The covalent channel effect: How covalent metal-oxygen bond reduces bandgap and boosts SHG response in calcium apatites
Aging-Induced Ductile-Brittle-Ductile Transition in High-Entropy Alloys and its Implications
Qianning Dai, Chenzhi Xing, Bijun Xie,* Ming-Hsien Lee, Bin Xu, Shaofei Ren, Yujie Song, Chunyang Wang, Mingyue Sun,* and Dianzhong Li
Adv. Sci. 2025, e10808 (online Sep 2025) (pdf)
Exploration of nonlinear optical materials by introducing information science
Kosuke Shirai, Tomoyuki Tamura*, Ming-Hsien Lee*, Bingbing Zhang, Masayuki Karasuyama
Journal of Materials Chemistry C, (DOI: 10.1039/d5tc02957k) (pdf)
Enhancing nitrate reduction reaction electroactivity of Fe single atom catalyst by modification of Fe nanoclusters and further application in self-powered ammonia synthesis from air
Bingyi Song, Dong Xiang, Chengjie Chen, Jinchang Xu, Yangshuai Ma, Linjing Yang, Ming-Hsien Lee, DengkeZhao*, Kai Han*, Nan Wang*
Chemical Engineering Journal, Volume 521, 166374 (pub 1 October 2025,) (pdf)
A new strategy of getting accurate refractive index dispersion curves using first-principles sum-over-states method jointed by density functional perturbation theory
Yu-Ju Hsieh and Ming-Hsien Lee*
Computational Condensed Matter, 44 e01066 (Oct 2025) (pdf) (supp info) [Your personalized Share Link:https://authors.elsevier.com/a/1l9--8MrEJHldG ]
Achieving high-strength joining with superior metallurgical bonding in tungsten_steel via in-situ element-selective directional diffusion
Huaqi Xu, Wenjing Zhang, Xiaonan Qi,Wanjing Wang*, Ji-Chao Wang*, Ye Jiao, Kailun Li, Shubo Zhang, Mingshen Li, Yuping Xu, Haishan Zhou, Ming-Hsien Lee, Wei Liu*, Guangnan Luo
Journal of Materials Processing Tech. 345 (2025) 119064 (pub November 2025) (pdf)
Orbital occupancy modulation to optimize the electroactivity towards bidirectional sulfur conversion in lithium-sulfur batteries
Wei Zhou, Zilong Li, Shunlian Ning, Jinchang Xu, Ming-Hsien Lee, Dengke Zhao*, Jian Qing*, Nan Wang*, Hui Meng
Chemical Engineering Journal, Volume 522, 15 October 2025, 167290 (pdf)
The Layered Structure-Induced Enhanced Birefringence of LiMgPO4: A First-Principles Investigation
Daorina Hu, Xu Ji, Mei Hu, Hongheng Chen, Xiuhua Cui,* and Ming-Hsien Lee
Physica Status Solidi B 2025, 2500129 (early access June 2025) (pdf)
Dynamic Electron Spring Effect in Hollow Fe2O3/CoSe2 Heterostructure Enhance Ethanol Electro-Oxidation Activity and Stability
Shunlian Ning, Yongqi Jian, Guang-Qiang Yu, Jinchang Xu, Ming-Hsien Lee, Dawei Wang, HongYan Chen, Mihail Barboiu, Xiaojun Liu, Dengke Zhao*, Linjing Yang*, Nan Wang*
Advanced Functional Materials 2025 (published 10 June 2025) (https://doi.org/10.1002/adfm.202509007) (pdf)
A3Sc(PO4)2 (A = Li, Na): rare earth cations effectively regulate phosphate structures for enhanced birefringence
Hongheng Chen, Xudong Leng, Mei Hu, Yibo Han, Haiming Duan, Qun Jing, Zhaohui Chen and Ming-Hsien Lee
Dalton Transactions Dalton Trans., 2025, 54, 9778-9787 (2025) (temp pdf) (pdf)
Discoloration Process of Minted Copper-Nickel Alloys in Chloride Ion-Containing Environments: Experimental and DFT Research
Chenzhi Xing, Ming-Hsien Lee (co-1st), Gongwang Cao, Yuwe Liu, Quanzhong Guo, Zhenyao Wang, Chuan Wang
Acta Metallurgica Sinica (English Letters) , 2025, Vol.38(6), p.925-945 (online March 22, 2025, June 2025) (temp pdf) (pdf)
Insights into the Dynamic Electron-Hole Separation Process Induced by a Trapped Electron in Lead Halide Perovskites in the Presence of Solutions
Yunxuan Ding, Yujie Shen, Ming-Hsien Lee, Haifeng Wang*, P. Hu*, Meilan Huang*
JACS Au, 2025, 5, 1738-1745 (online March 18, 2025) (temp pdf) (pdf)
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Sr2HgGe2OS6: A Hg-Based Oxychalcogenide Infrared Nonlinear Optical Material Exhibiting Favorable Balance between a Large Band Gap and Strong Second Harmonic Generation Response
Guili Wang, Chunxiao Li, Ming-Hsien Lee*, and Jiyong Yao*
Inorganic Chemistry, 2024, 63, 10288-10295 (Published: May 23, 2024) (pdf)
Cobalt@Ruthenium Core@Shell nanoparticles embedded within nitrogen-doped carbon nanosheets as reversible oxygen electrocatalysts
Shunlian Ning, Jiayu Lao, Wei Zhou, Yanting Ye, Qikai Wu, Mingzhe Chen, Ming-Hsien Lee, Tianchen Cui, Dengke Zhao*, Nan Wang*, Shaowei Chen*
Journal of Catalysis, Volume 434, June 2024, 115532 (Available online 3 May 2024) (pdf)
Orbital Occupancy Modulation to Optimize Intermediate Absorption for Efficient Electrocatalysts in Water Electrolysis and Zinc-Ethanol-Air Battery
Yanting Ye, Jinchang Xu, Xiulan Li, Yongqi Jian, Fangyan Xie, Jian Chen, Yanshuo Jin,Xiang Yu, Ming-Hsien Lee, Nan Wang,* Shuhui Sun,* and Hui Meng*
Adv. Mater.2024, 2312618 (published Mar 2024) (pdf)
Novel antimony phosphates with enlarged birefringence induced by lone pair cations
Mei Hu, Jialong Wang, Nuerbiye Tuerhong, Zhiyuan Zhang, Qun Jing*, Zhaohui Chen*, Yonglei Yang and Ming-Hsien Lee
