/acscombsci.9b00131.

2018

426. Puja Adhikari, Neng Li, Paul Rulis, and Wai-Yim Ching, “Deformation behavior of amorphous zeolitic imidazolate framework (a-ZIF): from supersoft material to complex organometallic alloy”, PCCP  (2018), 20, 29001–29011  ISSN 1463-9076, DOI: 10.1039/c8cp05610b.

425. Khagendra Baral, Aize Li and Wai-Yim Ching, “Understanding the atomistic origin of hydration effects in single and mixed bulk alkali-silicate glasses” J. Am. Ceram Soc, (2018). DOI: 10.1111/jace.15917. Volume102, Issue1January 2019, Pages 207-22.

424. C. C. Dharamawardhana, Anil Misra, and Wai-Yim Ching, “Theoretical investigation of C-(A)-S-H (I) cement hydrates”, Construction and Building Materials. 184, 30, 536-548, (2018), Https://doi.org/10.1016/j.conbuildmat.2018.07.004

423. Saro San, Neng Li, Yong Tao, Wenqin Zhang, Fazhou Wang and Wai-Yim Ching, “Understanding the Atomic and Electronic Structures Origin of mechanical property in thaumasite and ettringite mineral crystals”, J. Am. Ceram Soc. (2018).  DOI: 10.1111/jace.15774.

422. Tao, Yong, Wenqin Zhang, Dechen Shang, Zhongsheng Xia, Neng Li, Wai-Yim Ching, Fazhou Wang, and Shuguang Hu. “Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: A theoretical study.” Cement and Concrete Research 109 (2018): 19-29.

421. Ching, Wai‐Yim, Masato Yoshiya, Puja Adhikari, Paul Rulis, Yuichi Ikuhara, and Isao Tanaka. “First‐principles study in an inter‐granular glassy film model of silicon nitride.” Journal of the American Ceramic Society (2018).

420. Poudel, Lokendra, and Wai-Yim Ching. “Interaction between Capsid Coat Protein and MS2 Bacteriophage SSRNA with Different Loop Motif for Virus Assembly Process.” Biophysical Journal 114, no. 3 (2018): 252a.

419. Gong, Maogang, Puja Adhikari, Youpin Gong, Ti Wang, Qingfeng Liu, Bhupal Kattel, Wai‐Yim Ching, Wai‐Lun Chan, and Judy Z. Wu. “Polarity‐Controlled Attachment of Cytochrome C for High‐Performance Cytochrome C/Graphene van der Waals Heterojunction Photodetectors.” Advanced Functional Materials 28, no. 5 (2018): 1704797.

2017

418. Poudel, Lokendra, Candan Tamerler, Anil Misra, and Wai-Yim Ching. “Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite.” The Journal of Physical Chemistry C 121, no. 51 (2017): 28354-28363.

417. Adhikari, Puja, Redouane Khaoulaf, Hamid Ez-Zahraouy, and Wai-Yim Ching. “Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7) 2· 2H2O.” Royal Society open science 4, no. 12 (2017): 170982.

416. Baral, Khagendra, Aize Li, and Wai-Yim Ching. “Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses.” The Journal of Physical Chemistry A 121, no. 40 (2017): 7697-7708.

415. Adhikari, Puja, Chamila C. Dharmawardhana, and Wai‐Yim Ching. “Structure and properties of hydrogrossular mineral series.” Journal of the American Ceramic Society (2017).

414. M. Wan, M. Xiong, N. Li, B. Liu, S. Wang, W.Y. Ching, X. Zhao, “Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO₂“, Applied Surface Science, 410, 363 (2017). DOI:10.1016/j.apsusc.2017.03.138.

413. Baral, Khagendra, and Wai-Yim Ching. “Electronic structures and physical properties of Na2O doped silicate glass.” Journal of Applied Physics 121, no. 24 (2017): 245103. 412. Poudel, Lokendra, Reidun Twarock, Nicole F. Steinmetz, Rudolf Podgornik, and Wai-Yim Ching. “Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA.” The Journal of Physical Chemistry B 121, no. 26 (2017): 6321-6330.

411. Poudel, Lokendra, Rudolf Podgornik, and Wai-Yim Ching. “The Hydration Effect and Selectivity of Alkali Metal Ions on Poly (ethylene glycol) Models in Cyclic and Linear Topology.” The Journal of Physical Chemistry A 121, no. 24 (2017): 4721-4731. 410. Y. Gong, P. Adhikari, Q. Liu, T. Wang, M. Gong, W.L. Chan, W.Y. Ching, J.Z. Wu, “Designing interface of carbon nanotube/biomaterials for high-performance ultra-broadband photodetection”, ACS Applied Materials & Interfaces, 9, 11016 (2017). DOI:10.1021/acsami.7b00352.

2016
409. B. Hunca, C. Dharmawardhana, R. Sakidja, and W.Y. Ching, “Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Zr _41.2Ti _13.8Cu_12.5Ni₁₀Be_22.5“, Physical Review B, 94, 144207 (2016). DOI:10.1103/PhysRevB.94.144207.

408. S. Sundararaman, W.Y. Ching, and L. Huang, “Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations”, Journal of Non-Crystalline Solids, 445 (2016). DOI:10.1016/j.jnoncrysol.2016.05.012.

407. K. Baral, P. Adhikari, and W. Y. Ching, “Ab initio Modeling of the Electronic Structures and Physical Properties of a-Si1− xGexO2 Glass (x= 0 to 1)”, Journal of the American Ceramic Society, 1 (2016). DOI:10.1111/jace.14386.

406. P. Adhikari, M. Xiong, N. Li, X. Zhao, P. Rulis, and W.Y. Ching, “Structure and electronic properties of a continuous random network model of amorphous zeolitic imidazolate framework (a-ZIF)”, The Journal of Physical Chemistry C 120, 15362 (2016). DOI: 10.1021/acs.jpcc.6b06337.

405. C. C. Dharamawardhana, M. Bakare, A. Misra and W. Y. Ching, “Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates”, Journal of the American Ceramic Society 99, 2120 (2016). DOI: 10.1111/jace.14214.

404. A. Adhikary, S. Mohapatra, S. Lee, Y. S. Hor, P. Adhikari, W. Y. Ching, and A. Choudhury, “Metallic Ternary Telluride with Sphalerite Superstructure”, Inorganic Chemistry 55, 2114 (2016).  DOI:10.1021/acs.inorgchem.sb02516.

403. J. Eifler, R. Podgornik, V. A. Parsegian, R. H. French, N. Steinmetz, and W.Y. Ching, “Charge distribution and Hydrogen Bonding of a Collagen α2-chain using structural models for dry, hydrated and protonated/deprotonated structural models”, International Journal of Quantum Chemistry 116, 681 (2016). DOI: 10.1002/qua.25089

402. L. Poudel, N.F. Steinmetz, R.H. French, V.A. Parsegian, R. Podgornik, and W.Y. Ching, “Implication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNA”, Physical Chemistry Chemical Physics 18, 21573, (2016). DOI: 10.1039/C6CP04357G

401. A. Hussain, S. Mehmood, M. N. Rasool, S. Aryal, P. Rulis, and W. Y. Ching, “Electronic Structure, Mechanical and Optical Properties of CaO·Al2O3 System: A First Principle Approach”, Indian Journal of Physics 90, 917 (2016). DOI: 10.1007/s12648-015-0830-5

2015

400. B. Walker, C. C. Dharmawardhana, N. Dari, P. Rulis, W. Y. Ching, “Electronic structure and optical properties of amorphous GeO₂ in comparison to amorphous SiO₂“, Journal of Non-Crystalline Solids 428, 176 (2015).  DOI: 10.1016/j.jnoncrysol.2015.08.018

399. S. Aryal, R. Sakidja, L. Ouyang, and W. Y. Ching, “Elastic and electronic properties of Ti₂Al(C_xN_1−x) solid solutions”, Journal of the European Ceramic Society 35, 3219 (2015). DOI: 10.1016/j.jeurceramsoc.2015.03.023

398. J. C. Hopkins, R. Podgornik, W. Y. Ching, R. H. French, and V. A. Parsegian, “Disentangling the Effects of Shape and Dielectric Response in van der Waals Interactions between Anisotropic Bodies”, The Journal of Physical Chemistry C 119, 19083  (2015).  DOI: 10.1021/acs.jpcc.5b01870

397. S. Aryal, K. Matsunagab and W. Y. Ching, “Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped hydroxyapatite (HAP)”, Journal of the Mechanical Behavior of Biomedical Materials 47 135, (2015). DOI:10.1016/j.jmbbm.2015.03.018

396. L. Poudel, A. M. Wen, R. H. French, V. A. Parsegian, R. Podgornik, N. F. Steinmetz, and W.Y. Ching, “Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments”, ChemPhysChem 16, 1451 (2015).  DOI: 10.1002/cphc.201402893

395. C. Dhakal, S. Aryal, R. Sakidja, and W.Y. Ching, “Approximate lattice thermal conductivity of MAX phases at high temperature”, Journal of the European Ceramic Society 35, 3203 (2015). DOI: 10.1016/j.jeurceramsoc.2015.04.013

394. S. Aryal, R. Sakidja, L. Ouyang, and W. Y. Ching, “Elastic and electronic properties of Ti2Al(CxN1−x) solid solutions”, Journal of the European Ceramic Society 30, 3219 (2015).  DOI:10.1016/j.jeurceramsoc.2015.03.023

393. X. D. Wang, S. Aryal, C. Zhong, W. Y. Ching, H. W. Sheng, H. Zhang, D. X. Zhang, Q. P. Cao and J. Z. Jiang, “Atomic picture of elastic deformation in a metallic glass”, Scientific Reports 5, (2015). DOI:10.1038/srep09184

392. D.M. Dryden, J.C. Hopkins, L.K. Denoyer, L. Poudel, N.F. Steinmetz, W.Y. Ching, R. Podgornik, A. Parsegian,and R.H. French, “van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects”, Langmuir 31, 10145 (2015).  DOI: 10.1021/acs.langmuir.5b00106

391. C.C. Dharmawardhana, R. Sakidja, S. Aryal, W. Y. Ching, “In search of zero thermal expansion anisotropy in Mo 5 Si 3 by strategic alloying”, Journal of Alloys and Compounds 620, 427 (2015). DOI: 10.1016/j.jallcom.2014.09.144

390. J.B. Schimelman, D.M. Dryden, L. Poudel, K.E. Krawiec, Y. Ma, R. Podgornik, A. Parsegian, L. K. Denoyer, W.Y. Ching, N. F. Steinmetz and R.H. French, “Optical properties and electronic transitions of DNA oligonucleotides as a function of composition and stacking sequence”, Physical Chemistry Chemical Physics (2015).  DOI: 10.1039/c4cp03395g

2014

389. C.C. Dharmawardhana, A. Misra,and W. Y. Ching, “Quantum Mechanical Metric for Internal Cohesion in Cement Crystals”, Scientific reports 4, 7332 (2014). DOI: 10.1038/srep07332

388. N. Li, R. Sakidja, and W. Y. Ching, “Ab initio study on the adsorption mechanism of oxygen on Cr₂AlC (0001) surface”, Applied Surface Science 315, 45 (2014). DOI: 10.1016/j.apsusc.2014.07.065

387. L. Poudel, P. Rulis, L. Liang and W. Y. Ching, “Electronic Structure, stacking energy, partial charge, and hydrogen bonding in four periodic B-DNA models”, Physical Review E 90, 022705 (2014). DOI: 10.1103/PhysRevE.90.022705

386. P. Adhikari, A. M. Wen, R. H. French, V. A. Parsegian, N. F. Steinmetz, R. Podgornik and W. Y. Ching, “Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide”, Scientific reports 4, 5605 (2014). DOI: 10.1038/srep05605

385. S. Aryal, R. Sakidja, M. W. Barsoum, W. Y. Ching, “A genomic approach to the stability, elastic, and electronic properties of the MAX phases”, physica status solidi (b) 251, 1480 (2014). DOI: 10.1002/pssb.201451226

384. Y. Mo, S. Aryal, P. Rulis, W. Y. Ching, “Crystal Structure and Elastic Properties of Hypothesized MAX Phase-Like Compound (Cr₂Hf)₂Al₃C₃“, Journal of the American Ceramic Society 97, 2646 (2014). DOI: 10.1111/jace.12987

383. T. Dennenwaldt, J. Ciston, U. Dahmen, W. Y. Ching, F. J. Pucher, W. Schnick, and C. Scheu, “High-Resolution Spectroscopy of Bonding in a Novel BeP₂N₄ Compound”, Microscopy and Microanalysis 20 (03), 664 (2014). DOI: 10.1017/S1431927614000713

382. J. C. Hopkins, D. M. Dryden, W. Y. Ching, R. H. French, V. A. Parsegian, and R. Podgornik, “Dielectric response variation and the strength of van der Waals interactions”, Journal of colloid and interface science 417, 278 (2014). DOI: 10.1016/j.jcis.2013.10.040

381. J. Eifler, P. Rulis, R. Tai, and W. Y. Ching, “Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins”, Polymers 6 (2), 491 (2014).  DOI: 10.3390/polym6020491

380. J. C. Hopkins, D. M. Dryden, W. Y. Ching, R. H. French, V. A. Parsegian, and R. Podgornik, “Dependence of the strength of van der Waals interactions on the details of the dielectric response variation”, MRS Proceedings 1648, (2014). DOI: 10.1557/opl.2014.426

379. D. M. Dryden, Y. Ma, J. Schimelman, D. Acosta, L. Liu, O. Akkus, M. Younesi, I. Anowarul, L. K. Denoyer, W. Y. Ching, R. Podgornik, V. A. Parsegian, N. F. Steinmetz and R. H. French, “Optical Properties and van der Waals-London Dispersion Interactions in Inorganic and Biomolecular Assemblies”, MRS Proceedings 1619, (2014). DOI: 10.1557/opl.2014.301

378. N. Li, R. Sakidja, S. Aryal, and W. Y. Ching, “Densification of a continuous random network model of amorphous SiO₂ glass”, Physical Chemistry Chemical Physics 16 (4), 1500 (2014). DOI: 10.1039/C3CP53192A

