论文题录List of Papers


8th-ICMS&I 大会论文通告


2016年9月10日前e-mail方式投稿至:lunwen@neotrident.com
注:论文一经录用,会议组委会在2016年9月10日前签发 “论文摘要录用回复单”。

  一、生命科学论文集题录(按题目顺序排序)   

序号

生命科学文章题目

1

1,3,4-Oxadiazole derivatives as potential antitumor agents: discovery, optimization and biological activity valuation

2

4,5-Dihydropyrazole derivatives containing oxygen-bearing heterocycles as potential telomerase inhibitors with anticancer activity

3

A fully human monoclonal antibody with novel binding epitope and excellent neutralizing activity to multiple human IFN-a subtypes: A candidate therapy for systemic lupus erythematosus Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints

4

A novel anti-TNF scFv constructed with human antibody frameworks and antagonistic peptides

5

A rational design for improving the trypsin resistance ofaflatoxin-detoxifizyme (ADTZ) based on molecular structureevaluation

6

Allosteric transitions of ATP-binding cassette transporter MsbA studied by the adaptive anisotropic network model

7

Analysis of screening and bioinformatics of antithrombotic peptides in casein molecules from bovine milk

8

Binding Mode of Activators and Human Uncoupling Protein 1: A Combined Ligand- and Receptor-based Approach

9

BioSynther: a customized biosynthetic potential explorer

10

Combined Molecular Docking, 3D-QSAR, and Pharmacophore Model: Design of Novel Tubulin Polymerization Inhibitors by Binding to Colchicinebinding Site

11

Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families

12

Comparison and discovery of potential noncovalent CD38 inhibitors by virtual screening strategy based on natural substrates and known inhibitors

13

Computational Analysis of the Binding Specificities of PH Domains

14

Computational investigation on inhibition mechanism of BRAFV600E by Vemurafenib (PLX4032) and its analogue PLX4720

15

Computational studies of the binding mechanisms of fullerenes to human serum albumin

16

Design of a Highly Stable Disulfide-Deleted Mutant of Analgesic Cyclic α-Conotoxin Vc1.1

17

Design, synthesis and activity evaluation of novel peptide fusion inhibitors targeting HIV-1 gp41

18

Design, synthesis and biological evaluation of (1,3-diphenyl-1H-pyrazol-4-yl) methyl benzoate derivatives as potential BRAFV600E inhibitors

19

Design, Synthesis and Evaluation of Benzenesulfonamide-substituted 1,5-Diarylpyrazoles containing Phenylacetohydrazide Derivatives as COX-1/COX-2 Agents Against Solid Tumors

20

Design, synthesis, and antibacterial evaluation of new Schiff’s base derivatives bearing nitroimidazole and pyrazole nuclei as potent E. coli FabH inhibitors

21

Design, synthesis, evaluation and 3D-QSAR analysis of benzosulfonamide benzenesulfonates as potent and selective inhibitors of MMP-2

22

Dihydropyrazoles containing morpholine: design, synthesis and bioassay testing as potent antimicrobial agents

23

Discovery and Identification of Agonists of Cyclic ADP-ribose Regulated Calcium Pathway

24

Discovery and synthesis of a novel series of potent, selective inhibitors of the PI3Kα: 2-alkylchromeno[4,3-c]pyrazol-4(2H)-one derivatives

25

Discovery of chromeno[4,3-c]pyrazol-4(2H)-one containing carbonyl or oxime derivatives as potential, selective inhibitors PI3Kα

26

Discovery of Fluoroquinolone derivatives as potent, selective inhibitors of PI3Kγ

27

Discovery of New 4-Alkoxyquinazoline-Based Derivatives as Potent VEGFR2 Inhibitors

28

Discovery of novel 5-fluoro-N2,N4-diphenylpyrimidine-2,4-diamines as potent inhibitors against CDK2 and CDK9

29

Discovery of novel indirubin-30-monoxime derivatives as potent inhibitors against CDK2 and CDK9

30

EGCG reverses human neutrophil elastase-induced migration in A549 cells by directly binding to HNE and by regulating α1-AT

31

Engineering Factor Xa Inhibitor with Multiple Platelet-Binding Sites Facilitates its Platelet Targeting

32

Heparin makes differences: a molecular dynamics simulation study on the human bII-tryptase monomer

33

Identification of a novel partial agonist of liver X receptor a (LXRa) via screening

34

Identification of an anti-TB compound targeting the tyrosyl-tRNA synthetase

35

Identification of new binding sites of human transferrin incubatedwith organophosphorus agents via Q Exactive LC–MS/MS