Dalton Trans., 2024, 53, 3377 (published Feb 13 2024) (pdf)
LiASi2O5 (A = K, Rb): Effects of cations on crystal structure and optical properties
Jun Suna, Bo Ran, Ping Hu, Zhaofeng Wu*, Ming-Hsien Lee, Haiming Duan*
Optical Materials 148 (2024) 114815 (published 8 Jan 2024) (pdf)
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Positive and Negative Contribution from Lead-Oxygen Groups and Halogen Atoms to Birefringence: A First Principles Investigation
Can Deng, Jialong Wang, Mei Hu, Xiuhua Cui*, Haiming Duan, Peng Li*, and Ming-Hsien Lee
Nanomaterials 2023, 13, 3037 (published Dec. 2023) (pdf)
Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures
Qun Jinga*, Menglin Zhua, Lu Lia, Xu Jia, Haiming Duana*, Henglei Chena, Ming-Hsien Lee
Optical Materials147 (2024) 114620 (Available online 28 November 2023) (pdf)
Cobalt-Doping Induced Formation of Five-Coordinated Nickel Selenide for Enhanced Ethanol Assisted Overall Water Splitting
Jinchang Xu, Jiaxi Ruan, Yongqi Jian, Jiayu Lao, Zilong Li, Fangyan Xie, Yanshuo Jin,Xiang Yu, Ming-Hsien Lee,* Zhenyou Wang,* Nan Wang,* and Hui Meng
Small 2023, 2305905 (pdf) (early access Nov 2023)
ACd4Ga5Te12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission
Mengran Sun, Wenhao Xing, Shyong K. Chen, Chunxiao Li, Wenhao Liu, Ming-Hsien Lee*, and Jiyong Yao*
Chem. Mater. 2023, 35, 17, 7218–7228 (pub 12 September 2023) (pdf)
N-Doping Induced Lattice Expansion of 1D Template Confined Ultrathin MoS2 Sheets to Significantly Enhance Lithium Polysulfides Redox Kinetics for Li-S Battery
Minzhe Chen, Nan Wang, Wei Zhou, Xiaoyan Zhu, Qikai Wu, Ming-Hsien Lee, Dengke Zhao,* Shunlian Ning,* Maozhong An,* and Ligui Li*
Small 2023,19, 2303015 (pdf) (28 Aug 2023)
Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor
Mengran Sun , Chunxiao Li , Jinlong Shi , Ming-Hsien Lee*, Jiyong Yao*
Materials Today Physics 36 (2023) 101166 (online 2023 July 10) (pdf)
The induced polarization enhanced birefringence in AlPS4 family: A first-principles investigation
Ruixin Zhang, Xiuhua Cui*, Haiming Duan, Qun Jing*, Zhaohui Chen, Ming-Hsien Lee, Haibin Cao
Chemical Physics Letters 822 (2023) 140496 (Available online 5 April 2023, published July 2023) (pdf)
Li3B8O13X (X = Cl and Br): Two New Noncentrosymmetric Crystals with Large Birefringence Induced by BO3 Units
Mei Hu, Nuerbiye Tuerhong, Zhaohui Chen*, Qun Jing*, Ming-Hsien Lee
Inorg. Chem. (2023) 62, 3609–3615 (Published February 16, 2023) (pdf)
Two non-centrosymmetric mixed alkali metal and alkaline earth metal scandium borate nonlinear optical materials with short ultraviolet cutoff edges
Wenhao Liu, Ming-Hsien Lee, Ruixin Guo, Jiyong Yao*
Dalton Transactions, 2023, 52, 3344 (Published Mar 14 2023) (pdf)
Structure and Characterization of K2Na3B2P3O13, a New Nonlinear Optical Borophosphate with One-Dimensional Chain Structure and Short Ultraviolet Cutoff Edge
Wenhao Liu, Ming-Hsien Lee, Ruixin Guo, Jiyong Yao*
Inorg. Chem. 2023, 62, 5, 2480–2488 (Published January 25, 2023) (pdf)
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Growth, Structure, and Optical Properties of a Nonlinear Optical Niobium Borate Crystal CsNbOB2O5 with Distorted NbO5 Square Pyramids
Juhe Liu, Ming-Hsien Lee, Chunxiao Li, Xianghe Meng*, Jiyong Yao*
Inorg. Chem. (2022), 61, 48, 19302–19308 (2022 Dec 17) (pdf)
Enhanced solar-driven hydrogen evolution over ultrathin g-C3N4/ReSe2 heterojunction-like nanosheets with surface selenium vacancies
Wang, ZY (Wang, Zhengyun) [1] , [2] ; Yang, FY (Yang, Fengyi) [1] , [2] ; Ding, T (Ding, Tao) [3] ; Lee, MH (Lee, Ming-Hsien) [4] ; Yang, Q (Yang, Qing)
Journal of Alloys and Compounds, 918, 165786 (pub Oct 15 2022) (pdf)
Bridging oxygen atoms in trigonal prism units driven strong second-harmonic-generation efficiency in Sr3Ge2O4Te3
Mengran Sun, Wenhao Xing, Ming-Hsien Lee*, Jiyong Yao*
Chem. Commun.,(2022) 58, 11167 (Oct 4 2022) (pdf)
Web of Science ( 2022 Citation Ranking, Citation Ranking with Abstract )
Two Metal Phosphate Nonlinear Optical Materials Simultaneously Exhibiting Ultraviolet Transparence and a Large Birefringence
Lv, JR (Lv, Jiarong) [1] ; Qun, YY (Qun, Yanyan) [2] ; Jing, Q (Jing, Qun) [2] ; Wang, XM (Wang, Xinmei) [1] ; Lee, MH (Lee, Ming-Hsien) [3] ; Chen, ZH (Chen, Zhaohui) [1]
Chemistry of Materials, 34, 5919-5927 (Jun 2022) (pdf)
A Theoretical Perspective to Study the Optical Properties of Tetrafluoroborates
Sun, J (Sun, Jun)* [1] ; Wu, ZF (Wu, Zhaofeng)* [1] ; Lee, MH (Lee, Ming-Hsien) [2] ; Duan, HM (Duan, Haiming)* [1]
ChemPhysChem, e202200205 (2022) (7 May 2022) (pdf)
Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)
Lee, MH (Lee, Ming-Hsien)* [2] ; Xu, JY (Xu, Jiayan) [1] ; Xie, WB (Xie, Wenbo) [1]
Journal of Physical Chemistry C, 126, 6973-6981 (Apr 28 2022) (pdf)
Finding the First Squarates Nonlinear OpticalCrystal NaHC4O4 center dot H2O with Strong SecondHarmonic Generation and Giant Birefringence