377. Neng Li and Wai-Yim Ching, “Structural, electronic and optical properties of a large random network model of amorphous SiO₂ glass”, Journal of Non-Crystalline Solids 383, 28 (2014). DOI: 10.1016/j.jnoncrysol.2013.04.049

2013

376. Liaoyuan Wang, Yuxiang Mo, Paul Rulis, and W. Y. Ching, “Spectroscopic properties of crystalline elemental boron and the implications on B₁₁C-CBC”, Royal Society of Chemistry (RSC) Advances 3, 25374 (2013). DOI: 10.1039/C3RA44586K

375. Neng Li, Ridwan Sakidja, and Wai-Yim Ching, “Oxidation of Cr₂AlC (0001): Insights from Ab Initio Calculations”, Journal of The Minerals, Metals & Materials Society (JOM) 65 (11), 1487 (2013). DOI: 10.1007/s11837-013-0741-x

374. N. Li, C.C. Dharmawardhana, K.L. Yao, and W. Y. Ching, “Theoretical characterization on intrinsic ferrimagnetic phase in nanoscale laminated Cr₂GeC”, Solid State Communications 174, 43 (2013). DOI: 10.1016/j.ssc.2013.09.014

373. Liaoyuan Wang, Paul Rulis, and W. Y. Ching, “Calculation of core-level excitation in some MAX-phase compounds”, Journal of Applied Physics 114, 023708 (2013). DOI: 10.1063/1.4813221

372. C. C. Dharmawardhana, R. Sakidja, S. Aryal, and W. Y. Ching, “Temperature dependent mechanical properties of Mo-Si-B compounds via ab initio molecular dynamics”, APL Materials 1, 012106 (2013). DOI: 10.1063/1.4809539

371. C. C. Dharmawardhana, A. Misra, S. Aryal, P. Rulis, and W. Y. Ching, “Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals”, Cement and Concrete Research 52, 123 (2013). DOI: 10.1016/j.cemconres.2013.05.009

370. Wai-Yim Ching, Yuxiang Mo, Sitaram Aryal, and Paul Rulis, “Intrinsic Mechanical Properties of 20 MAX-Phase Compounds”, Journal of the American Ceramic Society 96 (7), 2292 (2013). DOI: 10.1111/jace.12376

369. S. Aryal, M.C. Gao, L. Ouyang, P. Rulis, and W. Y. Ching, “Ab initio studies of Mo-based alloys: Mechanical, elastic, and vibrational properties”, Intermetallics 38, 116 (2013). DOI: 10.1016/j.intermet.2013.03.002

368. Anil Misra and W. Y. Ching, “Theoretical nonlinear response of complex single crystal under multi-axial tensile loading”, Scientific Reports 3, 1488 (2013). DOI: 10.1038/srep01488

367. Neng Li, K.L. Yao, and W.Y. Ching, “Density Functional Characterization of Carbon-Anion and Cation Doping impacts on Band Gap Engineering in SrTiO3”, (accepted by AIP Advances).

366. N. Li, K.L. Yao, G.H. Zhong, and W.Y. Ching, “Half-metallicity in the ferrimagnet [Mn^II(enH)(H₂O)][Cr^III(CN)₆]·H₂O: Ab initio study”, Solid State Communications 158, 61 (2013). DOI: 10.1016/j.ssc.2012.12.005

365. Rick F. Rajter, Roger H. French, W.Y. Ching, Rudolf Podgornik, and V. Adrian Parsegian, “Chirality-dependent properties of carbon nanotubes: electronic structure, optical dispersion properties, Hamaker coefficients and van der Waals–London dispersion interactions”, Royal Society of Chemistry (RSC) Advances 3, 823 (2013). DOI: 10.1039/C2RA20083J

2012

364. Sitaram Aryal, Paul Rulis, and Wai-Yim Ching, “Mechanical Properties and Electronic Structure of Mullite Phases Using First-Principles Modeling”, Journal of the American Ceramic Society 95 (7), 2075 (Feature Article) (2012). DOI: 10.1111/j.1551-2916.2012.05172.x

363. Yuxiang Mo, Paul Rulis, and W. Y. Ching, “Electronic structure and optical conductivities of 20 MAX-phase compounds”, Physical Review B 86, 165122 (2012). DOI: 10.1103/PhysRevB.86.165122

2011

362. Sitaram Aryal, Paul Rulis, and W. Y. Ching, “Mechanism for amorphization of boron carbide B₄C under uniaxial compression”, Physical Review B 84, 184112 (2011). DOI: 10.1103/PhysRevB.84.184112

361. Sitaram Aryal, Paul Rulis, Lizhi Ouyang, and W. Y. Ching, “Structure and properties of the low-density phase ι-Al₂O₃ from first principles”, Physical Review B 84, 174123 (2011). DOI: 10.1103/PhysRevB.84.174123

360. P. Rulis, L. Wang, B. Walker, and W. Y. Ching, “Spectral analysis of the electronic structure of γ-B₂₈“, Journal of Superhard Materials 33 (6), 394 (2011). DOI: 10.3103/S1063457612060044

359. Altaf Hussain, Sitaram Aryal, Paul Rulis, M. Arshad Choudhry, Jun Chen, and W.Y. Ching, “Ab initio electronic structure calculations and optical properties of ordered and disordered Ni₃Al”, Journal of Alloys and Compounds 509 (17), 5230 (2011). DOI: 10.1016/j.jallcom.2011.02.071

358. W. Y. Ching, Sitram Aryal, Paul Rulis, and Wolfgang Schnick, “Electronic structure and physical properties of the spinel-type phase of BeP₂N₄ from all-electron density functional calculations”, Physical Review B 83, 155109 (2011). DOI: 10.1103/PhysRevB.83.155109

357. Paul Rulis and W. Y. Ching, “Theoretical ELNES spectra of Si-K, Si-L, N-K, and O-K edges of an intergranular glassy film model in β-Si₃N₄“, Journal of Materials Science 46 (12), 4191 (2011). DOI: 10.1007/s10853-011-5351-9

356. Lei Liang, Paul Rulis, Lizhi Ouyang, and W. Y. Ching, “Ab initio investigation of hydrogen bonding and network structure in a supercooled model of water”, Physical Review B 83, 024201 (2011). DOI: 10.1103/PhysRevB.83.024201

355. Yang Yang, W. Y. Ching, and Anil Misra, “Higher-Order Continuum Theory Applied to Fracture Simulation of Nanoscale Intergranular Glassy Film”, Journal of Nanomechanics and Micromechanics 1 (2), 60 (2011). DOI: 10.1061/(ASCE)NM.2153-5477.0000030

2010

354. A. Altay, C.B. Carter, P. Rulis, W.-Y. Ching, I. Arslan, and M.A. Gülgün, “Characterizing CA₂ and CA₆ using ELNES”, Journal of Solid State Chemistry 183 (8),1776 (2010). DOI: 10.1016/j.jssc.2010.05.028

353. W. Y. Ching, Paul Rulis, Lizhi Ouyang, Sitaram Aryal, and Anil. Misra, “Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic β-Si₃N₄“, Physical Review B 81, 214120 (2010). DOI: 10.1103/PhysRevB.81.214120

352. A. Šiber, R. F. Rajter, R. H. French, W. Y. Ching, V. A. Parsegian, and R. Podgornik, “Optically anisotropic infinite cylinder above an optically anisotropic half space: Dispersion interaction of a single-walled carbon nanotube with a substrate”, Journal of Vacuum Science & Technology B 28 (3), C4A17 (2010). DOI: 10.1116/1.3416904

351. Roger H. French, V. Adrian Parsegian, Rudolf Podgornik, Rick F. Rajter, Anand Jagota, Jian Luo, Dilip Asthagiri, Manoj K. Chaudhury, Yet-ming Chiang, Steve Granick, Sergei Kalinin, Mehran Kardar, Roland Kjellander, David C. Langreth, Jennifer Lewis, Steve Lustig, David Wesolowski, John S. Wettlaufer, Wai-Yim Ching, Mike Finnis, Frank Houlihan, O. Anatole von Lilienfeld, Carel Jan van Oss, and Thomas Zemb, “Long range interactions in nanoscale science”, Review of Modern Physics 82 (2), 1887 (2010). DOI: 10.1103/RevModPhys.82.1887

350. L. Liang, P. Rulis, and W.Y. Ching, “Mechanical properties, electronic structure and bonding of α- and β-tricalcium phosphates with surface characterization”, Acta Biomaterialia 6 (9), 3763 (2010). DOI: 10.1016/j.actbio.2010.03.033

2009

349. Lei Liang, Paul Rulis, Bart Kahr, and W. Y. Ching, “Theoretical study of the large linear dichroism of herapathite”, Physical Review B 80, 235132 (2009). DOI: 10.1103/PhysRevB.80.235132

348. P. Rulis, A.R. Lupini, S.J. Pennycook, and W.Y. Ching, “Spectroscopic imaging of electron energy loss spectra using ab initio data and function field visualization”, Ultramicroscopy 109, 1472 (2009). DOI: 10.1016/j.ultramic.2009.08.004

347. A. Šiber, R. F. Rajter, R. H. French, W. Y. Ching, V. A. Parsegian, and R. Podgornik, “Dispersion interactions between optically anisotropic cylinders at all separations: Retardation effects for insulating and semiconducting single-wall carbon nanotubes”, Physical Review B 80, 165414 (2009). DOI: 10.1103/PhysRevB.80.165414

346. Paul Rulis, Liaoyuan Wang, and W. Y. Ching, “Prediction of γ-B₂₈ ELNES with comparison to α-B₁₂“, Physica Status Solidi – Rapid Research Letters 3 (5), 133 (2009). DOI: 10.1002/pssr.200903089

345. W.Y. Ching, Paul Rulis, and A. Misra, “Ab initio elastic properties and tensile strength of crystalline hydroxyapatite”, Acta Biomaterialia 5 (8), 3067 (2009). DOI: 10.1016/j.actbio.2009.04.030

344. A. N. Caruso, Konstantin I. Pokhodnya, William W. Shum, W. Y. Ching, Bridger Anderson, M. T. Bremer, E. Vescovo, Paul Rulis, A. J. Epstein, and Joel S. Miller, “Direct evidence of electron spin polarization from an organic-based magnet: [Fe^II(TCNE)(NCMe)₂][Fe^IIICl₄]”, Physical Review B 79, 195202 (2009). DOI: 10.1103/PhysRevB.79.195202

343. W. Y. Ching, Paul Rulis, Lizhi Ouyang, and A. Misra, “Ab initio tensile experiment on a model of an intergranular glassy film in β-Si₃N₄ with prismatic surfaces”, Applied Physics Letters 94 (5), 051907 (2009). DOI: 10.1063/1.3079800

342. Wai-Yim Ching and Paul Rulis, “X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method”, Journal of Physics: Condensed Matter 21, 104202 (2009). DOI: 10.1088/0953-8984/21/10/104202

2008

341. Altaf Hussain, Sitaram Aryal, Paul Rulis, M. Arshad Choudhry, and W. Y. Ching, “Density functional calculations of the electronic structure and optical properties of the ternary carbides Al₄SiC₄ and Al₄Si₂C₅“, Physical Review B 78,195102 (2008). DOI: 10.1103/PhysRevB.78.195102

340. S.K. Arora, Han-Chun Wu, Hongzhi Yao, W.Y. Ching, R.J. Choudhary, I.V. Shvets, and O.N. Mryasov, “Magnetic Properties of Ultrathin Magnetite Films Grown by Molecular Beam Epitaxy”, IEEE Transactions on Magnetics 44 (11), 2628 (2008). DOI: 10.1109/TMAG.2008.2003173

339. Rick Rajter, Roger H. French, Rudi Podgornik, W. Y. Ching, and V. Adrian Parsegian, “Spectral mixing formulations for van der Waals–London dispersion interactions between multicomponent carbon nanotubes”, Journal of Applied Physics 104, 053513 (2008). DOI: 10.1063/1.2975207

338. W. Y. Ching, Lizhi Ouyang, Paul Rulis, and Hongzhi Yao, “Ab initio study of the physical properties of γ-Al₂O₃: Lattice dynamics, bulk properties, electronic structure, bonding, optical properties, and ELNES/XANES spectra”, Physical Review B 78, 014106 (2008). DOI: 10.1103/PhysRevB.78.014106

337. S. K. Arora, Han-Chun Wu, R. J. Choudhary, I. V. Shvets, O. N. Mryasov, Hongzhi Yao, and W. Y. Ching, “Giant magnetic moment in epitaxial Fe₃O₄ thin films on MgO(100)”, Physical Review B 77, 134443 (2008). DOI: 10.1103/PhysRevB.77.134443

336. W. Y. Ching and Paul Rulis, “Large differences in the electronic structure and spectroscopic properties of three phases of AlPO₄ from ab initio calculations”, Physical Review B 77, 125116 (2008). DOI: 10.1103/PhysRevB.77.125116

335. W. Y. Ching and Paul Rulis, “Ab initio calculation of the O-K, N-K, Si-K, Si-L₃, Y-K, Y-L₃ edges in the Y-Si-O-N system: A strategy for ELNES/XANES spectral modeling in complex materials”, Physical Review B 77, 035125 (2008). DOI: 10.1103/PhysRevB.77.035125

334. Sitaram Aryal, Paul Rulis, and W.Y. Ching, “Density functional calculations of the electronic structure and optical properties of aluminosilicate polymorphs (Al₂SiO₅)”, American Mineralogist 93, 114 (2008). DOI: 10.2138/​am.2008.2664

2007

333. Paul Rulis, Hongzhi Yao, Lizhi Ouyang, and W. Y. Ching, “Electronic structure, bonding, charge distribution, and x-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles”, Physical Review B 76, 245410 (2007). DOI: 10.1103/PhysRevB.76.245410

332. Teruyasu Mizoguchi, Atsuto Seko, Masato Yoshiya, Hisao Yoshida, Tomoko Yoshida, W. Y. Ching, and Isao Tanaka, “X-ray absorption near-edge structures of disordered Mg_1−xZn_xO solid solutions”, Physical Review B 76, 195125 (2007). DOI: 10.1103/PhysRevB.76.195125

