期刊論文

學年期 標題 更新時間
091 / 2 Density-Functional-Theory Calculation of Semiconducting Carbon Nanotubes under an External Electric Field 2017/01/04
095 / 1 Electro-optical modulation for a boron nitride nanotube probed by first-principles calculations 2014/10/01
092 / 2 Dependence of workfunction on the geometries of single-walled carbon nanotubes 2014/07/29
093 / 1 Band gap modification of single-walled carbon nanotube and boron nitride nanotube under a transverse electric field 2014/07/29
090 / 1 Ab initio study of the structural and optical properties of orthorhombic ternary nitride crystals 2010/06/16
092 / 1 Cation substitution effects on structural, electronic and optical properties of nonlinear optical AgGa(SxSe1-x)2 crystals 2010/06/16
084 / 2 An ab initio approach to determining the parameters of the model Hamiltonian ˆH 2010/06/16
094 / 1 New infrared nonlinear optical crystal CsGeBr3 : Synthesis, structure and powder second-harmonic generation properties 2017/01/12
084 / 2 On the accuracy of the total energy pseudopotential scheme applied to small molecules 2017/03/08
085 / 2 The GaAs(001)-(2x4) surface : structure, chemistry, and adsorbates 2010/06/16
094 / 1 The mechanism of linear and nonlinear optical effects in fluoride crystals 2014/10/22
085 / 1 Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1) 2014/10/27
086 / 1 Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation 2014/10/27
086 / 2 Pressure-induced change of the stereochemical activity of lone electron pair 2014/11/03
091 / 2 Mechanism of linear and non-linear optical effects in KDP and urea crystals 2014/10/27
092 / 1 Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111) 2014/11/03
092 / 2 Mechanism of linear and nonlinear optical effects of chalcopyrite AgGaX2 (X=S, Se, and Te) crystals 2014/11/03
091 / 1 Mechanism for linear and nonlinear optical effects in SrBe3O4 crystal 2014/10/27
090 / 1 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) 2014/10/27
090 / 1 Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate (BiB3O6) crystal 2014/10/20
091 / 2 Mechanism for linear and nonlinear optical effects in crystals of the Sr2Be2B2O7 family 2014/10/20
089 / 2 Calculations for the linear and nonlinear optical coefficients of NaNO2 crystal 2018/04/09
084 / 1 Orbital mixing in CO chemisorption on transition metal surfaces 2017/03/08
085 / 2 Distribution of tetrahedral and octahedral A1 sites in gamma alumina 2017/01/06
091 / 1 Mechanism of linear and non-linear optical effects in KBe2BO3F2 (KBBF) Crystal 2010/08/26
075 / 1 半透光狹縫的繞射研究 2010/06/16
093 / 1 The prospect of beryllium–oxygen group to search for new nonlinear optical crystals 2017/05/03
087 / 2 A density functional theory study on the interaction between chemisorbed CO and S on Rh(111) 2018/04/09
084 / 2 Understanding the ctalytic behavior of zeolites : A first-principles study of the adsorption of methanol 2010/06/16
095 / 2 Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations 2014/07/29
096 / 2 Au on (1 1 1) and (1 1 0) surfaces of CeO2: A density-functional theory study 2014/06/25
092 / 2 Field penetration induced charge redistribution effects on the field emission properties of carbon nanotubes : a first-principle study 2014/07/29
091 / 2 Ab initio calculations of dimensional and adsorbate effects on the workfunction of single-walled carbon nanotube 2014/07/29
093 / 1 Structural and electronic properties of wide band gap silicon carbon nitride materials : a first-principles study 2014/07/29
092 / 2 Gas molecule effects on field emission properties of single-walled carbon nanotube 2014/07/29
096 / 2 Influence of vacancy defect density on electrical properties of armchair single wall carbon nanotube 2014/07/30
097 / 1 First-principles analysis of optical absorption edge in pure and fluorine-doped SiO2 glass 2017/01/11
083 / 1 Ab initio total energy study of brucite, diaspore and hypothetical hydrous wadsleyite 2016/12/16
098 / 1 First Principles Calculations of Linear and Second-Order Optical Responses in Rhombohedrally Distorted Perovskite Ternary Halides, CsGeX3 (X = Cl, Br, and I) 2013/07/22
084 / 2 An ab initio approach to determining the parameters of the model hamiltonian H 2018/04/16
096 / 2 Au on (111) and (110) surfaces of CeO2: A density-functional theory study 2014/07/29
092 / 1 Cation substitution effects on structural, electronic and optical properties of nonlinear optical AgGa(SxSe1-x)2 crystals, 2011/10/24
098 / 2 Influencing range of vacancy defects in zigzag single-walled carbon nanotubes 2015/01/23
099 / 1 Ab initio studies on the mechanism for linear and nonlinear optical effects in YAl3(BO3)4 2014/10/27
100 / 1 Europium location in the AlN: Eu green phosphor prepared by a gas-reduction-nitridation route 2014/10/27
098 / 1 Characterization of Vacancy Defect Interaction on the Electric Properties of Zigzag Single-Walled Carbon Nanotubes 2013/07/22
095 / 1 Electro-optical modulation for a boron nitride nanotube probed by first-principles calculations 2014/10/08
093 / 1 Ab initio study of the hygroscopic properties of borate crystals 2015/03/25