Zhang, XD (Zhang, Xiaodong) [1] ; Cao, DX (Cao, Dongxu) [1] ; Yang, DQ (Yang, Daqing) [1] ; Wang, Y (Wang, Ying) [1] ; Wu, K (Wu, Kui) [1] ; Lee, MH (Lee, Ming-Hsien) [2] ; Zhang, BB (Zhang, Bingbing) [1]
ACS Materials Letters, 4, 572-576 (APR 4 2022) (pdf)
First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate
Qian, YY (Qian, Yanyan) [1] , [2] ; Jing, Q (Jing, Qun) [1] , [2] ; Duan, HM (Duan, Haiming) [1] , [2] ; Lee, MH (Lee, Ming-Hsien) [3] ; Cao, HB (Cao, Haibin)
Physica B-Condensed Matter, 630, 413676 (APR 1 2022) (pdf) (pdf)
First-Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides
Li, L (Li, Lu) [1] , [2] ; Qian, YY (Qian, Yanyan) [1] , [2] ; Leng, XD (Leng, Xudong) [1] , [2] ; Cui, XH (Cui, Xiuhua) [1] , [2] ; Duan, HM (Duan, Haiming) [1] , [2] ; Lee, MH (Lee, Ming-Hsien) [3] ; Cao, HB (Cao, Haibin) [4] ; Jing, Q (Jing, Qun) [1] , [2]
Physica Status Solidi B - Basic Solid State Physics, 259, 2100576 (Jul 2022) (pdf) (pdf)
A first-principle investigate about the different response of birefringence and SHG from AB(3)O(6) (A = Bi, Sb) compounds
Xuerui Shi, Qun Jing*, Ming-Hsien Lee, Haibin Cao, Mengqiu Long*
Chemical Physics Letters, 786 (2022) 139188 (published Jan 2022) (pdf)
Excitonic effect in black phosphorus oxides
Longxing Chi, Ming-Hsien Lee, Ta-Ya Chu*. and Ye Tao
2D Materials 9 (2022) 015007 (published 11 November 2021) (pdf)
Distinctive modulation of optical anisotropy by halogens in alpha/beta-Cd-P-X (X = Cl, Br, and I)
Kewang Zhang, Junben Huang, Zhikang Chen, Bei Zhang, Ming-Hsien Lee and Jun Zhang*
DaltonTrans., 2021, 50, 12006 (published SEP 14 2021) (pdf)
Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation
Kui Wang, Qun Jing*, Zhenzhen Wan, Ming-Hsien Lee, Haiming Duan, Haibin Cao, Jun Zhang*
Journal of Solid State Chemistry, Volume 297, May 2021, 122038 (pdf)
Photoelectric properties of Sr2MgSi2O7: Eu2+ phosphors produced by co-precipitation method
Su-HuaYang*, Hwa-Yu Lee*, Po-Chang Tseng, Ming-Hsien Lee
Journal of Luminescence, Volume 231, (March 2021), 117787 (online 23 November 2020) (pdf)
K8Cd21Pb7(P2O7)(16) and KCd2P3O10: Two new phosphates featuring special structure configurations
Na Li, Lu Qi, Lu Li, Zhongqi Jiang, Jihong Fu, Ming-Hsien Lee, Zhaohui Chen
Journal of Solid State Chemistry 294 (2021) 121834 (pdf)
From silicates to oxonitridosilicates: improving optical anisotropy for phase-matching as ultraviolet nonlinear optical materials
Xiaodong Zhang, Lichao Guo, Bingbing Zhang, Jin Yu,a Ying Wang, Kui Wu, Hai-jun Wang, Ming-Hsien Lee
Chem. Commun., 2021, 57, 639 (2020.12.9) (pdf)
Synthesis of G-La2Si2O7:Eu2+ phosphors by addition of AlF3: Experimental and theoretical analysis
Zhan Li, Wei-Wei Ji, Lu-Yuan Hao, Liang-Jun Yin, Xin Xu*, Simeon Agathopoulos, Ming-HsienLee
Journal of Alloys and Compounds,
Volume 844, 5 December 2020, 156127 (pdf)
A3BBi(P2O7)2 (A = Rb, Cs; B = Pb, Ba): Isovalent Cation Substitution to Sustain Large Second-Harmonic Generation Responses
Lu Qi, Zhaohui Chen*, Xuerui Shi, Xiaodong Zhang, Qun Jing*, Na Li, Zhongqi Jiang, Bingbing Zhang*, and Ming-Hsien Lee
Chem. Mater. 2020, 32, 8713–8723 (Oct 13 2020)) (pdf)
Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification
Jin Yu, Bingbing Zhang*, Xiaodong Zhang, Ying Wang*, Kui Wu, and Ming-Hsien Lee
ACS Appl. Mater. Interfaces 2020, 12, 40, 45023–45035 (Oct 7 2020) (pdf)
A2BBi2(PO4)2(P2O7) (A = K, Rb, B = Pb, Cd): the Effect of Cation Sizes on Structural Evolution
Lu Qi, Zhaohui Chen*, Lu Li, Qun Jing*, Na Li, Zhongqi Jiang, Xiaoyu Dong*, Ming-Hsien Lee
Eur. J. Inorg. Chem. 2020, 4007–4014 (pub 01 September 2020/ Nov 15 2020) (pdf)
Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation
Xuerui Shi, Qun Jing*, Zhaohui Chen, Ming-Hsien Lee, Haiming Duan, and Hanqin Ding
Journal of Applied Physics 128, 113104 (2020) (Sep 21 2020) (pdf)
First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates
Bingbing Zhang*, Xiaodong Zhang, Jin Yu, Ying Wang, Kui Wu, and Ming-Hsien Lee
Chem. Mater. 2020, 32, 15, 6772–6779 (Aug 11 2020) (pdf)
Two Pyrophosphates with Large Birefringences and Second-Harmonic Responses as Ultraviolet Nonlinear Optical Materials
Xuefang Lu, Zhaohui Chen,* Xuerui Shi, Qun Jing,* and Ming-Hsien Lee
Angew.Chem. Int. Ed. 2020, 59,17648 –17656 (Sep 28 2020) (pdf)
Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates
Ping Wei, Wenqiang Chen, Qun Jing, Ming-Hsien Lee*, Zhaohui Chen*
Journal of Alloys and Compounds, Vol 827, p.153922 (25th June 2020) (pdf)
One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy
Ya Yang, Kui Wu*, Bingbing Zhang*, Xiaowen Wu, and Ming-Hsien Lee
INORGANIC CHEMISTRY, Vol 59 (4), p.2519 (Feb 17 2020) (pdf)
Infrared Nonlinear Optical Polymorphs α- and β-SrCu2SnS4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior
Ya Yang, Kui Wu*, Bingbing Zhang*, Xiaowen Wu, and Ming-Hsien Lee
CHEMISTRY OF MATERIALS, Vol 32 (3), p.1281 (Feb 11 2020) (pdf) (pdf) (pdf)