331. Rick F. Rajter, Rudi Podgornik, V. Adrian Parsegian, Roger H. French, and W. Y. Ching, “van der Waals-London dispersion interactions for optically anisotropic cylinders: Metallic and semiconducting single-wall carbon nanotubes”, Physical Review B 76, 045417 (2007). DOI: 10.1103/PhysRevB.76.045417

330. Hongzhi Yao, Lizhi Ouyang, Wai-Yim Ching, “Ab Initio Calculation of Elastic Constants of Ceramic Crystals”, Journal of the American Ceramic Society 90 (10), 3194 (2007). DOI: 10.1111/j.1551-2916.2007.01931.x

329. A. Misra, L. Ouyang, J. Chen, and W. Y. Ching, “Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films”, Philosophical Magazine A 87 (25), 3839 (2007). DOI: 10.1080/14786430701422206

328. R. F. Rajter, R. H. French, W. Y. Ching, W. C. Carter, and Y. M. Chiang, “Calculating van der Waals-London dispersion spectra and Hamaker coefficients of carbon nanotubes in water from ab initio optical properties”, Journal of Applied Physics 101, 54303 (2007). DOI: 10.1063/1.2709576

2006

327. Jun Chen, Paul Rulis, Lizhi Ouyang, S. Satpathy, and W. Y. Ching, “Vacancy-enhanced ferromagnetism in Fe-doped rutile TiO₂“, Physical Review B 74, 235207 (2006). DOI: 10.1103/PhysRevB.74.235207

326. J. B. MacNaughton, A. Moewes, J. S. Lee, S. D. Wettig, H.-B. Kraatz, L. Z. Ouyang, W. Y. Ching, and E. Z. Kurmaev, “Dependence of DNA Electronic Structure on Environmental and Structural Variations”, The Journal of Physical Chemistry B 110 (32), 15742 (2006). DOI: 10.1021/jp062516w

325. A. Hunt, W.-Y. Ching, Y.-M. Chiang, and A. Moewes, “Electronic structures of LiFePO₄ and FePO₄ studied using resonant inelastic x-ray scattering”, Physical Review B 73, 205120 (2006). DOI: 10.1103/PhysRevB.73.205120

324. W. Y. Ching, Jun Chen, Paul Rulis, Lizhi Ouyang, and Anil Misra, “Ab initio modeling of clean and Y-doped grain boundaries in alumina and intergranular glassy films (IGF) in β-Si₃N₄“, Journal of Materials Science 41 (16), 5061 (2006). DOI: 10.1007/s10853-006-0446-4

323. A. Zerr, R. Riedel, T. Sekine, J. E. Lowther, W. Y. Ching, and I. Tanaka, “Recent Advances in New Hard High-Pressure Nitrides”, Advanced Materials 18 (22), 2933 (2006). DOI: 10.1002/adma.200501872

322. Shizhong Yang, Lizhi Ouyang, James M. Phillips, and W. Y. Ching, “Density-functional calculation of methane adsorption on graphite (0001)”, Physical Review B 73, 165407 (2006). DOI: 10.1103/PhysRevB.73.165407

321. W.Y. Ching, Yong-Nian Xu, Paul Rulis, and Lizhi Ouyang, “The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R and 21R polymorphs of SiC”, Materials Science and Engineering: A 422 (1-2), 147 (2006). DOI: 10.1016/j.msea.2006.01.007

320. W. Y. Ching and Paul Rulis, “Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ-Sn₃N₄“, Physical Review B 73, 045202 (2006). DOI: 10.1103/PhysRevB.73.045202

319. J. P. Buban, K. Matsunaga, J. Chen, N. Shibata, W. Y. Ching, T. Yamamoto, Y. Ikuhara, “Grain Boundary Strengthening in Alumina by Rare Earth Impurities”, Science 311 (5758), 212 (2006). DOI: 10.1126/science.1119839

2005↑

318. Jun Chen, Lizhi Ouyang, Paul Rulis, Anil Misra, and W. Y. Ching, “Complex Nonlinear Deformation of Nanometer Intergranular Glassy Films in β-Si₃N₄“, Physical Review Letters 95, 256103 (2005). DOI: 10.1103/PhysRevLett.95.256103

317. A. Hunt, A. Moewes, W.-Y. Ching, and Y.-M. Chiang, “An indirect probe of the possible half-metallic nature of LiFePO₄ using resonant inelastic X-ray scattering”, Journal of Physics and Chemistry of Solids 66 (12), 2290 (2005). DOI: 10.1016/j.jpcs.2005.09.078

316. Yong-Nian Xu, Paul Rulis, and W. Y. Ching, “Electronic structure and bonding in quaternary crystal Y₃Si₅N₉O”, Physical Review B 72, 113101 (2005). DOI: 10.1103/PhysRevB.72.113101

315. W. Y. Ching, Lizhi Ouyang, Paul Rulis, and Isao Tanaka, “Prediction of the X-ray absorption near edge structure of the new high-density phase of SiO₂“, Physica Status Solidi – Rapid Research Letters 242 (11), R94 (2005). DOI: 10.1002/pssb.200541029

314. Jun Chen, Lizhi Ouyang, and W.Y. Ching, “Molecular dynamics simulation of Y-doped Σ37 grain boundary in alumina”, Acta Materialia 53 (15), 4111 (2005). DOI: 10.1016/j.actamat.2005.05.012

313. P. Rulis, J. Chen, L. Ouyang, W.-Y. Ching, X. Su, and S. H. Garofalini, “Electronic structure and bonding of intergranular glassy films in polycrystalline Si₃N₄: Ab initio studies and classical molecular dynamics simulations”, Physical Review B 71, 235317 (2005). DOI: 10.1103/PhysRevB.71.235317

312. Lizhi Ouyang and Wai-Yim Ching, “Prediction of a high-density phase of SiO₂ with a high dielectric constant”, Physica Status Solidi – Rapid Research Letters 242 (7), R64 (2005). DOI: 10.1002/pssb.200510029

311. Lizhi Ouyang, Paul Rulis, Wai-Y. Ching, Miroslav Slouf, Giorgio Nardin, and Lucio Randaccio, “Electronic structure and bonding in hydroxocobalamin”, Spectrochimica Acta A 61 (7), 1647 (2005). DOI: 10.1016/j.saa.2004.11.066

310. Jun Chen, Yong-Nian Xu, Paul Rulis, Lizhi Ouyang, and Wai-Yim Ching, “Ab initio theoretical tensile test on Y-doped Σ = 3 grain boundary in α-Al₂O₃“, Acta Materialia 53 (2), 403 (2005). DOI: 10.1016/j.actamat.2004.09.035

2004

309. K.W. Wong and W.Y. Ching, “A structural-based microscopic theory on high-temperature cuprate superconductors”, Physica C 416, 47 (2004). DOI: 10.1016/j.physc.2004.09.003

308. Wai-Yim Ching, “Electronic Structure and Bonding of All Crystalline Phases in the Silica–Yttria–Silicon Nitride Phase Equilibrium Diagram”, Journal of the American Ceramic Society 87 (11), 1996 (Feature Article) (2004). DOI: 10.1111/j.1151-2916.2004.tb06352.x

307. Paul Rulis, Lizhi Ouyang, and W. Y. Ching, “Electronic structure and bonding in calcium apatite crystals: Hydroxyapatite, fluorapatite, chlorapatite, and cromapatite”, Physical Review B 70, 155104 (2004). DOI: 10.1103/PhysRevB.70.155104

306. S Leitch, A Moewes, L Ouyang, W Y Ching, and T Sekine, “Properties of non-equivalent sites and bandgap of spinel-phase silicon nitride”, Journal of Physics: Condensed Matter 16 (36), 6469 (2004). DOI: 10.1088/0953-8984/16/36/012

305. W. Y. Ching, Lizhi Ouyang, Hongzhi Yao, and Yong Nian Xu, “Electronic structure and bonding in the Y-Si-O-N quaternary crystals”, Physical Review B 70, 085105 (2004). DOI: 10.1103/PhysRevB.70.085105

304. Teruyasu Mizoguchi, Isao Tanaka, Satoru Yoshioka, Masahiro Kunisu, Tomoyuki Yamamoto, and W. Y. Ching, “First-principles calculations of ELNES and XANES of selected wide-gap materials: Dependence on crystal structure and orientation”, Physical Review B 70, 045103 (2004). DOI: 10.1103/PhysRevB.70.045103

303. Yong-Nian Xu, W. Y. Ching, and Yet-Ming Chiang, “Comparative studies of the electronic structure of LiFePO₄, FePO₄, Li₃PO₄, LiMnPO₄, LiCoPO₄, and LiNiPO₄“, Journal of Applied Physics 95 (11), 6583 (2004). DOI: 10.1063/1.1667422

302. W. Y. Ching, Paul Rulis, Yu Chen, and Masanori Kohyama, “XANES/ELNES: A POWERFUL TOOL FOR INTERFACE CHARACTERIZATION OF ELECTRONIC MATERIALS”, Interfaces in Electronic Materials: Proceedings of the International Symposium, edited by Larry Cook et al., The Electrochemical Society (2004). ISBN: 1-56677-425-X

301. Paul Rulis, W.Y. Ching, and Masanori Kohyama, “Ab initio ELNES/XANES spectral calculation of polar and non-polar grain boundaries in β-SiC”, Acta Materialia 52 (10), 3009 (2004). DOI: 10.1016/j.actamat.2004.03.003

300. Lizhi Ouyang and W. Y. Ching, “Electronic structure and dielectric properties of dielectric gate material (ZrO₂)_x(SiO₂)_1−x“, Journal of Applied Physics 95 (12), 7918 (2004). DOI: 10.1063/1.1728291

299. R Ahuja, J M Osorio-Guillen, J Souza de Almeida, B Holm, W Y Ching, and B Johansson, “Electronic and optical properties of γ-Al₂O₃ from ab initio theory”, Journal of Physics: Condensed Matter 16 (16), 2891 (2004). DOI: 10.1088/0953-8984/16/16/013

298. Lizhi Ouyang, Paul Rulis, W. Y. Ching, Giorgio Nardin, and Lucio Randaccio, “Accurate Redetermination of the X-ray Structure and Electronic Bonding in Adenosylcobalamin”, Inorganic Chemistry 43 (4), 1235 (2004). DOI: 10.1021/ic0348446

297. E.Z Kurmaev, J.P Werner, A Moewes, S Chiuzbăian, M Bach, W.-Y Ching, W Motozaki, T Otsuka, S Matsuya, K Endo, M Neumann, “Soft X-ray emission studies of biomaterials”, Journal of Electron Spectroscopy and Related Phenomena 137-140, 811 (2004). DOI: 10.1016/j.elspec.2004.02.122

296. Lizhi Ouyang, Hongzhi Yao, Scott Richey, Yong-Nian Xu, and W. Y. Ching, “Crystal structure and properties of YSiO₂N”, Physical Review B 69, 094112 (2004). DOI: 10.1103/PhysRevB.69.094112

295. Yong-Nian Xu, Sung-Yoon Chung, Jason T. Bloking, Yet-Ming Chiang, and W. Y. Ching, “Electronic Structure and Electrical Conductivity of Undoped LiFePO₄“, Electrochemical and Solid-State Letters 7 (6), A131 (2004). DOI: 10.1149/1.1703470

2003

294. Teruyasu Mizoguchi, Isao Tanaka, Masahiro Kunisu, Masato Yoshiya, Hirohiko Adachi, and W.Y Ching, “Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes”, Micron 34, 249 (2003). DOI: 10.1016/S0968-4328(03)00035-0

293. Isao Tanaka, Teruyasu Mizoguchi, Masafumi Matsui, Satoru Yoshioka, Hirohiko Adachi, Tomoyuki Yamamoto, Toshihiro Okajima, Masanori Umesaki, Wai Yim Ching, Yoshiyuki Inoue, Masataka Mizuno, Hideki Araki, and Yasuharu Shirai, “Identification of ultradilute dopants in ceramics”, Nature Materials 2 (8), 541 (2003). DOI: 10.1038/nmat939

292. W. Y. Ching, Lizhi Ouyang, and Yong-Nian Xu, “Electronic and optical properties of Y₂SiO₅ and Y₂Si₂O₇ with comparisons to α-SiO₂ and Y₂O₃“, Physical Review B 67, 245108 (2003). DOI: 10.1103/PhysRevB.67.245108

291. Wai-Yim Ching, Yong-Nian Xu, and Lizhi Ouyang, “Electronic Structure and Bonding in Crystalline Y₁₀[SiO₄]₆N₂“, Journal of the American Ceramic Society 86 (8), 1424 (2003). DOI: 10.1111/j.1151-2916.2003.tb03487.x

290. W. Y. Ching, Yong-Nian Xu, and Paul Rulis, “Electronic structure of Li₃FeN₂, a nearly half-ferromagnetic metal?”, Journal of Applied Physics 93, 6885 (2003). DOI: 10.1063/1.1541636

289. W. Y. Ching, Yong-Nian Xu, Lizhi Ouyang, and W. Wong-Ng, “Comparative study of the electronic structure of ternary superconductors MoRuP and ZrRuP in the orthorhombic and hexagonal phases”, Journal of Applied Physics 93, 8209 (2003). DOI: 10.1063/1.1544521

288. E. Z. Kurmaev, A. Moewes, L. Ouyang, L. Randaccio, P. Rulis, W. Y. Ching, M. Bach, and M. Neumann, “The electronic structure and chemical bonding of vitamin B₁₂“, Europhysics Letters 62 (4), 582 (2003). DOI: 10.1209/epl/i2003-00390-9

287. W. Wong-Ng, W. Y. Ching, Yong-Nian Xu, J. A. Kaduk, I. Shirotani, and L. Swartzendruber, “Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure”, Physical Review B 67, 144523 (2003). DOI: 10.1103/PhysRevB.67.144523

286. L. Ouyang, L. Randaccio, P. Rulis, E.Z. Kurmaev, A. Moewes, and W.Y. Ching, “Electronic structure and bonding in vitamin B₁₂, cyanocobalamin”, Journal of Molecular Structure: THEOCHEM 622, 221 (2003). DOI: 10.1016/S0166-1280(02)00647-4

2002

285. W. Y. Ching, Yong-Nian Xu, and Lizhi Ouyang, “Electronic and dielectric properties of insulating Zr₃N₄“, Physical Review B 66, 235106 (2002). DOI: 10.1103/PhysRevB.66.235106

284. Lizhi Ouyang and W. Y. Ching, “Structure and bonding in a cubic phase of SiAlON derived from the cubic spinel phase of Si₃N₄“, Applied Physics Letters 81, 229 (2002). DOI: 10.1063/1.1491004

283. Yong-Nian Xu, Yu Chen, Shang-Di Mo, and W. Y. Ching, “Core exciton, valence exciton, and optical properties of yttrium aluminum garnet (Y₃Al₅O₁₂)”, Physical Review B 65, 235105 (2002). DOI: 10.1103/PhysRevB.65.235105

282. Yu Chen, Shang-Di Mo, Masanori Kohyama, Hideo Kohno, Seiji Takeda and Wai-Yim Ching, “Ab-initio Calculation of Si-K and Si-L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon”, Materials Transactions 43 (7), 1430 (2002).