094 / 1 Band-gap modification of defective carbon nanotubes under a transverse electric field 2015/03/25
096 / 2 First-principles analysis of the optical properties of structural disorder in SiO2 glass 2015/03/25
083 / 1 Ab-Initio Total-Energy Pseudopotential Calculations For Polymorphic B2O3 Crystals 2014/11/26
098 / 2 Eliminating ultraviolet optical absorption through Fe-impurity engineering: Ab initio study of the nonlinear optical crystal K2Al2B2O7 2015/01/22
089 / 1 Structural relaxation and longitudinal dipole moment of SrTiO3(001)(1×1) surfaces 2015/03/25
088 / 2 Mechanism for linear and nonlinear optical effects in LiB3O5, CsB3O5, and CsLiB6O10 crystals 2015/03/25
088 / 1 Mechanism for linear and nonlinear optical effects in β−BaB2O4 crystals 2015/03/25
091 / 2 Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on W{100} 2014/11/05
085 / 1 First-principles study of a tilt grain-boundary in rutile 2014/11/26
089 / 1 Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach 2014/11/12
101 / 2 Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study 2014/10/27
102 / 2 Layered B-site cation ordering: A key factor in ferrimagnetism of Y2MnCrO6 2015/12/03
103 / 1 Effects of intrinsic defects on electronic structure and optical properties of Ga-doped ZnO 2017/10/30
101 / 1 First-principle Studies on Enhanced Optical Stability of BaMgAl10O17:Eu2+ Phosphor by SiN Doping 2015/03/06
102 / 2 p–(p,π*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates LinMn−1B2n−1O4n−2 (M = Cs/Rb, n = 3, 4, 6) 2017/10/30
102 / 2 First-principles materials applications and design of nonlinear optical crystals 2015/12/02
093 / 1 Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials 2015/03/25
104 / 1 The mechanism for the nonlinear optical properties in La9Na3B8O27, La2Na3B3O9 and La2CaB10O19: ab initio studies 2016/09/23
104 / 2 Influence of N-anion-doping on the production and the photoluminescence properties of γ-Ca2SiO4:Ce3+ phosphors and the β → γ phase transformation 2016/09/23
104 / 2 Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals 2016/09/23
104 / 2 Wavelength-dependent optical transition mechanisms for light-harvesting of perovskite MAPbI3 solar cells using first-principles calculations 2016/09/23
105 / 1 Intriguing luminescence properties of (Ba, Sr)3Si6O9N4: Eu2+ phosphors via modifying synthesis method and cation substitution 2016/09/23
105 / 1 DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals 2017/09/25
105 / 2 Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2 reduction 2018/10/15
106 / 1 Luminescent properties and microstructure of SiC doped AlON: Eu2+ phosphors 2018/09/26
105 / 2 Insight the Luminescence Properties of AlON: Eu, Mg Phosphor under VUV Excitation 2018/04/13
105 / 2 Molecular Construction Using (C3N3O3)3 - Anions: Analysis and Prospect for Inorganic Metal Cyanurates Nonlinear Optical Materials 2017/09/25
105 / 2 First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal 2017/09/25
105 / 2 DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals:Choice for Better Anion 2018/10/15
106 / 2 Insight into the evolution mechanism of carbon film and Eu valence in carbon coated BaMgAl10O17: Eu2+ phosphor annealed in air 2018/10/15
106 / 2 DFT plus U study on the electronic structures and optical properties of pyrite and marcasite 2018/11/14
107 / 1 Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d(10) metal chalcogenides 2019/09/23
107 / 1 ALiZnP(2)O(7) (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20](14-) Anionic Skeleton 2018/11/14
107 / 1 Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge 2019/09/23
107 / 2 The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation 2019/09/23
107 / 2 Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V-2 type nonlinear optical crystals 2019/09/23
107 / 1 Metal-cation substitutions induced the enhancement of second harmonic generation in A(8)BS(6) (A = Cu, and Ag; B = Si, Ge, and Sn) 2019/09/23
107 / 2 BaV2O6‧H2O: A nonlinear optical crystal with a large bandgap 2019/10/09
107 / 1 A New Cadmium-Based Pb2Cd3(PO4)(2)(P2O7) with Two Types of Isolated P-O Groups 2019/10/02
107 / 2 Experimental and DFT insights of the Zn-doping effects on the visible-light photocatalytic water splitting and dye decomposition over Zn-doped BiOBr photocatalysts 2019/10/09
107 / 2 Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds 2019/09/23
107 / 2 Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective 2019/09/23
108 / 1 Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A(I)GaS(2) to A(II)Ga(2)S(4) 2020/05/29
108 / 1 Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study 2020/05/29
108 / 1 [NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties 2020/05/29
108 / 1 Tellurium-oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation 2020/05/29
108 / 2 Infrared Nonlinear Optical Polymorphs α- and β-SrCu2SnS4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior 2020/05/29
108 / 2 One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy 2020/05/29
108 / 2 Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates 2020/05/29