36

In silico identification of anti-cancer compounds and plants from traditional Chinese medicine database

37

In silico prediction of hERG potassium channel blockage by chemical category approaches

38

Inflammatory pathway network-based drug repositioning and molecular phenomics

39

Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2)

40

Insights into the effects of mutations on Cren7–DNA binding using molecular dynamics simulations and free energy calculations

41

Insights into the Functions of M-T Hook Structure in HIV Fusion Inhibitor Using Molecular Modeling

42

Integrating Pharmacophore into Membrane Molecular Dynamics Simulations to Improve Homology Modeling of G Protein-coupled Receptors with Ligand Selectivity: A2A Adenosine Receptor as an Example

43

Investigation of ligand selectivity in CYP3A7 by molecular dynamics simulations

44

Jatrorrhizine hydrochloride potentiates the neuraminidase inhibitory effect of oseltamivir towards H7N9 influenza

45

Metronidazole containing pyrazole derivatives potently inhibit tyrosyl-tRNA synthetase: design, synthesis, and biological evaluation

46

Modification, Biological Evaluation and 3D QSAR Studies of Novel 2-(1,3-Diaryl- 4,5-Dihydro-1H-Pyrazol-5-yl)Phenol Derivatives as Inhibitors of B-Raf Kinase

47

Molecular Basis of the Recognition of Arachidonic Acid by Cytochrome P450 2E1 Along Major Access Tunnel

48

Molecular characterization of a cathepsin F-like protease in Trichinella spiralis

49

Molecular models of different states of the human multidrug resistance protein 4 (MRP4/ABCC4)

50

Molecular simulation investigation on the interaction between barrier-to-autointegration factor dimer or its Gly25Glu mutant and LEM domain of emerin

51

Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer

52

Multi-fields modelforpredictingtarget–ligand interaction

53

Navigating into the chemical space between MGCD0103 and SAHA: novel histone deacetylase inhibitors as a promising lead

54

Network modelling reveals the mechanism underlying colitisassociated colon cancer and identifies novel combinatorial anti-cancer targets

55

Network pharmacology study on the mechanism of traditional Chinese medicine for upper respiratory tract infection

56

Novel metronidazole-sulfonamide derivatives as potent and selective carbonic anhydrase inhibitors: design, synthesis and biology analysis

57

Opposite angiogenic outcome of curcumin against ischemia and Lewis lung cancer models: in silico, in vitro and in vivo studies

58

Predicting cancer-relevant proteins using an improved molecular similarity ensemble approach

59

Quantitative modeling of dose-response and drug combination based on pathway network

60

Quantitative Regression Models for the Prediction of Chemical Properties by an Efficient Workflow

61

Shikonin derivatives as inhibitors of tyrosyl-tRNA synthetase: design, synthesis and biological evaluation

62

Structural features and dynamic investigations of the membrane-bound cytochrome P450 17A1

63

Structure-guided creation of AcAP5-derived and platelet targeted factor Xa inhibitors

64

Study of acylhydrazone derivatives with deoxygenated seven-membered rings as potential β-ketoacyl-acyl carrier protein synthase III (FabH) inhibitors

65

Synthesis and antibacterial evaluation of novel Schiff's base derivatives of nitroimidazole nuclei as potent E. coli FabH inhibitors

66

Synthesis and Biological Evaluation of 1-Methyl-1H-indole–Pyrazoline Hybrids as Potential Tubulin Polymerization Inhibitors

67

Synthesis and biological evaluation of novel aryl-2H-pyrazole derivatives as potent non-purine xanthine oxidase inhibitors

68

Synthesis and biological evaluation of novel indole derivatives containing sulfonamide scaffold as potential tubulin inhibitor

69

Synthesis, biological evaluation and molecular docking studies of novel 1-(4,5-dihydro-1H-pyrazol-1-yl)ethanone-containing 1-methylindol derivatives as potential tubulin assembling inhibitors

70

Synthesis, biological evaluation and molecular modeling of 1H-benzo[d]imidazole derivatives as novel anti-tubulin polymerization agents

71

Synthesis, biological evaluation, and molecular docking studies of novel chalcone oxime derivatives as potential tubulin polymerization inhibitors

72

Synthesis, molecular modeling and biological evaluation of 4-alkoxyquinazoline derivatives as novel inhibitors of VEGFR2

73

Synthesis, molecular modeling and biological evaluation of cinnamic acid derivatives with pyrazole moieties as novel anticancer agents