281. Yong-Nian Xu, Paul Rulis, and W. Y. Ching, “Prediction of ferromagnetic cubic spinel phase of Fe₃N₄“, Journal of Applied Physics 91, 7352 (2002). DOI: 10.1063/1.1447283

280. W. Y. Ching, Yong-Nian Xu, and Paul Rulis, “Structure and properties of spinel Fe₃N₄ and comparison to zinc blende FeN”, Applied Physics Letters 80, 2904 (2002). DOI: 10.1063/1.1473691

279. Isao Tanaka, Teruyasu Mizoguchi, Masato Yoshiya, Kazuyoshi Ogasawara, Hirohiko Adachi, Shang-Di Mo and Wai Yim Ching, “First principles calculation of ELNES by LCAO methods”, Journal of Electron Microscopy 51 (Supplement 1), S107 (2002). DOI: 10.1093/jmicro/51.Supplement.S107

278. Lizhi Ouyang, Yong-Nian. Xu, and W. Y. Ching, “Electronic structure of cubic and orthorhombic phases of ZrW₂O₈“, Physical Review B 65, 113110 (2002). DOI: 10.1103/PhysRevB.65.113110

277. Wai-Yim Ching, Shang-Di Mo, Lizhi Ouyang, Paul Rulis, Isao Tanaka, Masato Yoshiya, “Theoretical Prediction of the Structure and Properties of Cubic Spinel Nitrides”, Journal of the American Ceramic Society 85 (1), 75 (2002). DOI: 10.1111/j.1151-2916.2002.tb00042.x

276. Wai-Yim Ching, Shang-Di Mo, Yu Chen, “Calculation of XANES/ELNES Spectra of All Edges in Si₃N₄ and Si₂N₂O”, Journal of the American Ceramic Society 85 (1), 11 (2002). DOI: 10.1111/j.1151-2916.2002.tb00030.x

275. Wai-Yim Ching, Isao Tanaka, “Structure and Properties of Advanced Nitrides”, Journal of the American Ceramic Society 85 (1), 1 (2002). DOI: 10.1111/j.1151-2916.2002.tb00028.x

2001

274. T. Mizoguchi, M. Yoshiya, I. Tanaka, H. Adachi, S.-D. Mo, W.Y. Ching, T. Yoshida and H. Yoshida, “Local structural analysis around Zn in MgO-ZnO solid Solution using X-ray absorption spectroscopy”, Proceedings of Fourth Pacific Rim International Conference on Advanced Materials and Processing (PRIM4), p551-553, Edited by S. Hanada, Z. Zong, S.W. Nam and R.N. Wright, Japan Institute of Metals. (2001)

273. W.Y. Ching, Shang-Di Mo, Yu Chen, and P. Rulis “Towards ab-initio Calculation of XANES/ELNES Spectra of Grain boundary and Interface Models”, Proceedings of Fourth Pacific Rim International Conference on Advanced Materials and Processing (PRIM4), p 671-674, Edited by S. Hanada, Z. Zong, S.W. Nam and R.N. Wright, Japan Institute of Metals. (2001)

272. Shang-Di Mo and W. Y. Ching, “X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core–hole interaction”, Applied Physics Letters 78, 3809 (2001). DOI: 10.1063/1.1378311

271. I.Tanaka, Fumiyasu Oba, W.Y. Ching, “Materials Design of New Spinel-type Nitrides”, Mater. Integr.,14(6), 21-26 (2001). DOI:

270. W. Y. Ching, Zong-quan Gu, and Yong-Nian Xu, “Theoretical calculation of the optical properties of Y₃Fe₅O₁₂“, Journal of Applied Physics 89, 6883 (2001). DOI: 10.1063/1.1357837

269. W. Y. Ching, Shang-Di Mo, and Lizhi Ouyang, “Electronic and optical properties of the cubic spinel phase of c-Si₃N₄, c-Ge₃N₄, c-SiGe₂N₄, and c-GeSi₂N₄“, Physical Review B 63, 245110 (2001). DOI: 10.1103/PhysRevB.63.245110

268. Isao Tanaka, T. Mizoguchi, T. Sekine, Hongliang He, K. Kimoto, T. Kobayashi, Shang-Di Mo, and W. Y. Ching, “Electron energy loss near-edge structures of cubic Si₃N₄“, Applied Physics Letters 78, 2134 (2001). DOI: 10.1063/1.1360232

267. Lizhi Ouyang, Wai-Yim Ching, “Geometry Optimization and Ground-State Properties of Complex Ceramic Oxides”, Journal of the American Ceramic Society 84 (4), 801 (2001). DOI: 10.1111/j.1151-2916.2001.tb00744.x

266. W. Y. Ching, Yong-Nian Xu, and B. K. Brickeen,  “Comparative study of the electronic structure of two laser crystals: BeAl₂O₄ and LiYF₄“, Physical Review B 63, 115101 (2001). DOI: 10.1103/PhysRevB.63.115101

265. W. Y. Ching, Shang-Di Mo, Isao Tanaka, and Masato Yoshiya, “Prediction of spinel structure and properties of single and double nitrides”, Physical Review B 63, 064102 (2001). DOI: 10.1103/PhysRevB.63.064102

2000

264. W.Y. Ching, S.-D. Mo, L. Ouyang, and Y.-N. Xu, “Recent Progresses in the Electronic Structure Theory of Complex Ceramics,” in Grain boundary Engineering in Ceramics (Ceramic Transactions, Vol. 118, Amerincan Ceramic Society) Proceedings of the Workshop on JFCC2000, Negoaya, Japan (2000). DOI: Page 25-32

263. B. Brikeen and W.Y. Ching, ” Photoconductivity and Excited State Absorption induced in Cr4+: YAG”, J. Appl. Phys. 88[5], 3073 (2000). DOI:

262. Shang-Di Mo and W.Y. Ching, “Ab-inito Calculation of core-hole effect in the Electron Energy-loss Near Edge Spectra”, Physical Review B62, 7901-7907 (2000). DOI:

261. Y.-N. Xu, Z.-Q. Gu, and W.Y. Ching, “First-principles calculation of the Electronic Structure of Yttrium Iron Garnet (Y3Fe5O12)”, J. Appl. Phys., 87(9), 4867-69 (2000). DOI:

260. Z.-Q. Gu, and Y.-N. Xu, W.Y. Ching, “Electronic Structure and Fe Moment Distribution in Nd5Fe17”, J. Appl. Phys.,87(9), 4753-55 (2000). DOI:

259. Y.-N. Xu and W.Y. Ching, “Electronic Structure of (Na1/2Bi1/2)TiO3 and its Solid Solution with BaTiO3”, Phil. Mag. B 80 [6], 1141-51 (2000). DOI:

258. W. Y. Ching, S.-D. Mo, Lizhi Ouyang, Isao Tanak, and M. Yoshiya, “Prediction of the New Spinel Phase of Ti3N4 and SiTi2N4, and Metal-Insulator Transition”, Phys Rev. B61, 10609-10614 (2000). DOI:

257. W.Y. Ching, L. Ouyang, and J. Gale, “Full ab-initio Geometry Optimization of All Known Crystalline Phases of Si3N4 “, Physical Review B61, 8696-9700 (2000). DOI:

256. W. Y. Ching, Ming-Zhu Huang and Shang-Di Mo, “Electronic structure and Bonding of b-Si-Al-O-N”, J. Amer. Ceram. Soc..83 [4], 780-786 (2000). DOI:

255. Yong-Nian Xu, W.Y. Ching, and B.K. Brickeen, “Electronic Structure and Bonding in Garnet Crystals Gd3Sc2Ga3O12 (GSGG), Gd3Sc2Al3O12 (GSAG) and Gd3Ga5O12 (GGG) and with Comparison to Y3Al5O12 (YAG)”, Physical Review B61, 1817-24 (2000). DOI:

254. W.Y. Ching and Y.-N. Xu, “Mganetic Structure and Fe Moment Distribution in Rare-earth Iron Intermetallic Compounds by First-principles Calculations”, J. Magnetism and Magnetic Marerials, 209, 28-32 (2000). DOI:

253. W.Y. Ching, “First Principles Calculation of the Electronic Structure of Crystalline and Amorphous Forms of SiO2”, a book chapter in “Structure and Imperfections in Amorphous and Crystalline SiO2”, edited by Rod, Devine, Jean-Paul Durand and Eric Dooryhee, John Wiley & Sons, Ltd., p167-179. 2000.

1999

252. Shang-Di Mo, L. Ouyang, W.Y. Ching, and I. Tanaka, Y. Koyama, and R. Riedel, “Interesting Physical Properties of the New Spinel Phase of Si3N4 and C3N4”, Physical Review Letters 83, 5046-49 (1999). DOI:

251. E.Z. Kurmaev and S.N. Shamin, Y-N. Xu, W.Y. Ching, A. Moewes, D.L. Ederer, E.B. Yagubskii and N.D.Kushch,”X-ray fluorescence measurements of organic superconductors k-(ET)2CuN(CN)2Br and *-(ET)2Cu(NCS)2″, Physical Review B60, 13169-174 (1999). DOI:

250. Shang-Di Mo, W.Y. Ching , M. Chelshim and G. Duscher, “Electronic Structure of Grain Boundary Model of SrTiO3”, Physical Review B60, 2416-24 (1999). DOI:

249. W.Y. Ching, Yong-Nian Xu and B. Brikeen, “Ab-initio Calculation of Excited State Absorption of Cr4+ in Y3Al5O12”, Appl. Phys. Lett.,74(25), 3755-57 (1999). DOI:

248. D.L. Huber and W.Y. Ching, “Simulation Studies of Exciton Dynamics in Disordered Systems”, Proceedings of EXCON 98, (Boston, MA), Electrochemical Society, p355-364 (1999). DOI:

247. W. Y. Ching and Yong-Nian Xu, “Non-scalibilty, Non-transferability in the Electronic Structures of the Y-Al-O System”, Physical Review B59, 12815-12821 (1999). DOI:

246. Y.-N. Xu, W.Y. Ching and, “Electronic Structure of Yttrium Alumina Garnet (Y3Al5O12)”, Physical Review B59, 10530-35 (1999). DOI:

245. M. Gülgün, W.Y. Ching , Y.-N. Xu and M. Rühle, “Electron States in YAG probed by Electron Loss Near Edge Spectroscopy and Ab-initio Calculations”, Philos. Mag. B, 79(6), 921-40 (1999). DOI:

244. Ming-Zhu Hunag, Lizhi Ouyang and W.Y. Ching “Electron and Phonon States in an Ideal Continuous Random Network Model of a-SiO2 Glass”, Physical Review B59, 3540-3550 (1999). DOI:

1998

243. M. Gülgün, W.Y. Ching, and M. Rühle, “Yttrium-segregated Grain Boundaries in a-Al2O3: An EELS Study”, Materil. Sci. Forum Vols. 294-296, 289-292 (1999). DOI: Proceedings of the 9th International Conference on Intergranular and Interphase Boundaries in Materials (iib98), Prague, Czech Republic, (1998). DOI:

242. W.Y. Ching, Yong-Nian Xu, J. D. Gale and M. Rühle, “Ab-initio Total Energy Calculation of *- and *-phases of Silicon Nitride and the Derivation of Effective Inter-atomic Pair Potentials with Application to Lattice Dynamics”, J. Amer. Ceramic Society, Vol. 81 [12], 3189-96 (1998). DOI:

241. Shang-Di Mo and W.Y. Ching , “Electronic and Optical Properties of q-Al2O3 with comparison to a-Al2O3”, Physical Review B57, 15219-28 (1998). DOI:

240. W.Y. Ching, and Dong Li, “Electronic Structure and Optical Properties of Si-containing Icosahedral Boron Crystals”, Physical Review B57, 3737-3740 (1998). DOI:

1997

239. Yen, H. L.; Lou, Y.; Xu, Y. N.; Ching, W. Y., Jean, Y. C. “2D-ACAR studies of ET-based organic superconductors”, Mater. Sci. Forum, 255-257 (Positron Annihilation), 482-484 (1997). DOI:

238. Young-Nian Xu, Z.-Q. Gu, and W.Y. Ching, “Electronic and Optical Properties of Bulk Yttria”, Physical Review B56, 14993-15000 ( 1997). DOI:

237. W.Y. Ching, Y.-N. Xu and M. Rühle, “Ab-initio Calculation of Y substitutional impurities in a-Al2O3”, J. Amer. Ceramic Soc. 80 [12], 3199-3204 (1997). DOI:

236. Yong-Nian Xu, Zhong-Quan Gu, Xue-Fue Zhong and W.Y. Ching, “Ab-initio Calculation for the Neutral and Charged O Vacancy States in Sapphire”, Physical Review B56, 7277-95 (1997). DOI:

235. Shang-Di Mo, Yong-Nian Xu, and W.Y. Ching, “Electronic and Structural Properties of Bulk *-Al2O3”, J. Amer. Ceramic Soc., 80 [5], 1193-97 (1997). DOI:

234. W.Y. Ching, M.-Z. Huang, Z. Hu and W.B. Yelon “Magnetic Structure and Fe Moment Distribution in Nd3Fe28Ti and Nd3Fe29 Compounds”, J. Appl. Phys. 81[8], 5618-20 (1997). DOI:

233. M.-Z. Huang, W.Y. Ching and Z.-Q. Gu, “Effect of Partial Site occupation on the Magnetic Properties of Nd2Fe1-xSix by Supercell Calculation”, J. Appl. Phys. 81[8], 5112-24, (1997). DOI:

232. W.Y. Ching, Y.-N. Xu, Y. Lou and Y.C. Jean, “Electronic States and Fermi Surfaces in the Organic Superconductor k-(ET)2CuN(CN)2Br”, Physical Review B55, 2780-83 (1997). DOI:

231. Yong-Nian Xu, W.Y. Ching, and Z.-Q. Gu, “Electronic Structure of Microporous Titanosilicate ETS-10”, FERROELECTRICS, Vol. 194 NO.1-4 219-226, (1997). DOI:

1996

230. Shang-Di Mo and W.Y. Ching, “Electronic Structure of Normal, Inverse and Partially Inverse Spinels in the MgAl2O4 system”, Physical Review B54, 16555-61, (1996). DOI:

229. L. Ouyang and W.Y. Ching, “Systematic Approach to Generate Near-perfect Continuous Random Network Models: Application to Amorphous Si3N4”, Physical Review B54, (Rapid Communication), R15594-97 (1996). DOI:

228. W.Y. Ching, Y.-N. Xu and Z.-Q. Gu “Structure and Properties of Microporous Titanosilicate by First-Principles Calculations”, Physical Review B54 (rapid communication), R15585-89 (1996). DOI:

227. Dong Li and W.Y. Ching, ” Electronic Structure and Optical Properties of the Low and High Pressure Forms of Crystalline B2O3″, Physical Review B54, 13616-22 (1996). DOI:

226. W.Y. Ching, Y.-N. Xu and R.H. French, “First-principles Investigation of the Optical Properties of Poly (di-n-hexylsilane)”, Physical Review B54, 13546-50 (1996). DOI:

225. M.-Z. Huang and W.Y. Ching “Electron States in a Nearly Ideal Random Network Model of a-SiO2 Glass”, Physical Review B54, 5299-5308 (1996). DOI:

224. Dong Li and W.Y. Ching, “Electronic Structure and Optical Properties of B12-O2 Crystal”, Physical Review B54, 1451-54 (1996),

223. Shang-Di Mo, W.Y. Ching, and R.H. French, “Optical Properties of a Near *-11 a-axis tilt Grain Boundary in a-Al2O3”, J. of Phys., D, Appl. Phys., 29, 1761-66 (1996). DOI:

222. S. Loughin, R.H. French, L.K. DeNoyer, W.Y. Ching and Y.-N. Xu, “Critical Point Analysis of the Interband Transition Strength of Electrons”, J. Phys. , D, Appl. Phys., 29, 1740-07 (1996). DOI:

221. M.-Z. Huang and W.Y. Ching, “First- Principles Calculation of the Electronic and Magnetic Properties of Ne2F17-xMx (M=Si, Ga) Solid Solutions”, J. Appl. Phys. 79 [8], 5545-47 (1996). DOI:

220. W.Y. Ching, and M.-Z. Huang, “Band Theoritical Investigation of Curie Temperatures of Modified R2Fe17-based Inter-Metallic Compounds”, J. Appl. Phys. 79 [8], 4602-04 (1996). DOI:

219. Shang-Di Mo, W.Y. Ching, and R.H. French, “Electronic Structure of a Near *-11 a-axis Tilt Grain Boundary in a-Al2O3”, J. of Amer. Ceramic Society, 79[3], 627-633 (1996). DOI:

1995

218. Dong Li and W.Y. Ching, “Fundamental Studies on the Structure and Properties of Some B12-Based Crystals”, Physical Review B52, 17073-83 (1995). DOI:

217. H.L. Yen, Y. Lou, E.H. Ali, Y.-N. Xu, W.Y. Ching, Y.C. Jean, H.H. Wang, K.D. Carlson, J.M. Williams, K.M. O’Brien, R.N. West, and G. Sato, “Positron Annihilation Studies of Organic Superconductors”, ACS Proc. Polym. Mat. Sci. Eng. 72, 275 (1995). DOI:

216. Y.-N. Xu, W.Y. Ching, Y. Lou and Y.C. Jean, “First-Principles Calculation of the Electronic Structure and Optical Properties of the Organic Superconductor *-(ET)2Cu(NCS)2, Physical Review B52, 12946 (1995). DOI:

215. H.L. Yen, Y. Lou, E.H. Ali, Y.-N. Xu, W.Y. Ching, Y.C. Jean, H.H. Wang, K.D. Carlson, J.M. Williams, K.M. O’Brien, R.N. West, and G. Sato, “Positron Annihilation Studies of Organic Superconductors”, Mat. Sci. Forum 175-178, 593 (1995). DOI:

214. W. Y. Ching, “Electronic Structure Calculation in Magnetic Metallic Glasses”, A book chapter on “The Magnetism of Amorphous Metals and Alloys”, World Scientific, Sigapore, Editors, J.A. Fernandez-Baca and W.Y. Ching. p 85 (1995). DOI:

213. W.Y. Ching, F. Gan and M.-Z. Huang, “Band Theory of Linear and Nonlinear Susceptibilities in Some Binary Ionic Insulators”, Physical Review B52, 1596 (1995). DOI:

212. Y. -N. Xu and W.Y. Ching, “ Electronic Structure and Optical Properties of *- and *- Phases of Silicon Nitride , Silicon Oxynitride and with Comparison to Silicon Dioxide”, Physical Review B51, 17379 (1995). DOI:

211. Shang-di Mo and W.Y. Ching, “Electronic Structure and Optical Properties of the Three phases of TiO2: Rutile, Anatase and Brookite”, Physical Review B51, 13023-32 (1995). DOI:

210. M.-Z. Huang and W.Y. Ching, “Spin-density Distribution in Ferromagnetic *“-Fe16N2”, Physical Review B51 3222 (1995). DOI:

209. Y.-N. Xu, Z.-Q. Gu, and W.Y. Ching ” Self-energy Corrected Band Structure Calculation of Rhombohedral LiNbO3″, FERROELECTRICS, Vol. 164, 225, (1995). DOI:

1994

208. W.Y. Ching, “Local Density Calculation of Optical Properties Of Insulators”, A book Chapter on Electronic Density Functional Theory of Molecules, Clusters, and Solids, by Kluwer Academic, the Netherlands. Editor: D.E. Ellis. P. 189 (1994). DOI:

207. Y.-N. Xu and W.Y. Ching, “Electronic Structure and Bonding in the Newly Discovered H2:H2O Phase at High Pressure”, Physical Review B50, (Rapid Communication), 17709 (1994). DOI:

206. M.-Z. Huang and W.Y. Ching, “Effect of Al Substitution in Nd2Fe17 Studied by First-principles Calculations”, J. Appl. Phys. 76(10), 7046 (1994). DOI:

205. W.Y. Ching, M.Z. Huang and X.F. Zhong, “Theoretical Analysis of the Spin-Density Distributions in Y2Fe17N3 and Y2Fe17C3”, J. Appl. Phys. 76(10), 6047 (1994). DOI:

204. Hongyu Yao and W.Y. Ching, “Optical Properties of *-C3N4 and its Pressure dependence”, Physical Review B. 50 (Rapid Communication), 11231-34 (1994). DOI:

203. M.-Z. Huang and W.Y. Ching, “First-principles Calculation of Second Harmonic Generations in a-quartz”, FERROELECTRICS, 156, 105-110 (1994). DOI:

202. Y.-N. Xu , H. Jiang, X.-F. Zhong, and W.Y. Ching, “Comparison of Electronic and Optical Properties of BaTiO3 in the Cubic and Tetragonal Phases”, FERROELECTRICS, 153, 19-24 (1994). DOI:

201. X.-F. Zhong, H. Jiang and W.Y. Ching, “Effect of Disorder on the Optical Properties of NaNO2”, FERROELECTRICS, 153, 31 (1994). DOI:

200. W.Y. Ching, L.Liu and Y.-N. Xu, “Calculation of the Electronic and Optical Properties of Different Phases of Ice”, FERROELECTRICS, 153, 25-30, (1994). DOI:

199. W.Y. Ching, Z.-Q. Gu, and Y.-N. Xu, “First-principles Calculation of the Electronic and Optical Properties of LiNbO3”, Physical Review B50. (Rapid Communication), 1992 (1994). DOI:

198. Xue-Fu Zhong and W.Y. Ching, “First-principles Calculation of Orbital Moment Distribution in Amorphous Fe”, J. Appl. Phys. 75(8), 6834 (1994). DOI:

197. Zong-Quan Gu and W.Y. Ching, “Implementation of an Approximate Self-Energy Correction Scheme in the Orthogonalized Linear Combination of Atomic Orbitals Method of Band Structure Calculation”, Physical Review B49, 10958 (1994). DOI:

196. R.H. French, S.J. Glass, F.S. Oguchi, Y.-N. Xu, and W.Y. Ching, “Electronic Structure and Optical Properties of Three Phases of ZrO2: Experimental and Theory”, Physical Review B49, 5133 (1994). DOI:

195. M.-Z. Huang and W.Y. Ching, “Electronic and Transport Properties of‘perfect’sp2 Bonded Amorphous Graphitic Carbon” Physical Review B49, 4987 (1994). DOI:

194. W.Y. Ching and Y. N. Xu, “First-principles Calculation of Electronic, Optical and Structural Properties of Al2O3”, J. Amer. Ceram. Soc. 77 (2), 404 (1994). DOI:

193. K.W. Wong, Y. Xin, B.R. Xu, D.F. Lu, X.Fei, W.S. He, G.F. Sun, N. Alzayed, C.X. Fan, I.N. Chan, K.Y.Chen, G.S. Salamo, Y.J. Shi, F.T. Chan and W.Y. Ching, “Tl2Ba2Ca2Cu3O10 and Au-added Tl2Ba2Ca2Cu3O10

1993

192. Y.-N. Xu, W.Y. Ching and R.H. French, “Electronic and Interatomic Bonding of Crystalline *-BaB2O4 with Comparison to LiB3O5”, Physical Review B48, 17695 (1993). DOI:

191. I. Avgin, D.L. Huber and W.Y. Ching, “Magnons in 2-dimensional Spin Glasses: The High Field Limit”, Physical Review B48, 16109 (1993). DOI:

190. W.Y. Ching, M.-Z. Huang, Y.-N. Xu “Reply to the Comment on First-principles Calculation of Optical Properties of C60 in the fcc Lattice”, Phys. Rev. Lett, 71, 2840 (1993). DOI:

189. Y.-N. Xu and W.Y. Ching “Electronic, Optical and Structural Properties of Ten Wurtzite Crystals”, Physical Review B48, 4335-51 (1993). DOI:

188. S. Loughin, R.H. French, W.Y. Ching, Y.-N. Xu and G.A. Slack,”Electronic Structure of AlN: Theory and Experiment”, Appl. Phys. Lett. 63(9), 1182 (1993). DOI:

187. Z. Gu, W. Lai, X.-F. Zhong and W.Y. Ching, “Electronic Structure of Nd2Fe17N “, J. Appl. Phys., 73(10), 6928 (1993). DOI:

186. X.-F. Zhong and W.Y. Ching, “On the Characteristic of Magnetic Order in the Nd2Fe14B-type Compounds”, J. Appl. Phys. 73(10), 6925 (1993). DOI:

185. W.Y. Ching and M.-Z. Huang, “Calculation of Optical Excitations in Cubic Semiconductors, III: Third Harmonic Generations”, Physical Review B47, 9479 (1993). DOI:

184. M.-Z. Huang and W.Y. Ching, “Calculation of Optical Excitations in Cubic Semiconductors, II: Second Harmonic Generations”, Physical Review B47, 9464 (1993). DOI:

183. M.-Z. Huang and W.Y. Ching, “Calculation of Optical Excitations in Cubic Semiconductors, I: Electronic Structure and Linear response”, Physical Review B47, 9449-63 (1993). DOI:

182. M.-Z. Huang, Y.-N. Xu and W.Y. Ching, “Pressure Dependence of the Electronic Structures, the Fermi Surfaces and the Optical Properties of Superconducting K3C60”, Physical Review B47, 8249 (1993). DOI:

181. D.L. Huber and W.Y. Ching, ” Magnons in Diluted Triangular and Kagome Lattices”, Physical Review B47, 3221 (1993). DOI:

180. M.-Z. Huang, W.Y. Ching and T.L. Lenosky, “Electronic Properties of Negative-curvature Periodic Graphitic Carbon Surfaces”, Physical Review B47, 1593-1606 (1993). DOI:

1992

179. Z. Gu, W. Lai, X.-F. Zhong and W.Y. Ching, “The Electronic and Magnetic Structure of the Ternary Compound Nd2Fe17N”, Physical Review B46, 13874 (1992). DOI:

178. W.Y. Ching, M.-Z-Huang and Y.-N. Xu, “Electronic and Optical Properties of the Vanderbilt-Tersoff Model of the Negative Curvature Fullerene”, Physical Review B46 (Rapid Communication), 9910 (1992). DOI:

177. M.-Z. Huang and W.Y. Ching, “First-principles Calculations of Nonlinear Optical Susceptibilities in III-V Semiconductors”, Proceedings of the 21 st International Conference on the Physics of Semiconductors, Beijing, China, World Scientific. Edited by Ping Jiang and Hon-Zhi Zheng, p169 (1992). DOI:

176. H. Jiang, Y.-N. Xu and W.Y. Ching, “Calculation of Electronic and Optical Properties of Ferroelectric NaNO2”, FERROELECTRICS, 136, 137 (1992). DOI:

175. M.-Z. Huang , Y.-N. Xu, and W.Y. Ching, “Electronic Structures of K3C60, RbK2C60, Rb2K1C60, Rb3C60 and Cs3C60”, Physical Review B46, 6572 (1992). DOI:

174. Y.-N. Xu, M-Z. Huang and W.Y. Ching, “Theoretical Determination of the Pressure Dependence of the Electronic and Optical Properties of f.c.c. C60”, Physical Review B46, 4241 (1992). DOI:

173. Y. Lou, X. Lu, W.Y. Ching, Y.-N. Xu, M.-Z. Huang, P.K. Tseng, Y.C. Jean, R.L. Meng, P.H. Hor, and C.W. Chu, “High Sensitivity of the Positron Density Distribution in the K-Doping in C60 Buckminsterfullerene”, Physical Review B46 (Rapid Communication), B46, 2644 (1992). DOI:

172. I. Avgin, D.L. Huber and W.Y. Ching, “Magnons in Spin Glasses: The High Field Limit”, Physical Review B46, 223 (1992). DOI:

171. D.L. Huber and W.Y. Ching, “Oscillatory Decay of Exciton Fluorescence Following Pulsed Excitation of a Disordered Binary Crystal”, J. of Luminescence, 51, 293 (1992). DOI:

170. W.Y. Ching, M.-Z. Huang, Y.-N. Xu and F.Gan, “Electronic Structure and Optical Properties of Crystalline C60”,. Modern Phys. Lett. B, Vol 6, No 6, 309 (1992). DOI:

169. Ming-Zhu Huang and W.Y. Ching, “First-principles Calculation of Non-linear Optical Susceptibilities in GaAs”, Physical Review B45, 8738 (1992). DOI:

168. F. Gan, M.-Z. Huang, Y.-N. Xu, W.Y. Ching and J.G. Harrison”, Optical Properties of CaF2″, Physical Review B45, 8248 (1992). DOI:

167. Dong Li, Y.-N. Xu and W.Y. Ching, “Electronic Structures, Total Energies and Optical Properties of *-rhombohedral B12 and *-tetragonal B50 Crystals”, Physical Review B45, 5895-905 (1992). DOI:

166. M.-Z. Huang, Y.-N. Xu and W.Y. Ching, “Band Structures, Density of States and Fermi Surfaces of C60:Kx, x = 1,2,3,6. J. Chem. Phys., 96(2), 1648 (1992). DOI:

1991

165. Y.-N. Xu, M.-Z. Huang and W.Y. Ching, “Optical Properties of Superconducting K3C60 and Insulating K6C60”, Physical Review B44, (Rapid Communication), 13171 (1991). DOI:

164. Y.-N. Xu and W.Y. Ching, “Electronic and Optical Properties of All Polymorphic Forms of Silicon Dioxide”, Physical Review B44, 11048-59, (1991). DOI:

163. D.L. Huber and W.Y. Ching, “Effect of Disorder on the Trapping of Frenkel Excitons in Three dimensional Systems”, J. Statistical Physics, 65, No 5/6, 1155 (1991). DOI:

162. Xue-Fu Zhong, W.Y. Ching and Wuyan Lai, “Calculation of Spin-reorientation Temperature in Nd2Fe14B”, J. Appl. Phys. 70(10), 6146 (1991). DOI:

161. W.Y. Ching and Y.-N. Xu, “Electronic Structure and Fe Moment Distribution in a-Fe1-xBx Glass by First-Principles Calculations”, J. Appl. Phys. 70(10), 6305 (1991). DOI:

160. W.Y. Ching, M.-Z. Huang, Y.-N. Xu, W.G. Harter and F.T. Chan, “First Principles Calculation of Optical Properties of C60 in the f.c.c. Lattice”, Physical Review Letters, 67, 2045-48 (1991). DOI:

159. Y.-N. Xu and W.Y. Ching, “Calculation of Ground State and Optical Properties of Boron Nitride in Cubic, Hexagonal and Wurtzite Structures”, Physical Review B44, 7787-98, (1991). DOI:

158. W.Y. Ching and Y.-N. Xu, “Band Structure and Linear Optical Properties of KTiOP4”, Physical Review B44, (Rapid Communication), 5332-35 (1991). DOI:

157. C.S. Sundar, A. Bharathi, W.Y. Ching, Y.C. Jean, P.H. Hor R. L. Meng, Z.J. Huang and C.W. Chu, “Positron Annihilation Studies on the Bi-Sr-Ca-Cu-O Superconductor”, Physical Review B43, 13019, (1991). DOI:

156. Y.C. Jean, C.S.Sundar, A.Bharathi, W.Y.Ching, P.H.Hor, Y.Y.Xue, R.C. Meng, Z.J. Huang, and C.W. Chu, “Electronic Properties of High Temperature Superconductors Probed by the Positron Annihilation Spectroscopy”, Proceedings of 6th International School of Condensed Matter Physics, September 19-29, 1990, Varna, Bulgaria, Edited by J. Marchalle, World Scientific, Singapore.

155. W.Y. Ching, Y.-N. Xu, Y.C. Jean and K.W. Wong, “Application of Band Theoretical Results to Ceramic Superconductors”, Superconductivity II, Proceedings of the Symposium on Ceramic Superconductors, the Second International Ceramic Science and Technology Congress. Amer. Ceram. Society, Westerville, Ohio. Edited by K.M. Nair, p301-314, 1991.

154. Y.-N. Xu, Yi He and W.Y. Ching, “Distribution of Iron Moments in a-Fe Glass by First Principles Spin-Polarized Calculations”, J. Appl. Phys., 69(8), 5460 (1991). DOI:

153. W.Y. Ching, G.-L. Zhao, Y.-N. Xu and K.W. Wong, “Orbital-resolved Partial Density of States in YBa2Cu3O7”, Physical Review B43, 6159-62 (1991). DOI:

152. Y.-N. Xu and W.Y. Ching, “Selfconsistent Band Structures, Charge Distributions and Optical Properties of MgO, *-Al2O3 and MgAl2O4”, Physical Review B43, 4461-72, (1991). DOI:

151. F.T. Chan, S.-H. Guo, X.L. Yang, K.W. Wong and W.Y. Ching, “Analytic Solution of Two-dimensional Hydrogen Atom. II. Relativistic Solution with Chern-Simon Action”, Phys. Rev. A43, 1197 (1991). DOI:

150. X. L. Yang, S. H. Guo, F. T. Chan, K. W. Wong, and W. Y. Ching, “Analytic solution of a two-dimensional hydrogen atom. I. Nonrelativistic theory”, Physical Review A 43, 1186 (1991). DOI: 10.1103/PhysRevA.43.1186 http://pra.aps.org/abstract/PRA/v43/i3/p1186_1

1990

149. X. Fei, D.F. Lu, G.F. Sun, K.W. Wong, F.T. Chan, Z.Z. Sheng, Y. Xin, P.C.W. Fung, C.C. Lam, W.Y. Ching, Y.-N. Xu, “Double Transition in Calcium-123 (CaSr2Cu3Oy) Superconductor”, Solid State Communication, 76, 1357 (1990). DOI:

148. A. Bharathi, L.Y. Hao, C.S. Sundar, W.Y. Ching, Y.C. Jean, P.H. Hor, Y.Y. Xue, R.L. Meng, Z.J. Huang and C.W. Chu, “Angular Correlation Studies on YBa2Cu3O7 Superconductor”, Proceedings of International Workshop on Positron and Positronium Chemistry, Edited by Y.C. Jean World Scientific, Singapore, 1990, p512.

147. Guang-Lin Zhao, Yi He, and W. Y. Ching, “Theory of metallic glasses. II. Transport and optical properties”, Physical Review B 42, 10887 (1990). DOI: 10.1103/PhysRevB.42.10887 http://prb.aps.org/abstract/PRB/v42/i17/p10887_1

146. W. Y. Ching, Guang-Lin Zhao, and Yi He, “Theory of metallic glasses. I. Electronic structures”, Physical Review B 42, 10878 (1990). DOI: 10.1103/PhysRevB.42.10878 http://prb.aps.org/abstract/PRB/v42/i17/p10878_1

145. A. Bharathi, C. S. Sundar, W. Y. Ching, Y. C. Jean, P. H. Hor, Y. Y. Xue, and C. W. Chu, ” Positron distribution contribution to changes in annihilation characteristics across Tc in high-temperature superconductors”, Physical Review B 42, 10199 (1990). DOI: 10.1103/PhysRevB.42.10199 http://prb.aps.org/abstract/PRB/v42/i16/p10199_1

144. J.C. Parker, U.W. Gelser, D.J. Lam, Y.-N. Xu and W.Y. Ching, “The Optical Properties of the Vanadium Oxides: VO2 and V2O5”, J. Amer. Ceram. Soc. 71 (11), 3206 (1990). DOI:

143. W.Y. Ching, “Theoretical Studies of Electronic Properties of Ceramic Materials”, Journal of American Ceramic Society, 71 (11), 3135-60 (1990). DOI:

142. D. L. Huber and W. Y. Ching, “Time-domain analysis of the dynamics of Frenkel excitons in disordered systems”, Physical Review B 42, 7718 (1990). DOI: 10.1103/PhysRevB.42.7718 http://prb.aps.org/abstract/PRB/v42/i13/p7718_1

141. Y.-N. Xu, W.Y. Ching and R.H. French, “Selfconsistent Band Structures and Optical calculations in Cubic Ferroelectric Perovskites.” FERROELECTRICS, Vol. 111, 23-32 (1990). DOI:

140. J. C. Parker, D. J. Lam, Y.-N. Xu and W.Y. Ching, “The Optical Properties of Vanadium Pentoxide Determined From Ellipsometry Measurements and Band Structure Calculations.” Physical Review B42, 5289, (1990). DOI:

139. W. Y. Ching, Yong-Nian Xu, B. N. Harmon, Jun Ye, and T. C. Leung, “Electronic structures of FeB, Fe₂B, and Fe₃B compounds studied using first-principles spin-polarized calculations”, Physical Review B 42, 4460 (1990). DOI: 10.1103/PhysRevB.42.4460

138. D.L. Huber and W.Y. Ching, “Numerical Studies of the Trapping of the Frenkel Excitons in One Dimensional Systems”, Chem. Physics, 146, 409 (1990). DOI:

137. P.C.W. Fung, Z.C. Lin, Z.M. Liu, X.Ying, Z.Z. Sheng, F.T. Chan, K.W. Wong, Y.-N. Xu and W.Y. Ching, “Vanadium Substituted 2212 and 2223 Superconducting Ceramics”, Solid State Commun. 75(3), 211 (1990). DOI:

136. W. Y. Ching and Yong-Nian Xu, “Electronic and optical properties of yttria”, Physical Review Letters 65, 895 (1990). DOI: 10.1103/PhysRevLett.65.895

135. C. S. Sundar, A. Bharathi, W. Y. Ching, Y. C. Jean, P. H. Hor, R. L. Meng, Z. J. Huang, and C. W. Chu, “Temperature dependence of positron annihilation parameters in Tl-Ba-Ca-Cu-O superconductors”, Physical Review B 42, 2193 (1990). DOI: 10.1103/PhysRevB.42.2193

134. W. Y. Ching and D. L. Huber, “Zero-temperature statics and dynamics of a random-exchange model for magnetic properties of La_2-xSr_xCuO₄ in the insulating regime”, Physical Review B 42, 493 (1990). DOI: 10.1103/PhysRevB.42.493

133. F. Zandiehnadem and W. Y. Ching, “Total energy, lattice dynamics, and structural phase transitions in silicon by the orthogonalized linear combination of atomic orbitals method”, Physical Review B 41, 12162 (1990). DOI: 10.1103/PhysRevB.41.12162

132. Y.-N. Xu, W.Y. Ching and K.W.Wong, “Electronic Structures of Ga- and Zn- Substituted YBa2Cu3O7 Superconductors”, MRS Symposium M, High Temperature Superconductors: Fundamental Properties and Novel Materials Processing. Edited by J. Narayan, C.W. Chu and L.F.Schneermyer, MRS, Pittsburgh, PA (1990), p41-46.

131. Xue-Fu Zhong, Yong-Nian Xu, and W. Y. Ching, “Orthogonalized linear combinations of atomic orbitals. IV. Inclusion of relativistic corrections”, Physical Review B 41, 10545 (1990). DOI: 10.1103/PhysRevB.41.10545

130. X.F. Zhong and W.Y. Ching, “Calculation of Local Orbital Moments of Conduction Electrons in Nd2Fe14B”, J. Appl. Phys., 67(9), 4768 (1990). DOI:

129. D.L. Huber and W.Y. Ching, “Zero-Temperature Statics of a Random Exchange Model for the Magnetic Properties of La2-xSrxCuO4”, J. Appl. Phys., 67(9), 5743 (1990). DOI:

128. Yong-Nian Xu and W. Y. Ching, “Electronic structure and optical properties of LiB₃O₅“, Physical Review B (Rapid Communications) 41, 5471 (1990). DOI: 10.1103/PhysRevB.41.5471

127. W.Y. Ching and S. Weng, “Realistic Calculation on the Second Order Nonlinear Susceptibility Tensor in Cubic Semiconductors”, in Lattice Dynamics and Semiconductor Physics, World Scientific. Edited by J.B. Xia et. al. p 364, (1990). DOI:

126. W. Y. Ching, “Reply to the Comment on Microscopic Real-Space Approach to the Theory of Metallic Glasses”, Physical Review Letters 64, 1181 (1990). DOI: 10.1103/PhysRevLett.64.1181

125. K.W. Wong and W.Y. Ching, “Possibility of n-type and p-type Carrier Coupling in The Excitonic Enhancement Model of Superconducting Mechanism”, Modern Phys. Letters B, Vol. 4, 217 (1990). DOI:

124. W.Y. Ching and D. L. Huber, “Simulation of the Optical Spectra Of Disordered Frenkel Excitonic Systems by Equation-Of-Motion Techniques: Result for One Dimension”, J. of Luminescence. 45, 335 (1990). DOI:

1989

123. Xue-Fu Zhong and W. Y. Ching, “Theoretical construction of the magnetic Hamiltonian and zero-temperature anisotropic energy in Nd₂Fe₁₄B”, Physical Review B (Rapid Communications) 40, 5292 (1989). DOI: 10.1103/PhysRevB.40.5292

122. W. Y. Ching, Yong-Nian Xu, and K. W. Wong, “Ground-state and optical properties of Cu₂O and CuO crystals”, Physical Review B 40, 7684 (1989). DOI: 10.1103/PhysRevB.40.7684

121. D. L. Huber and W. Y. Ching, “Test of the coherent-anisotropy-field approximation for a lattice model of a random-axis ferromagnet in a high magnetic field”, Physical Review B 40, 2578 (1989). DOI: 10.1103/PhysRevB.40.2578

