| 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
|
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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
|
|
2021-12-23 |
| 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
|
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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
|
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2014-10-22 |
| 085 / 1 |
Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1)
|
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2014-10-27 |
| 086 / 1 |
Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation
|
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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)
|
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2014-11-03 |
| 092 / 2 |
Mechanism of linear and nonlinear optical effects of chalcopyrite AgGaX2 (X=S, Se, and Te) crystals
|
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2014-11-03 |
| 091 / 1 |
Mechanism for linear and nonlinear optical effects in SrBe3O4 crystal
|
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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)
|
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2014-10-27 |
| 090 / 1 |
Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate (BiB3O6) crystal
|
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2014-10-20 |
| 091 / 2 |
Mechanism for linear and nonlinear optical effects in crystals of the Sr2Be2B2O7 family
|
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2014-10-20 |
| 089 / 2 |
Calculations for the linear and nonlinear optical coefficients of NaNO2 crystal
|
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2024-01-15 |
| 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
|
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2017-01-06 |
| 091 / 1 |
Mechanism of linear and non-linear optical effects in KBe2BO3F2 (KBBF) Crystal
|
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2010-08-26 |
| 075 / 1 |
半透光狹縫的繞射研究
|
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2010-06-16 |
| 093 / 1 |
The prospect of beryllium–oxygen group to search for new nonlinear optical crystals
|
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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
|
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2010-06-16 |
| 095 / 2 |
Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
|
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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
|
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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
|
|
2021-12-23 |
| 096 / 2 |
Au on (111) and (110) surfaces of CeO2: A density-functional theory study
|
|
2014-07-29 |
| 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
|
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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
|
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2015-03-25 |
| 083 / 1 |
Ab-Initio Total-Energy Pseudopotential Calculations For Polymorphic B2O3 Crystals
|
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2014-11-26 |
| 098 / 2 |
Eliminating ultraviolet optical absorption through Fe-impurity engineering: Ab initio study of the nonlinear optical crystal K2Al2B2O7
|
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2015-01-22 |
| 089 / 1 |
Structural relaxation and longitudinal dipole moment of SrTiO3(001)(1×1) surfaces
|
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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
|
|
2021-07-28 |
| 108 / 1 |
Tellurium-oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation
|
#04.優質教育 #09.產業創新與基礎設施
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2021-07-27 |
| 108 / 2 |
Infrared Nonlinear Optical Polymorphs α- and β-SrCu2SnS4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior
|
#04.優質教育 #09.產業創新與基礎設施
|
2021-07-27 |
| 108 / 2 |
One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy
|
|
2021-07-27 |
| 108 / 2 |
Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates
|
|
2021-07-29 |
| 109 / 1 |
First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates
|
|
2021-07-27 |
| 109 / 1 |
Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation
|
|
2021-07-27 |
| 109 / 1 |
Two Pyrophosphates with Large Birefringences and Second-Harmonic Responses as Ultraviolet Nonlinear Optical Materials
|
|
2021-07-27 |
| 109 / 1 |
A2BBi2(PO4)2(P2O7) (A = K, Rb, B = Pb, Cd): the Effect of Cation Sizes on Structural Evolution
|
|
2021-07-27 |
| 109 / 1 |
Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification
|
|
2021-07-27 |
| 109 / 1 |
A3BBi(P2O7)2 (A = Rb, Cs; B = Pb, Ba): Isovalent Cation Substitution to Sustain Large Second-Harmonic Generation Responses
|
|
2021-07-27 |
| 109 / 1 |
Synthesis of G-La2Si2O7:Eu2+ phosphors by addition of AlF3: Experimental and theoretical analysis
|
|
2021-08-02 |
| 109 / 2 |
Photoelectric properties of Sr2MgSi2O7: Eu2+ phosphors produced by co-precipitation method
|
|
2022-07-28 |
| 109 / 1 |
From silicates to oxonitridosilicates: improving optical anisotropy for phase-matching as ultraviolet nonlinear optical materials
|
|
2021-07-29 |
| 109 / 2 |
K8Cd21Pb7(P2O7)16 and KCd2P3O10: Two new phosphates featuring special structure configurations
|
|
2022-07-28 |
| 109 / 2 |
Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation
|
|
2022-07-28 |
| 110 / 1 |
Distinctive modulation of optical anisotropy by halogens in alpha/beta-Cd-P-X (X = Cl, Br, and I)
|
|
2022-07-28 |
| 110 / 1 |
Excitonic effect in black phosphorus oxides
|
|
2022-07-28 |
| 110 / 2 |
A Theoretical Perspective to Study the Optical Properties of Tetrafluoroborates
|
|
2023-07-24 |
| 110 / 2 |
First-Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides
|
|
2023-07-24 |
| 110 / 2 |
First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate
|
|
2023-07-24 |
| 110 / 2 |
Finding the First Squarates Nonlinear OpticalCrystal NaHC4O4 center dot H2O with Strong SecondHarmonic Generation and Giant Birefringence
|
|
2023-07-24 |
| 110 / 2 |
Two Metal Phosphate Nonlinear Optical Materials Simultaneously Exhibiting Ultraviolet Transparence and a Large Birefringence
|
|
2023-07-24 |
| 111 / 1 |
Bridging oxygen atoms in trigonal prism units driven strong second-harmonic-generation efficiency in Sr3Ge2O4Te3
|
|
2023-07-24 |
| 111 / 1 |
Enhanced solar-driven hydrogen evolution over ultrathin g-C3N4/ReSe2 heterojunction-like nanosheets with surface selenium vacancies
|
|
2023-07-24 |
| 111 / 1 |
Growth, Structure, and Optical Properties of a Nonlinear Optical Niobium Borate Crystal CsNbOB2O5 with Distorted NbO5 Square Pyramids
|
|
2023-07-24 |
| 110 / 1 |
A first-principle investigate about the different response of birefringence and SHG from AB(3)O(6) (A = Bi, Sb) compounds
|
|
2023-07-24 |
| 110 / 2 |
Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)
|
|
2023-07-24 |
| 111 / 2 |
Li3B8O13X (X = Cl and Br): Two New Noncentrosymmetric Crystals with Large Birefringence Induced by BO3 Units
|
|
2024-07-10 |
| 111 / 2 |
The induced polarization enhanced birefringence in AlPS4 family: A first-principles investigation
|
|
2024-07-10 |
| 111 / 2 |
Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor
|
|
2024-08-01 |
| 112 / 1 |
N-Doping Induced Lattice Expansion of 1D Template Confined Ultrathin MoS2 Sheets to Significantly Enhance Lithium Polysulfides Redox Kinetics for Li–S Battery
|
|
2024-08-01 |
| 112 / 1 |
ACd4Ga5Te12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission
|
|
2024-07-10 |
| 112 / 1 |
Cobalt-Doping Induced Formation of Five-Coordinated Nickel Selenide for Enhanced Ethanol Assisted Overall Water Splitting
|
|
2024-08-19 |
| 112 / 1 |
Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures
|
|
2024-07-10 |
| 112 / 1 |
Positive and Negative Contribution from Lead–Oxygen Groups and Halogen Atoms to Birefringence: A First Principles Investigation
|
|
2024-07-10 |
| 111 / 2 |
Two non-centrosymmetric mixed alkali metal and alkaline earth metal scandium borate nonlinear optical materials with short ultraviolet cutoff edges
|
|
2024-08-05 |
| 111 / 2 |
Two non-centrosymmetric mixed alkali metal and alkaline earth metal scandium borate nonlinear optical materials with short ultraviolet cutoff edges
|
|
2024-08-01 |
| 111 / 1 |
Structure and Characterization of K2Na3B2P3O13, a New Nonlinear Optical Borophosphate with One-Dimensional Chain Structure and Short Ultraviolet Cutoff Edge
|
|
2024-07-10 |