Tellurium-oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation
Pengyun Jin, Xuerui Shi, Xiuhua Cui*, Yi Jiang, Qun Jing, Ming-Hsien Lee, Mengqiu Long, Haibin Caod and Hanqin Ding*
RSC Advances, Vol 10 (7), p.4078 (Jan 23 2020) (pdf)
[NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties
Zhongqi Jiang, Wenqiang Chen, Qun Jing*, Ming-Hsien Lee, Zhaohui Chen
Inorganica Chimica Acta 499 (2020) 119198 (online 2019 10 08, pub Jan 2020) (pdf)
Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study
Tinghao Tong, Ming-Hsien Lee, Jun Zhang*
JOURNAL OF PHYSICAL CHEMISTRY C, Vol 123 (51), p.31167 (Dec 26 2019) (pdf)
Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A(I)GaS(2) to A(II)Ga(2)S(4)
Alimujiang Yalikun, Ming-Hsien Lee, Mamatrishat Mamat*
RSC ADVANCES, Vol 9(17),p.41861 (Dec 16, 2019) (pdf)
Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds
Shichao Cheng, Xueyan Zhang, Ming-Hsien Lee, Jun Zhang*
Journal of alloys and compounds , 2019, Vol.788, p.1021-1028 (Jun 5 2019) (pdf)
Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective
Zhang, Yibing; Chen, Jianhua*; Zhao, Cuihua; Li, Yuqiong; Cui, Weiyong; Chen, Ye; Lee, Ming-Hsien
Minerals. , 2019, Vol.9(6), p.329 (28th May 2019) (pdf)
Experimental and DFT insights of Zn-doping effects on the visible-light photocatalytic water splitting and dye decomposition over Zn-doped BiOBr photocatalysts
Junqiu Guo, Xin Liao, Ming-Hsien Lee, Geoff Hyett, Chung-Che Huang, Daniel W. Hewak,
Sakellaris Mailis, Wei Zhou, Zheng Jiang*
Applied Catalysis B: Environmental,
Volume 243, (April 2019), Pages 502-512 (pdf)
A New Cadmium-Based Pb2Cd3(PO4)(2)(P2O7) with Two Types of Isolated P-O Groups
Wenqiang Chen, Qun Jing, Qiaoqiao Zhang, Ming-Hsien Lee, Xuefang Lu, Ping Wei, Zhaohui Chen*
European journal of inorganic chemistry., 2019, (9), p.1273-1278 (March 7, 2019) (pdf)
Metal-cation substitutions induced the enhancement of second harmonic generation in A(8)BS(6) (A = Cu, and Ag; B = Si, Ge, and Sn)
Le Gao, Ming-Hsien Lee and Jun Zhang*
New journal of chemistry , 2019, Vol.43(9), p.3719-3724 (march 7, 2019)(pdf)
BaV2O6 center dot H2O: A nonlinear optical crystal with a large bandgap
Wenqiang Chena, Wenyao Zhang, Ming-Hsien Lee, Qun Jinga*, Xuefang Lua, Zhaohui Chen*
Optical materials , 2019, Vol.88, p.642-647 (Feb 2019) (pdf)
Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals
Guijie He, Ilmira Rozahun, Zhi Li, Jun Zhang, Ming-Hsien Lee*
Chemical Physics 518 (2019) 101-106 (1st Feb 2019) (pdf)
The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation
Qiaoqiao Zhang, Hahaer Mushahali, Haiming Duan, Ming-Hsien Lee, Qun Jing*
Optik, 179 (Feb 2019) 89–98 (pdf)
Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d10 metal chalcogenides
Jianian Cheng, Ming-Hsien Lee, Jun Zhang*
Journal of Alloys and Compounds, Volume 768, (5 November 2018), Pages 883-888 (pdf)
Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge
Xuefang Lu, Ronglan Wu, Qun Jing, Wenqiang Chen, Yunjing Shi, Xiaoyu Dong*, Ming-Hsien Lee, Zhaohui Chen*
Journal of Alloys and Compounds, Volume 764, (5 October 2018) Pages 170-176 (pdf)
ALiZnP(2)O(7) (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20](14-) Anionic Skeleton
Zhaohui Chen*, Yuan Fang, Wenyao Zhang, Wenqiang Chen, Xuefang Lu, Qun Jing*, and Ming-Hsien Lee
INORGANIC CHEMISTRY, vol 57, issue 17, page 10568-10575 (Sep 3, 2018) (pdf)
DFT plus U study on the electronic structures and optical properties of pyrite and marcasite
Yuqiong Li, Jianhua Chen*, Ye Chen, Cuihua Zhao, Ming-Hsien Lee, Tse-Hsing Lin
Computational Materials Science Volume 150, (July 2018), Pages 346-352 (pdf)
Insight into the evolution mechanism of carbon film and Eu valence in carbon coated BaMgAl10O17: Eu2+ phosphor annealed in air
Liang-Jun Yin, Wen-Jie Xie, Meng Wang, Wei Tian, Sheng-Hui Zhang, Ying-Lin Liang, Ming-Hsien Lee, Ming-zhen Liu, Xian Jian*, Long-Jiang Deng*
Ceramics International Volume 44, Issue 8, (1 June 2018), Pages 8898-8903 (pdf)
Luminescent properties and microstructure of SiC doped AlON: Eu2+ phosphors
Liang-Jun Yin*, Chao Cai, Hui Wang, Yu-Jie Zhao, Hao Van Bui, Xian Jian, Hui Tang, Xin Wang, Long-Jiang Deng, Xin Xu, Ming-Hsien Lee*
Journal of Alloys and Compounds, Volume 725, 25 November (2017), Pages 217-226 (pdf)
Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2 reduction
Xue-Ting Fan, Mei Jia, Ming-Hsien Lee, Jun Cheng*
Journal of Energy Chemistry 26, 724-729 (pdf)
Insight the Luminescence Properties of AlON: Eu, Mg Phosphor under VUV Excitation
Jian, X (Jian, Xian); Wang, H (Wang, Hui); Lee, MH (Lee, Ming-Hsien) ; Tian, W (Tian, Wei) ; Chen, GZ (Chen, Guo-Zhang) ; Chen, WQ (Chen, Wen-Qiao); Ji, WW (Ji, Wei-Wei) ; Xu, X (Xu, Xin) ; Yin, LJ* (Yin, Liang-Jun)
Materials, 10, 723 (2017) (pdf) (June 29 2017)
DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals_ Choice for Better Anion
Beenish Bashir, Bingbing Zhang, Ming-Hsien Lee, Shilie Pan,* and Zhihua Yang*