120. Xue-Fu Zhong and W. Y. Ching, “First-principles calculation of crystal-field parameters in Nd₂Fe₁₄B”, Physical Review B 39, 12018 (1989). DOI: 10.1103/PhysRevB.39.12018

119. D. L. Huber and W. Y. Ching, “Numerical simulation of the optical spectra of Frenkel excitons in disordered systems”, Physical Review B 39, 8652 (1989). DOI: 10.1103/PhysRevB.39.8652

118. K.W. Wong and W.Y. Ching, “Theoretical Differences in Fractional Charge Flux Quantization between the Anion Model and the Excitonic Enhancement Model for High Tc Superconductivity”, Physics Lett. A. 136, 167 (1989). DOI:

117. Guang-Lin Zhao and W. Y. Ching, “Microscopic real-space approach to the theory of metallic glasses”, Physical Review Letters 62, 2511 (1989). DOI: 10.1103/PhysRevLett.62.2511

116. K.W. Wong and W.Y. Ching, “Theory of Simultaneous Excitonic and Superconductivity Condensation II: Experimental Evidences and Stoichiometric Interpretation”, Physica C 158, 15 (1989). DOI:

115. K.W. Wong and W.Y. Ching, “Theory of Simultaneous Excitonic and Superconductivity Condensation”, Physica C, 158, 1 (1989). DOI:

114. G.-L. Zhao, W.Y. Ching and K.W. Wong, “Calculation of Interband Optical Conductivity of Tl2CaBa2Cu2O8 and Tl2Ca2Ba2Cu3O10 Superconductors”, J. of Optical Society of Am. B. Vol. 6, No. 3, 505 (1989). DOI:

113. T. M. Giebultowicz, J. J. Rhyne, W. Y. Ching, D. L. Huber, J. K. Furdyna, B. Lebech, and R. R. Galazka, “Harmonic magnons in Cd_1-xMn_xTe and Zn_1-xMn_xTe”, Physical Review B 39, 6857 (1989). DOI: 10.1103/PhysRevB.39.6857

112. W.Y. Ching, Guan-Lin Zhao, Y.-N. Xu and K.W. Wong, “Interband Optical Conductivity of Bi2CaSr2Cu2O8 Superconductor, Modern Phys. Lett. B, Vol 3, No 3, 263 (1989). DOI:

111. W.Y. Ching, G.-L. Zhao, Yong-Nian Xu and K.W. Wong, “Comparative Study of Band Structures of Tl-Ca-Ba-Cu-O and Bi-Ca-Sr-Cu-O Superconducting Systems”, Series on Progress in High Temperature Superconductivity, Vol. 12, p58 (1989) World Scientific. Edited by B.E. Baaquie, C. K. Chew, C. H. Lai, O.H. Oh and K.K. Phua.

110. D. L. Huber and W. Y. Ching, “Field-enhanced disorder in a ferromagnet with random-axis anisotropy”, Physical Review B 39, 4453 (1989). DOI: 10.1103/PhysRevB.39.4453

109. R. A. Murray and W. Y. Ching, “Electronic- and vibrational-structure calculations in models of the compressed SiO₂ glass system”, Physical Review B 39, 1320 (1989). DOI: 10.1103/PhysRevB.39.1320

1988

108. W.Y. Ching and D.L. Huber, “Harmonic Spin Dynamics in Rb2MnxCr1-xCl4” Solid State Commun. 68, 723- 726 (1988). DOI:

107. D. Sieger, W.Y. Ching, D.L. Huber and R. Geick, “Numerical Studies of the Collective Excitations of RB2MnxC1-xCl4 Mixed Crystals”, J. de Physique, Colloques C8-1021 (1988). DOI:

106. D.L. Huber and W.Y. Ching, “Microscopic Theory of Magnetic Excitations in Ferromagnets with Random Anisotropy Axes”, J. Appl. Phys., 64, 5627 (1988). DOI:

105. X.F. Zhong and W.Y. Ching, “Calculation of Crystal Field Parameters in Nd2Fe14B Using Realistic Energy Band Results”, J. Appl. Phys., 64, 5574, (1988). DOI:

104. K.W. Wong and W.Y. Ching, “Thermodynamics of Simultaneous-Excitonic Superconductivity Condensate”, Physica C 152, 397 (1988). DOI:

103. Y.C. Ruan, N.J. Wu, X.D. Jiang and W.Y. Ching, “An Improved Effective Dipole Theory for Band Lineups in Semiconductor Heterojunctions, Some Further Results” J. Applied Physics, 64, 1271 (1988). DOI:

102. W.Y. Ching, Y.-N. Xu and K.W. Wong, “Electronic Structure of Fluorine-Substituted YBa2Cu3O7 Superconductor”, MRS Symposium Proceedings Vol. 99, “High Temperature Superconductors”, P403 (1988). DOI:

101. Y.-N. Xu and W.Y. Ching, “Total Energy Calculation in *-SiO2 and *-Si3N4”, MRS Symposium Proceedings, Vol.105, SiO2 and Its Interfaces, p181-86 (1988). DOI:

100. Yong-nian Xu, W. Y. Ching, and K. W. Wong, “Exploratory study of the electronic structure of fluorine-substituted YBa₂Cu₃O₇“, Physical Review B 37, 9773 (1988). DOI: 10.1103/PhysRevB.37.9773

99. T.M. Giebultowicz, J.J. Rhyne, W.Y. Ching, D.L. Huber and J.K. Furdyna, “Spin Dynamics in Zn1-xMnxTe”, J. Appl. Phys. 63(8), 3297 (1988). DOI:

98. W.Y. Ching and Zong-Quan Gu, “Electronic Structure and Spin Density of Gd2Fe14B”, J. Appl. Phys. 63(8), 3716 (1988). DOI:

97. D.L. Huber, W.Y. Ching and T.M. Giebultowicz, “Harmonic Magnons in Spin Glasses: Cd0.35Mn0.65Te”, Magnetic Excitations and Fluctuation II. Proc. International Workshop, Turin, May, 1987, p60, Editors: U. Balucani, S.W. Lovesey.G. Rasetti and V. Tognetti. Spring-Verlag, New York (1988). DOI:

96. Y.-N. Xu and W.Y. Ching, “Comparison of Charge Density Distribution and Electronic Bonding in *-SiO2 and *-Si3N4”, Physica B 150, 32 (1988). DOI:

95. F. Zandiehnadem, R.A. Murray and W.Y. Ching, “Electronic Structures of Three Phases of Zirconium Oxide”, Physica B 150, 19 (1988). DOI:

1987

94. Guang-Lin Zhao, Yongnian Xu, W. Y. Ching, and K. W. Wong, ” Theoretical calculation of optical properties of Y-Ba-Cu-O superconductors”, Physical Review B (Rapid Communications) 36, 7203 (1987). DOI: 10.1103/PhysRevB.36.7203

93. W. Y. Ching, Yongnian Xu, Guang-Lin Zhao, K. W. Wong, and F. Zandiehnadem, “Electronic structure and excitonic-enhanced superconducting mechanism in YBa₂Cu₃O_7-δ“, Physical Review Letters 59, 1333 (1987). DOI: 10.1103/PhysRevLett.59.1333

92. Zong-Quan Gu and W. Y. Ching, “Comparative studies of electronic and magnetic structures in Y₂Fe₁₄B, Nd₂Fe₁₄B, Y₂Co₁₄B, and Nd₂Co₁₄B”, Physical Review B 36, 8530 (1987). DOI: 10.1103/PhysRevB.36.8530

91. A.R. Murray and W.Y. Ching, “Electronic Structure of Sodium Silicate Glasses” J. Non-Cryst. Solids, 94, 144 (1987). DOI:

90. A.R. Murray, L.W. Song and W.Y. Ching, “Structural Models for (Na2O)x(SiO2)1-x Glasses with Periodic Boundaries”, J. Non. Cryst. Solids, 94, 133 (1987). DOI:

89. W.Y. Ching, D.E. Ellis and D.J. Lam, “Theoretical Studies of Defects in Binary and Ternary Oxides”, Symposium Proceedings of the Materials Research Society, Vol. 90, p. 181 (1987). DOI:

88. W.Y. Ching and D.L. Huber, “Magnetic Specific Heat of Cd1-xMnxTe at Low Temperature and High Magnetic Field”, Symposium Proceedings of the Materials Research Society, Vol. 89, p. 33 (1987). DOI:

87. Y.C. Ruan and W.Y. Ching, “An Effective Dipole Theory of Band-Lineups in Semiconductor Heterojunctions”, J. Appl. Phys. 62, 2885 (1987). DOI:

86. W. Y. Ching and D. L. Huber, “Numerical studies of one-electron hydrogenic impurity states in doped semiconductors. II. Fully compensated systems”, Physical Review B 36, 1519 (1987). DOI: 10.1103/PhysRevB.36.1519

85. Zong-Quan Gu and W.Y. Ching, “Magnetic Moments of Co-Substituted Y2Fe14B”, J. Appl. Phys., 61, 3977 (1987). DOI:

84. W.Y. Ching and Zong-Quan Gu, “Electronic Structure of Nd2Fe14B”, J. of Appl. Phys. 61, 3718 (1987). DOI:

1986

83. Y.C. Ruan and W.Y. Ching, “An Effective Dipole Model for Predicting Band Offsets in semiconductor Heterojunctions”, J. of Appl. Phys. 60, 4035 (1986). DOI:

82. W. Y. Ching and B. N. Harmon, “Electronic structure of AlN”, Physical Review B 34, 5305 (1986). DOI: 10.1103/PhysRevB.34.5305

81. W. Y. Ching, “Electronic structures of amorphous Ni_1-xP_x glasses”, Physical Review B 34, 2080 (1986). DOI: 10.1103/PhysRevB.34.2080

80. W. Y. Ching and D. L. Huber, “Numerical studies of the field dependence of the magnetic specific heat of Eu_0.25 Sr_0.75S and Eu_0.54 Sr_0.46S”, Physical Review B 34, 1960 (1986). DOI: 10.1103/PhysRevB.34.1960

79. Zong-Quan Gu and W. Y. Ching, “Electronic-structure and magnetic-moment calculation for Y₂Fe₁₄B”, Physical Review B (Rapid Communications) 33, 2868 (1986). DOI: 10.1103/PhysRevB.33.2868

78. W.Y. Ching, “Orbital Charge-Self-Consistent Calculation of Electron States in Tetragonal Nickel Phosphides”, Solid State Commun., 57, 385 (1986). DOI:

77. T.M. Giebultowicz, J.J. Rhyne, W.Y. Ching, D.L. Huber and R.R. Galazka, “Static and Dynamic Spin Correlations and Exchange Interactions in Cd1-xMnxTe”, J. of Magnetism and Magnetic Materials 54-57, 1149 (1986). DOI:

76. Z.Q. Gu and W.Y. Ching, “Electronic Structures of Y2Fe14B”, J. of Magnetism and Magnetic Materials 54-57, 525 (1986). DOI:

75. W.Y. Ching and M.-Z. Huang, “Supercell Calculation of the Ideal Single Si Vacancy”, Solid State Commun., 57, No. 5, 305 (1986). DOI:

74. W.Y. Ching, “Electronic Structure of Crystalline and Amorphous Silicon Dioxide and Related Materials” Structures and Bonding in Noncrystalline Solids, Plenum Press, New York, (1986) Editors, G.E. Walrafen and A.G. Ravesz, p. 77-99.

1985

73. W.Y. Ching, “Electronic Structures of Crystalline Ni3P and Amorphous Ni75P25”, J. of Non-Cryst. Solids, 75, 379 (1985). DOI:

72. C.G. Olson, J.H. Sexton, D.W. Lynch, A.J. Bevolo, H.R Shanks, B.N. Harmon, W.Y. Ching, D.M. Wieliczka, “Photoelectron and Electron Energy Loss Spectra of Epitaxial Aluminum Nitride”, Solid State Commun., 56, 35 (1985). DOI:

71. Y. P. Li, Zong-Quan Gu, and W. Y. Ching, “Orthogonalized linear combinations of atomic orbitals. III. Extension to f-electron systems”, Physical Review B 32, 8377 (1985). DOI: 10.1103/PhysRevB.32.8377

70. W.Y. Ching, “Microscopic Calculation of Electronic Structure in Metallic Glasses” Extended Abstract book, Vol. 85-1, Page 942, The Electrochemical Society (1985). DOI:

69. W. Y. Ching, Y. P. Li, B. W. Veal, and D. J. Lam, “Electronic structures of lithium metasilicate and lithium disilicate”, Physical Review B 32, 1203 (1985). DOI: 10.1103/PhysRevB.32.1203

68. T.M. Giebultowicz, J.J. Rhyne, W.Y. Ching and D.L. Huber, “Low Temperature Spin Correlations and Spin Dynamics in Diluted Magnetic Semiconductors”, J. of Appl. Phys., 57 (1), 3415 (1985). DOI:

67. M.-Z. Huang and W.Y. Ching, “A Minimal Basis Semi-Ab initio Approach to the Band Structures of Semiconductors”, J. of Phys. and Chem. of Solid, 46, 977-993 (1985). DOI:

66. M.-Z. Huang and W.Y. Ching, “Electronic Structures of SixGe1-x Solid Solutions”, Superlattices and Microstructures, Vol 1, No. 2, 137 (1985). DOI:

65. W.Y. Ching and M.-Z. Huang, “Application of Semi-Ab initio Method of Band Structure Calculation to Semiconductor Superlattices”, Superlattices and Microstructures, Vol 1, No. 2, 137 (1985). DOI:

64. Y. P. Li and W. Y. Ching, “Band structures of all polycrystalline forms of silicon dioxide”, Physical Review B 31, 2172 (1985). DOI: 10.1103/PhysRevB.31.2172

1984

63. W. Y. Ching, L. W. Song, and S. S. Jaswal, “Calculation of electron states in Cu_xZr_1-x glasses by the orthogonalized linear combination of atomic orbitals method”, Physical Review B 30, 544 (1984). DOI: 10.1103/PhysRevB.30.544

62. W. Y. Ching and D. L. Huber, “Magnon contribution to the magnetic specific heat of the spin-glass Cd_0.5Mn_0.5Te: 0.5 K≤T≤4.5 K”, Physical Review B 30, 179 (1984). DOI: 10.1103/PhysRevB.30.179

61. W. Y. Ching, Ming-Zhu Huang, and D. L. Huber, “Localized electron states in a random stacking of silicon bilayers”, Physical Review B (Rapid Communications) 29, 2337 (1984). DOI: 10.1103/PhysRevB.29.2337

60. S.S. Jaswal and W.Y. Ching, “Electronic Structures of Transition Metal Glasses: Pd41Zr59”, J. of Non-Crystal. Solids. 61,62, 1273 (1984). DOI:

59. W.Y. Ching, L.W. Song and S.S. Jaswal, “First Principles Calculation of Electronic Structure of CuxZr1-x Glass”, J. Non-Crystal. Solids 61, 1207 (1984). DOI:

1983

58. W. Y. Ching, R. A. Murray, D. J. Lam, and B. W. Veal, “Comparative studies of electronic structures of sodium metasilicate and α and β phases of sodium disilicate”, Physical Review B 28, 4724 (1983). DOI: 10.1103/PhysRevB.28.4724

57. M.Z. Huang and W.Y. Ching, “Electronic Structure of Si (111) Interface Between Diamond and Hexagonal Phases”, Solid State Commun., 47, 89 (1983). DOI:

56. W. Y. Ching and D. L. Huber, “Computer simulation of the low-frequency spin dynamics in Eu_xSr_1-xS”, Physical Review B 27, 5810 (1983). DOI: 10.1103/PhysRevB.27.5810

1982

55. W. Y. Ching, “Theory of amorphous SiO₂ and SiO_x. III. Electronic structures of SiO_x“, Physical Review B 26, 6633 (1982). DOI: 10.1103/PhysRevB.26.6633

54. W. Y. Ching, “Theory of amorphous SiO₂ and SiO_x. II. Electron states in an intrinsic glass”, Physical Review B 26, 6622 (1982). DOI: 10.1103/PhysRevB.26.6622

53. W. Y. Ching, “Theory of amorphous SiO₂ and SiO_x. I. Atomic structural models”, Physical Review B 26, 6610 (1982). DOI: 10.1103/PhysRevB.26.6610

52. W. Y. Ching and D. L. Huber, “Dynamics of the fcc Heisenberg antiferromagnet with nearest-neighbor interactions. II. Dilute arrays”, Physical Review B 26, 6164 (1982). DOI: 10.1103/PhysRevB.26.6164

51. W. Y. Ching and D. L. Huber, “Numerical studies of one-electron hydrogenic impurity states in doped semiconductors. Uncompensated systems”, Physical Review B 26, 5596 (1982). DOI: 10.1103/PhysRevB.26.5596

50. S. S. Jaswal and W. Y. Ching, “Electronic structure of Cu₆₀Zr₄₀ glass”, Physical Review B (Rapid Communications) 26, 1064 (1982). DOI: 10.1103/PhysRevB.26.1064

49. W.Y. Ching, “Giant Replicate Cell Approach to the Electronic Structure Calculation of Graded Interface Region”, J. of Vac. Sci. Techn. 21, No. (2), 398 (1982). DOI:

48. D. L. Huber and W. Y. Ching, “Anderson localization in ruby”, Physical Review B 25, 6472 (1982). DOI: 10.1103/PhysRevB.25.6472

47. W. Y. Ching and D. L. Huber, “Dynamics of the fcc Heisenberg antiferromagnet with nearest-neighbor interactions. Fully occupied lattice”, Physical Review B 25, 5761 (1982). DOI: 10.1103/PhysRevB.25.5761

46. S.S. Jaswal, W.Y. Ching, D.J. Sellmyer and P. Edwardson, “Electronic Structures of Metallic Glasses: CuZr2”, Solid State Communi. 42, 247 (1982). DOI:

45. W. Y. Ching and D. L. Huber, “Numerical studies of energy levels and eigenfunction localization in dilute three-dimensional systems with exponential interactions”, Physical Review B 25, 1096 (1982). DOI: 10.1103/PhysRevB.25.1096

44. B.W. Veal, D.J. Lam, A.P. Paulikas and W.Y. Ching, “XPS Study of CaO in Sodium Silicate Glass”, J. Non-Cryst. Solids, 49, No. 1-3, 309 (1982). DOI:

1981

43. W. Y. Ching and Shang-Yuan Ren, “Electronic structures of Si₂N₂O and Ge₂N₂O crystals,” Physical Review B 24, 5788 (1981). DOI: 10.1103/PhysRevB.24.5788

42. Joseph G. Harrison, Chun C. Lin, and W. Y. Ching, “Electronic structure of an associated impurity-vacancy defect in ionic crystals: V²⁺ in LiF”, Physical Review B 24, 6060 (1981). DOI: 10.1103/PhysRevB.24.6060

41. W.Y. Ching and C.C. Lin, “Electronic States of an Isolated Phosphorus Atom in an Amorphous Silicon Matrix”, A.I.P. Conference Proceedings, No. 73, p.151, Tetrahedrally Bonded Amorphous Semiconductors, (Carefree, AZ.,1981). DOI:

40. W.Y. Ching and D.L. Huber, “Ground State Properties of Dilute Classical f.c.c. Heisenberg Antiferromagnets with Nearest-Neighbor Interactions”, J. Appl. Phys. 52, 1715 (1981). DOI:

39. W. Y. Ching, D. L. Huber, and K. M. Leung, “Numerical studies of spin-wave dynamics in Heisenberg spin-glasses”, Physical Review B 23, 6126 (1981). DOI: 10.1103/PhysRevB.23.6126

38. Shang-Yuan Ren and W. Y. Ching, “Electronic structures of β– and α-silicon nitride”, Physical Review B 23, 5454 (1981). DOI: 10.1103/PhysRevB.23.5454

37. W. Y. Ching, “Microscopic Calculation of Localized Electron States in an Intrinsic Glass”, Physical Review Letters 46, 607 (1981). DOI: 10.1103/PhysRevLett.46.607

1980

36. S.-Y. Ren and W.Y. Ching, “Band Structure and Density of States of *-Silicon Nitride”, in The Physics of MOS Insulators, edited by G. Lucovsky, S.T. Pantelides and F.L. Galeener (Pergamon Press, 1980) p. 73.

35. W.Y. Ching, “Periodic Structural Models and Radial Distribution Functions of SiOx; x = 0 to 2.,” in The Physics of MOS Insulators, Edited by G. Lucovsky, S.T. Pantelides and F.L. Galeener (Pergamon Press, 1980) p. 63.

34. D.L. Huber and W.Y. Ching, “Collective Excitations in a Planar Model of a Classical Spin Glass”, J. of Phys. C, Solid State Physics 13, 5579 (1980). DOI:

33. W. Y. Ching, “Oxygen impurity states in an amorphous silicon matrix”, Physical Review B 22, 2816 (1980). DOI: 10.1103/PhysRevB.22.2816

32. Lester Guttman, W. Y. Ching, and Jagannath Rath, “Charge-Density Variation in a Model of Amorphous Silicon”, Physical Review Letters 44, 1513 (1980). DOI: 10.1103/PhysRevLett.44.1513

31. W. Y. Ching, D. L. Huber, and K. M. Leung, “Spin-wave modes and low-temperature specific heat in the spin-glass Eu_xSr_1-xS:x=0.54 and 0.40″, Physical Review B 21, 3708 (1980). DOI: 10.1103/PhysRevB.21.3708

30. W. Y. Ching, Daniel J. Lam and Chun C. Lin, “Electronic states and bonding configurations in hydrogenated amorphous silicon”, Physical Review B 21, 2378 (1980). DOI: 10.1103/PhysRevB.21.2378

29. W.Y. Ching, “Electronic State of Fluorinated Amorphous Silicon”, J. of Non-Cryst. Solids, 35 and 36, 61 (1980). DOI:

1979

28. W. Y. Ching and D. L. Huber, “Numerical studies of collective modes in the Heisenberg-Mattis model”, Physical Review B 20, 4721 (1979). DOI: 10.1103/PhysRevB.20.4721

27. D.L. Huber, W.Y. Ching and M. Fibich, “Propagating Modes in a Three Dimensional Planar Model of a Classical Spin Glass”, J. of Phys. C, Solid State Physics 12, 3535 (1979). DOI:

26. W. Y. Ching, Daniel J. Lam, and Chun C. Lin, “Theoretical Studies of Electronic States Produced by Hydrogenation of Amorphous Silicon”, Physical Review Letters 42, 805 (1979). DOI: 10.1103/PhysRevLett.42.805

25. W.Y. Ching, D.L. Huber and B.H. Verbeck, “Numerical Studies of the Low Temperature Spin Dynamics in PdMn (10 At%), J. of Appl. Phys., 50, 1715 (1979). DOI:

1978

24. W. Y. Ching and Chun C. Lin, “Optical dielectric function of intrinsic amorphous silicon”, Physical Review B 18, 6829 (1978). DOI: 10.1103/PhysRevB.18.6829

23. D. L. Huber and W. Y. Ching, “Generalized models for spectral transfer in disordered systems”, Physical Review B 18, 5320 (1978). DOI: 10.1103/PhysRevB.18.5320

22. W.Y. Ching, D.L. Huber, M.G. Lagally and G.C. Wang, “Order-Disorder Transformations in Chemisorbed Layers: Oxygen on W(110)”, Surface Science 77, 550 (1978). DOI:

21. W. Y. Ching, D. L. Huber, and B. Barnett, “Models for the time development of spectral transfer in disordered systems”, Physical Review B 17, 5025 (1978). DOI: 10.1103/PhysRevB.17.5025

20. W.Y. Ching and D.L. Huber, “Thermodynamic Properties of a Classical RKKY Model of CuMn”, J. of Phys. F, Metal Physics 8, L63 (1978). DOI:

19. W.Y. Ching, D.L. Huber, M. Fishkis, and M.G. Lagally, “Monte Carlo Modeling of Phase Changes in the Chemisorption System O/W (110)”, J. Vac. Sci. Technol., 15 (2), 653 (1978). DOI:

18. W.Y. Ching and D.L. Huber, “Zero Temperature Dynamic Structure Factor for a Classical RKKY Model of CuMn”, J. Appl. Phys., 49, 1633 (1978). DOI:

1977

17. W.Y. Ching, K.M. Leung and D.L. Huber, “Spin Diffusion in Heisenberg Spin Glass”, Solid State Commun. 24, 457 (1977). DOI:

16. W. Y. Ching, Chun C. Lin, and Lester Guttman, “Structural disorder and electronic properties of amorphous silicon”, Physical Review B 16, 5488 (1977). DOI: 10.1103/PhysRevB.16.5488

15. W. Y. Ching, K. M. Leung, and D. L. Huber, “Zero-Temperature Spin Dynamics of Model Spin-Glass Hamiltonians”, Physical Review Letters 39, 729 (1977). DOI: 10.1103/PhysRevLett.39.729

14. W. Y. Ching and Chun C. Lin, “Orthogonalized linear combinations of atomic orbitals. II. Calculation of optical properties of polymorphs of silicon”, Physical Review B 16, 2989 (1977). DOI: 10.1103/PhysRevB.16.2989

13. W.Y. Ching and C.C. Lin, “Structural Models for Amorphous Transition Metal Binary Alloys”, in Amorphous Magnetism II, edited by R.A. Levy and R. Hasegawa, (Plenum, New York, 1977), p. 469.

12. D.L. Huber and W.Y. Ching, “Spin Waves in Heisenberg Spin Glasses”, in Amorphous Magnetism II, Edited by R.A. Levy and R. Hasegawa, (Plenum, New York, 1977), p. 39.

11. W. Y. Ching, Joseph G. Harrison, and Chun C. Lin, “Electronic energy-band structure of (SN)_x and S₂N₂ crystals”, Physical Review B 15, 5975 (1977). DOI: 10.1103/PhysRevB.15.5975

1976

10. W.Y. Ching and D.L. Huber, “Monte Carlo Studies of the Internal Energy and Specific Heat of Classical Heisenberg Spin Glasses”, Phys. Letters, 59A, 382 (1976). DOI:

9. W.Y. Ching and D.L. Huber, “Monte Carlo Studies of Classical Three Dimensional Heisenberg Spin Glasses,” A.I.P. Conference Proceedings, No. 34, p. 370, “Magnetism and Magnetic Materials”, (Pittsburgh, Pa., 1976). DOI:

8. W. Y. Ching, Chun C. Lin, and David L. Huber, “Electronic energy structure of amorphous silicon”, Physical Review B 14, 620 (1976). DOI: 10.1103/PhysRevB.14.620

7. W.Y. Ching, C.C. Lin and D.L. Huber, “Electronic Energy States of Amorphous and Polycrystalline Silicon”, A.I.P. Conference Proceedings, No. 31, p. 301. “Structure and Excitations of Amorphous Solids”, (Williamsburg, Va., 1976). DOI:

6. W. Y. Ching and D. L. Huber, “Monte Carlo studies of the critical behavior of site-dilute two-dimensional Ising models”, Physical Review B 13, 2962 (1976). DOI: 10.1103/PhysRevB.13.2962

1975

5. W. Y. Ching and Chun C. Lin, “Orthogonalized linear combinations of atomic orbitals: Application to the calculation of energy bands of Si III”, Physical Review B 12, 5536 (1975). DOI: 10.1103/PhysRevB.12.5536

4. W. Y. Ching and Chun C. Lin, “Electronic Energy Structure of Amorphous Silicon by the Linear Combination of Atomic Orbitals Method”, Physical Review Letters 34, 1223 (1975). DOI: 10.1103/PhysRevLett.34.1223

3. W. Y. Ching and J. Callaway, “Energy bands, optical conductivity, and Compton profile of sodium”, Physical Review B 11, 1324 (1975). DOI: 10.1103/PhysRevB.11.1324

1974

2. W. Y. Ching and J. Callaway, “Band structure, cohesive energy, optical conductivity, and Compton profile of lithium”, Physical Review B 9, 5115 (1974). DOI: 10.1103/PhysRevB.9.5115

1973

1. W. Y. Ching and J. Callaway, “Interband Optical Conductivity of Potassium”, Physical Review Letters 30, 441 (1973). DOI: 10.1103/PhysRevLett.30.441