Inorganic Chemistry, 56, 5636 (2017) (pdf) (May 15 2017)
Molecular Construction Using (C3N3O3)3 - Anions: Analysis and
Prospect for Inorganic Metal Cyanurates Nonlinear Optical Materials
Fei Liang, Lei Kang, Xinyuan Zhang, Ming-Hsien Lee*, Zheshuai Lin*, and Yicheng Wu
Crystal Growth & Design , 17 (7), pp 4015–4020 (2017) (pdf) (June 1 2017)
First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal
Yanzhou Sun, Zhi Li, Ming-Hsien Lee*, Zhihua Yang, Shilie Pan, and Beysen Sadeh*
Journal of the Physical Society of Japan 86, 044401 (2017) (pdf) (APR 15 2017)
Intriguing luminescence properties of (Ba, Sr)3Si6O9N4: Eu2+
phosphors via modifying synthesis method and cation substitution
Liang-Jun Yin*, Wei-Wei Ji, Shi-Yu Liu, Wei-Dong He, Lin Zhao, Xin Xu,
Andrea Fabre, Benjamin Dierre, Ming-Hsien Lee, J. Ruud van Ommen,
Hubertus T. (Bert) Hintzen
Journal of Alloys and Compounds,Volume 682, 15 October 2016, Pages 481–488 (pdf)
DFT based theoretical study about the contributions of fluorine to NLO properties in borate fluoride crystals
Beenish Bashir, Bingbing Zhang, Bing-Hua Lei, Zhihua Yang*, Ming-Hsien Lee, and Shilie Pan*
Crystal Growth & Design, 16 (9), pp 5067–5073 (2016/08/09) (pdf) (EI) pdf pdf
Wavelength-dependent optical transition mechanisms for light-harvesting of perovskite MAPbI(3) solar cells using first-principles calculations
Chen, HA (Chen, Hsin-An); Lee, MH (Lee, Ming-Hsien); Chen, CW (Chen, Chun-Wei)
JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 23, page 5248-5254 (26 Apr 2016)(pdf)
Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals
Linping Li, Zhihua Yang, Bing-Hua Lei, Qingrong Kong, Ming-Hsein Lee, Bingbing Zhang, Shilie Pan and Jun Zhang*
Phys. Chem. Chem. Phys., 18, 6077-6084
(03 Feb 2016) pdf
Influence of N-anion-doping on the production and the photoluminescence properties of γ-Ca2SiO4:Ce3+ phosphors and the β to γ phase transformation
Weiwei Ji, Shifan Ye, Ming-Hsien Lee, Luyuan Hao, Xin Xu*,
Simeon Agathopoulos, Dewen Zheng, Chaohe Fangd and Yuanrui Huange
Journal of Materials Chemistry C, 4, 3313-3320 (Published on 11 March 2016) pdf
The mechanism for the nonlinear optical properties in La9Na3B8O27, La2Na3B3O9 and La2CaB10O19: ab initio studies
Jia Zhang, Lei Kang, Tse-Hsing Lin, Xingxing Jiang, Pifu Gong, Ming-Hsien Lee* and Zheshuai Lin*
Journal of Physics: Condensed Matter 27, 485501 (16th Nov 2015) pdf
Modification of the coordination environment of Eu 2+ in Sr 2 SiO 4 :Eu 2+ phosphors to achieve full color emission
Li-Cheng Ju, Xin Xu, Lu-Yuan Hao, Yue Lin, Ming-Hsien Lee
Journal of Materials Chemistry C, 3(7):1567-1575. (7th Jan 2015) pdf
Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na 3 VO 2 B 6 O 11
Xin Su, Zhihua Yang, Ming-Hsien Lee, Shilie Pan, Ying Wang, Xiaoyun Fan, Zhenjun Huang, Bingbing Zhang
Physical Chemistry Chemical Physics 01/2015; 17(7), 5338. pdf
Role of Oxygen Vacancy on the Photoluminescence of BaMgSiO4:Eu
Phosphors: Experimental and Theoretical Analysis
Weiwei Ji, Ming-Hsien Lee, Luyuan Hao, Xin Xu*, Simeon Agathopoulos, Dewen Zheng,
and Chaohe Fang
Inorganic Chemistry, 54, 1556-1562 (2015/02/02) pdf
Simulated pressure-induced blue-shift of phase-matching region and nonlinear optical mechanism for K3B6O10X (X=Cl, Br)
Bingbing Zhang, Ming-Hsien Lee, Zhihua Yang*, Qun Jing, Shilie Pan*, Min Zhang, Hongping Wu, Xin Su, and Cheng-Shun Li
Applied Physics Letters 106, 031906 (2015) pdf
Development of nonlinear optical materials promoted by density
functional theory simulations
Xingxing Jiang, Lei Kang, Siyang Luo, Pifu Gong,
Ming-Hsien Lee*, and Zheshuai Lin*
International Journal of Modern Physics B, Vol. 28, 1430018 (2014) pdf
Effects of intrinsic defects on electronic structure and optical properties of Ga-doped ZnO
Ming-Hsien Lee, Yen-Chun Peng, Hsuan-Chung Wu*
Journal of Alloys and Compounds 616, p.122–127 (2014) pdf (15th Dec. 2014, online 19th Jul 2014)
The Influence of Hydrogen Bonding on the Nonlinear Optical Properties of a Semiorganic Material NH4B[D-(+)-C4H4O5]2•H2O: A Theoretical Perspective
Chen Lei, Zhihua Yang*, Bingbing Zhang, Minghsien Lee , Qun Jing, Zhaohui Chen, Xuchu Huang, Ying Wang, Shilie Pan*, Muhammad Ramzan Saeed Ashraf Janjua,
Phys. Chem. Chem. Phys., 16(37):20089-96 (2014) pdf (pub. Aug 27)
Layered B-site cation ordering: A key factor in ferrimagnetism of Y2MnCrO6
Lin Hao, Lei Yang, Ming-Hsien Lee, Tseh-Hsing Lin, ZhongFeng Zhang, XiangNan Xie, Hong Zhu
Journal of Alloys and Compounds, 601, 14 - 18 (2014) pdf (pub. Jul 25)
First-principles materials applications and design of nonlinear optical crystals
Zheshuai Lin*, Xingxing Jiang, Lei Kang, Pifu Gong, Siyang Luo, Ming-Hsien Lee
Journal of Physics D Applied Physics, 47, 253001. (05/2014) pdf (pub.Jun 25)
p-(p, pi*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates LinMn-1B2n-1O4n-2 (M = Cs/Rb, n=3, 4, 6)
Bingbing Zhang, Zhihua Yang, Yun Yang, Ming-Hsien Lee, Shilie Pan, Qun Jin and Xin Su
Journal of Materials Chemistry C Vol. 2, Isssue 21, p.4133-4141 (2014) pdf
Contribution of cations to the photoluminescence properties of Eu-doped barium oxonitridosilicates phosphors
Jia-Ye Tang , Jing-Kun Gao , Jun-Hua Chen , Lu-Yuan Hao , Xin Xu , Ming-Hsien Lee
Computational Materials Science , Vol.79 (06), pp.478-484 (2013) pdf
Experimental and Theoretical Studies on the Linear and Nonlinear Optical Properties of Bi2ZnOB2O6
Xin Su, Ying Wang, Zhihua Yang, Xu-Chu Huang, Shilie Pan, Feng Li, and Ming-Hsien Lee
Journal of Physical Chemistry C, 117, 14149 (2013) pdf
Electronic band structures of Ge1-xSnx semiconductors: A first-principles density functional theory study
Ming-Hsien Lee, Po-Liang Liu, Yung-An Hong, Yen-Ting Chou, Jia-Yang Hong, and Yu-Jin Siao
Journal of Applied Physics 113, 063517 (2013) pdf
Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations
Zhihua Yang, Shilie Pan, Hongwei Yu, Ming-Hsien Lee
Journal of Solid State Chemistry, 198, 77–80 (2013) pdf
First-principle Studies on Enhanced Optical Stability of BaMgAl10O17:Eu2+ Phosphor by SiN Doping
Yi-fei Wang, Jing-kun Gao, Ming-Hsien Lee, Wei He, Xin Xu, Lu-yuan Hao, and Jun-hua Chen
Chinese Journal of Chemical Physics 25, 398 (2012) pdf
Europium location in the AlN: Eu green phosphor prepared by a gas-reduction-nitridation route
Liang-Jun Yin, Qiang-Qiang Zhu, Wei Yu, Lu-Yuan Hao, Xin Xu, Feng-Chun Hu, and Ming-Hsien Lee
Journal of Applied Physics 111, 053534 (2012) pdf
Dependence of the electrical properties of defective single-walled carbon nanotubes on the vacancy density
Y-P. Luo, L-G. Tien, C-H. Tsai, M-H. Lee, and F-Y. Li
Chinese Physics B 20, 0877303 (2011) pdf
Ab initio studies on the mechanism for linear and nonlinear optical effects in YAl3(BO3)4
Ran He, Z. S. Lin, M.-H. Lee, and C. T. Chen
Journal of Applied Physics 109, 103510 (2011) pdf
Influences of twist boundaries on optical effects: Ab initio studies of the deep ultraviolet nonlinear optical crystal KBe2BO3F2
Z. S. Lin, Lei Bai, Lijuan Liu, M. H. Lee, J. Xu, Xiaoyang Wang, and C. T. Chen
Journal of Applied Physics 109, 073721 (2011) pdf
Effect of vacancy defect on electrical properties of chiral single-walled carbon nanotube under external electrical field
Luo Yu-Pin, Tien Li-Gan, Tsai Chuen-Horng, Lee Ming-Hsien, Li Feng-Yin
Chinese Physics B 20, 017302 (2011) pdf
Eliminating ultraviolet optical absorption through Fe-impurity engineering: Ab initio study of the nonlinear optical crystal K2Al2B2O7
Z. S. Lin, L. F. Xu, Lijuan Liu, J. Xu, M. H. Lee, Z. Fang, and C. T. Chen
Physical Review B 82, 035124 (2010) pdf
Influencing range of vacancy defects in zigzag single-walled carbon nanotubes
Luo YP (Luo Yu-Pin), Tien LG (Tien Li-Gan), Lee MH (Lee Ming-Hsien), Li FY (Li Feng-Yin)
Chinese Physics B 19, 027102 (2010) pdf
First Principles Calculations of Linear and Second-Order Optical Responses
in Rhombohedrally Distorted Perovskite Ternary Halides, CsGeX3 (X = Cl, Br, and I)
Li-Chuan Tang, Yia-Chung Chang, Jung-Yau Huang, Ming-Hsien Lee, and Chen-Shiung Chang
Japanese Journal of Applied Physics 48 (2009) 112402 pdf
Characterization of Vacancy Defect Interaction on the Electric Properties of Zigzag Single-Walled Carbon Nanotubes
YP Luo,
LG Tien,
CH Tsai,
MH Lee,
FY Li
Journal of the Physical Society of Japan 78 (2009) 094715 pdf
First-principles analysis of optical absorption edge in pure
and fluorine-doped SiO2 glass
Tomoyuki Tamura, Shoji Ishibashi, Shingo Tanaka,
Masanori Kohyama, Ming-Hsien Lee
Computational Materials Science 44, 61–66 (2008) pdf
Au on (111) and (110) surfaces of CeO2: A density-functional theory study
Ying Chen, Peijun Hu, Ming-Hsien Lee, Haifeng Wang
Surface Science vol. 602, 1736-1741 (2008) pdf
Influence of vacancy defect density on electrical properties of armchair single wall carbon nanotube
Li-Gan Tien, Chuen-Horng Tsai, Feng-Yin Li, Ming-Hsien Lee
Diamond & Related Materials 17, 563–566 (2008) pdf
First-principles analysis of the optical properties of structural disorder in SiO2 glass
Tomoyuki Tamura, Shoji Ishibashi, Shingo Tanaka, Masanori Kohyama, Ming-Hsien Lee
Physical Review B 77, 085207 (2008) pdf
Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
M.F. Luo, G.R. Hu and M.H. Lee
Surface Science, Vol 601, 1461-1466 (2007) pdf
Electro-optical modulation for a boron-nitride nanotube probed by first-principles calculations
C.W.Chen, M.H.Lee, Y.T. Lin
Applied Physics Letters , Vol.89, 223105 (2006) pdf
Band-gap modification of defective carbon nanotubes under a transverse electric field
Li-Gan Tien, Chuen-Horng Tsai, Feng-Yin Li, Ming-Hsien Lee
Physical Review B 72, 245417 (2005) pdf
New infrared nonlinear optical crystal CsGeBr3 : Synthesis, structure and powder second-harmonic generation properties
L. C. Tang, J. Y. Huang, C. S. Chang, Ming-hsien Lee, L. Q. Liu
Journal of Physics Condensed Matter, v.17, pp. 7275-7286 (2005) pdf
The mechanism of linear and nonlinear optical effects in fluoride crystals
Y. Tong, X. Y. Meng, Z. Z. Wang, C. T. Chen, Ming-Hsien Lee
Journal of Applied Physics, v.98, 033504 (2005) pdf
Ab initio study of the hygroscopic properties of borate crystals
Zheshuai Lin, L. F. Xu, R. K. Li, Zhizhong Wang, Chuangtian Chen, Ming-Hsien Lee, E. G. Wang, and Ding-sheng Wang
PHYSICAL REVIEW B 70, 233104 (2004)
pdf
Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials
Ming-Hsien Lee, Chou-Hsun Yang, and Jeng-Huei Jan
PHYSICAL REVIEW B 70, 235110 (2004) pdf
The prospect of beryllium–oxygen group to search for new
nonlinear optical crystals
Zheshuai Lin, Zhizhong Wang, Chuangtian Chen a, I-Pin Wu, Ming-Hsien Lee
Chemical Physics Letters 399 (2004) 125–129 pdf
Band gap modification of single-walled
carbon nanotube and boron nitride
nanotube under a transverse electric field
Chun-Wei Chen1, Ming-Hsien Lee2 and S J Clark3
Nanotechnology 15 (2004) 1837–1843 pdf
Structural and electronic properties of wide band gap silicon carbon
nitride materials—a first-principles study
C.W. Chen, M.-H. Lee , L.C. Chen , K.H. Chen
Diamond and Related Materials 13 (2004) 1158–1165 pdf
Gas molecule effects on field emission properties of single-walled carbon
nanotube
Chun-Wei Chen, Ming-Hsien Lee , S.J. Clark
Diamond and Related Materials 13 (2004) 1306–1313 pdf
Mechanism of linear and nonlinear optical effects of chalcopyrite AgGaX2 (X
= S, Se, and Te) crystals
Lei Bai, Zheshuai Lin, Zhizhong Wang, and Chuangtian Chen, Ming-Hsien Lee
JOURNAL OF CHEMICAL PHYSICS 120, 8772 (2004) pdf
Field penetration induced charge redistribution effects on the field emission
properties of carbon nanotubes—a first-principle study
Chun-Wei Chen, Ming-Hsien Lee, S.J. Clark
Applied Surface Science 228 (2004) 143–150 pdf
Dependence of workfunction on the geometries of single-walled carbon nanotubes
Chun-Wei Chen and Ming-Hsien Lee
Nanotechnology 15 (2004) 480–484 pdf
Insight into association reactions on metal surfaces: Density-functional theory
studies of hydrogenation reactions on Rh(111)
Zhi-Pan Liu and P. Hu, Ming-Hsien Lee
JOURNAL OF CHEMICAL PHYSICS VOLUME 119, 6282 (2003) pdf
Cation substitution effects on structural, electronic and optical properties
of nonlinear optical AgGa(SxSe1-x)2 crystals
L C Tang, MH Lee, C HYang, JY Huang and C S Chang
J. Phys.: Condens. Matter 15 (2003) 6043–6055 pdf
Resolution of an Ancient Surface Science Anomaly:Work Function Change Induced
by N Adsorption on W(100)
A. Michaelides, P. Hu, M.-H. Lee, A. Alavi, and D. A. King
PHYSICAL REVI EW LETT ERS 90, 246103 (2003) pdf
Mechanism for linear and nonlinear optical effects in crystals
of the Sr2Be2B2O7 family
Zheshuai Lin, Zhizhong Wang, and Chuangtian Chena, Shyong K. Chen and Ming-Hsien Lee
JOURNAL OF APPLIED PHYSICS 93, 9717 (2003) pdf
Density-Functional-Theory Calculation of Semiconducting Carbon
Nanotubes under an External Electric Field
Li-Gan Tiena, Tsong-Ming Liawb, Feng-Yin Li,
Sheng-Hsien Lind, Ming-Hsien Lee and Stewart Clark
Journal of the Chinese Chemical Society 50, 627-629 (2003) pdf
Mechanism of linear and nonlinear optical effects of KDP and urea crystals
Zheshuai Lin, Zhizhong Wang, and Chungtian Chen, Ming-Hsien Lee
JOURNAL OF CHEMICAL PHYSICS VOLUME 118, 2349 (2003) pdf
Mechanism for linear and nonlinear optical effects
in KBe2BO3F2 (KBBF) crystal
Zheshuai Lin, ZhizhongWang, Chuangtian Chen,
ShyongK. Chen, Ming-Hsien Lee
Chemical Physics Letters 367 (2003) 523–527 pdf
Ab initio calculations of dimensional and adsorbate effects on the workfunction
of single-walled carbon nanotube
Chun-Wei Chen, Ming-Hsien Lee
Diamond and Related Materials 12 (2003) 565–571 pdf
Mechanism for linear and nonlinear optical effects in SrBe3O4 crystal
Zheshuai Lin, Zhizhong Wang, Huatong Yang, and Chuangtian Chen, Ming-Hsien Lee
JOURNAL OF CHEMICAL PHYSICS 117, 2809 (2002) pdf
Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate
(BiB3O6) crystal
Zheshuai Lin, Zhizhong Wang and Chuangtian Chen, Ming-Hsie Lee
JOURNAL OF APPLIED PHYSICS 90, 5585 (2001) pdf
A density functional theory study of carbon monoxide oxidation on the Cu3Pt(111)
alloy surface: Comparison with the reactions on Pt(111) and Cu(111)
C. J. Zhang, R. J. Baxter, and P. Hu, A. Alavi, M.-H. Lee
JOURNAL OF CHEMICAL PHYSICS 115, 5272 (2001) pdf
Ab initio study of the structural and optical properties
of orthorhombic ternary nitride crystals
Jung Y Huang, L-C Tang and M H Lee
J. Phys.: Condens. Matter 13 (2001) 10417–10431 pdf
Structural Properties of Lanthanide and Actinide Compounds within
the Plane Wave Pseudopotential Approach
Chris J. Pickard and Bjorn Winkler, Roger K. Chen and M. C. Payne, M. H. Lee and J. S. Lin, J. A. White and V. Milman, David Vanderbilt
PHYSICAL REVIEW LETTERS 85, 5122 (2000) pdf
Structural relaxation and longitudinal dipole moment of SrTiO3(001)(1x1) surfaces
C. Cheng, K. Kunc, and M. H. Lee
PHYSICAL REVIEW B 62, 10409 (2000) pdf
To tal En ergy Calculations for Silane Dissociative Chemisorption onto
Si(100) and Si(111) Surfaces
Jyh-Shing Lin, Yu-Tzu Kuo,
Ji-Cheng Chen and Ming-Hsien Lee
Journal of the Chinese Chemical Society (2000) 47, 887-894 pdf
Mechanism for linear and nonlinear optical effects in LiB3O5, CsB3O5, and CsLiB6O10 crystals
Zheshuai Lin, Jiao Lin, Zhizhong Wang, and Chuangtian Chen, Ming-Hsien Lee
PHYSICAL REVIEW B 62, 1757 (2000) pdf
Density functional study of structural and electronic properties of
silane adsorbed Si(100) surface
J.S. Lin, Y.T. Kuo, M.-H. Lee, K.-H. Lee, J.C. Chen
Journal of Molecular Structure (Theochem) 496 (2000) 163–173 pdf
A density functional theory study on the interaction between
chemisorbed CO and S on Rh(111)
C.J. Zhang, P. Hu, M.-H. Lee
Surface Science 432 (1999) 305–315 pdf
Mechanism for linear and nonlinear optical effects in b-BaB2O4
crystals
Jiao Lin, Ming-Hsien Lee, Zhi-Ping Liu and Chuangtian Chen, Chris J. Pickard
PHYSICAL REVIEW B 60, 13380 (1999) pdf
Pressure-induced change of the stereochemical activity of a lone electron pair
Bjoern Winkler, Victor Milman, Ming-Hsien Lee
JOURNAL OF CHEMICAL PHYSICS 108, 5506 (1998) pdf
Ab initio diffusional potential energy surface for CO chemisorption on Pd{110}
at high coverage: Coupled translation and rotation
P. Hu, D. A. King, S. Crampin, M.-H. Lee, and M. C. Payne
J. Chem. Phys. 107, 8103, (1997) pdf
Distribution of tetrahedral and octahedral A1 sites in gamma
alumina
M.-H. Lee, Chi-Feng Cheng , Volker Heine, Jacek Klinowski
Chemical Physics Letters 265 (1997) 673-676 pdf
The GaAs(001)-(2x4) Surface: Structure, Chemistry, and Adsorbates
C. M. Goringe, L. J. Clark, M. H. Lee, M. C. Payne, I. Stich, J. A. White,
M. J. Gillan, and A. P. Sutton
J. Phys. Chem. B (1997), 101, 1498-1509 pdf
Site symmetry dependence of repulsive interactions between chemisorbed
oxygen atoms on Pt{100}-(1x1)
Q. Ge, P. Hu, and D. A. King, M.-H. Lee, J. A. White, and M. C. Payne
J. Chem. Phys. 106 (3), 1210 (1997) pdf
First-principles study of a tilt grain boundary in rutile
I. Dawson and P. D. Bristowe, M.-H. Lee, M. C. Payne, M. D. Segall, and J. A. White
PHYSICAL REVIEW B 54, 13727 (1996) pdf
Understanding the catalytic behavior of zeolites : A first-principles study of the adsorption of methanol
Shan, R. ; Payne, M. C. ; Lee, M. H. ; Gale, J. D.
Science Vol.271, No.5254, 1395 (1996) pdf
On the Accuracy of the Total Energy Pseudopotential Scheme Applied to Small Molecules
V. Milman, M.-H. Lee
J. Phys. Chem. (1996), 100, 6093-6096 pdf
An ab initio approach to determining the parameters of the model Hamiltonian
H
Rouli Fu, M H Lee and M C Payne
J. Phys.: Condens. Matter 8 (1996) 2539–2548 pdf
Orbital mixing in CO chemisorption on transition metal surfaces
P. Hu, D.A. King, M.-H. Lee, M.C. Payne
Chemical Physics Letters 246 (1995) 73-78 pdf
Pressure-induced polymorphism in CuCl: An ab initio study
H-C. Hsueh; J. R. Maclean; G. Y. Guo; Lee, Ming-Hsien; S. J. Clark; G. J. Ackland;
J. Crain
Physical review. B, condensed matter v.51 n.18, 12216 (1995) pdf
Ab initio total-energy pseudopotential calculations for polymorphic B2O3 crystals
Akira Takada, C. R. A. Catlow and J. S. Lin, G. D. Price, M. H. Lee, V. Milman,
and M. C. Payne
Phys. Rev. B 51, 1447–1455 (1995) pdf
Ab Initio Total Energy Study of Brucite, Diaspore and Hypothetical Hydrous
Wadsleyite,
B. Winkler, V. Milman, B. Hennion, M. C. Payne, M. H. Lee, J. S. Lin
Phys. Chem. Min. 22, 461-467 (1995) pdf
Water chemisorption and reconstruction of the MgO surface
K. Refson, R. A. Wogelius, and D. G. Fraser, M. C. Payne, M. H. Lee, and V.
Milman
Phys. Rev. B 52, 10823–10826 (1995) pdf
Large-scale ab initio study of the binding and diffusion of a Ge adatom on
the Si(100) surface
V. Milman, D. E. Jesson, and S. J. Pennycook, M. C. Payne, M. H. Lee, and I.
Stich
Phys. Rev. B 50, 2663–2666 (1994) pdf
Ground-state properties of CoSi2 determined by a total-energy pseudopotential
method
V. Milman, M. H. Lee and M. C. Payne
Phys. Rev. B 49, 16300–16308 (1994) pdf
Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali
ions in silicon
V. Milman, M. C. Payne, V. Heine, R. J. Needs, J. S. Lin, and M. H. Lee
Phys. Rev. Lett. 70, 2928–2931 (1993) pdf
journal : conference issue
The understanding of nonlinear optical effect for narrow band and wide band gap crystals
Chuangtian Chen, Jiao Lin, Ming-Hsien Lee
Lasers and Electro-Optics, 1999. CLEO/Pacific Rim '99. The Pacific Rim Conference on
http://ieeexplore.ieee.org/xpl/articleDetails.jsp?arnumber=811427
The understanding of the linear and nonlinear optical effects in the borate series crystals
Chuangtian Chen; Jiao Lin; Ming-Hsien Lee
Quantum Electronics and Laser Science Conference, 1999. QELS '99. Technical Digest. Summaries of Papers Presented at the
http://ieeexplore.ieee.org/xpl/articleDetails.jsp?arnumber=807088
(DOI： 10.1109/QELS.1999.807088)