74

Synthesis, Molecular Modeling, and Biological Evaluation of Novel 1, 3-Diphenyl-2-propen-1-one Based Pyrazolines as Anti-inflammatory Agents

75

Synthesis, molecular modeling, and biological evaluation of quinazoline derivatives containing the 1,3,4-oxadiazole scaffold as novel inhibitors of VEGFR2

76

The comparison of BLyS-binding peptides from phage display library and computer-aided design on BLyS–TACI interaction

77

The Distribution and Association Relationships of Marine Chinese Medicine with Different Nature in the Phylogenetic Tree of Marine Organisms

78

The Role of Propofol Hydroxyl in Anesthetic-Protein Targeting Molecular Recognition: ONIOM Studies

79

Theoretical Studies on the Mechanism of Thioesterase-Catalyzed Macrocyclization in Erythromycin Biosynthesis

80

Two-mAb cocktail protects macaques against the Makona variant of Ebola virus

81

Unraveling the conformational determinants of LARP7 and 7SK small nuclear RNA by theoretical approaches

 

 二、材料科学论文集题录(按题目顺序排序)  

序号

材料科学文章题目

1

Supercritical CO2 Selective Extraction Inducing Wettability Alteration of Oil

2

甲烷在含水页岩中吸附与储量计算

3

The coarse-grained model for wateroilsolid system based on the correlation of waterair and wateroil contact angles

4

Field-free molecular orientation by two-color femtosecond laser pulse and time-delayed THz laser pulse

5

低温流动改进剂在柴油蜡晶生长阶段对蜡晶形貌的控制作用

6

Theoretical Design of Hydroxyimide Organocatalysts

7

Sc20C60 a volleyballene

8

化学改性碳纳米材料及增强聚合物性能预测的分子动力学模型

9

Preliminary Molecular Modeling Investigations on Heterogeneous Reactions and Electrode Reactions Catalyzed by Carbon-based Nanomaterials

10

分子模拟技术在极压抗磨剂研究中的应用进展

11

Si(CC)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device

12

Structural, magnetic, and transport properties of sputtered hexagonal MnNiGa thin films

13

A semiconductive superhard FeB4 phase from first-principles calculations

14

Covalent-Bonded Graphyne Polymers with High Hardness

15

Superhard and high-strength yne-diamond semimetals

16

High pressure synthesis of Te-doped CoSb3 with enhanced thermoelectric performance

17

Novel three-dimensional boron nitride allotropes from compressed nanotube bundles

18

Carbon coated face-centered cubic Ru-C nanoalloys

19

Theoretical two-atom thick semiconducting carbon sheet

20

Carbon coated face-centered cubic Ru–C nanoalloys

21

Ultrahardness:Measurement and Enhancement

22

A metallic superhard boron carbide:first-principles calculations

23

Novel high-pressure phases of AlN: A first-principles study

24

Novel high-pressure phases of AlP from first principles

25

Superhard orthorhombic phase of B2CO compound

26

Superhard superstrong carbon clathrate

27

Contribution of Surface Defects to the Interface Conductivity of SrTiO3/LaAlO3

28

Field-free molecular orientation by  two-color femtosecond laser pulse and time-delayed THz laser pulse

29

Carbon-Doped Boron Nitride Nanosheet: An Ecient Metal-Free Electrocatalyst for the Oxygen Reduction Reaction

30

CO oxidation catalyzed by silicon carbide (SiC) monolayer: Atheoretical study

31

DFT-based study on the mechanisms of the oxygen reduction reaction on Co(acetylacetonate)2 supported by N-doped graphene nanoribbon

32

Fe– and Co–P4-embedded graphenes as electrocatalysts for the oxygen reduction reaction theoretical insights

33

High stability and reactivity of defective grapheme-supported FenPt13-n (n= 1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study

34

High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction: a density functional theory study

35

Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reaction ORR A density functi onal theory(DFT) study

36

Phosphorene as a promising anchoring material for lithium–sulfur batteries a computational study

37

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction

38

Pyrrolic -nitrogen doped grapheme: a metal -free electrocatalyst with high eciency and selectivity for the reduction of carbon dioxide to formic acid: a computational study

39

Si clustersdefective graphene composites as Li-ion batteries anode materials a density functional study

40

Single-sided fluorine-functionalized graphene: A metale free electrocatalys with high efficiency for oxygen reduction reaction

41

Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride (h-BN) sheet with nitrogen vacancies by NO2 molecules

42

Theoretical study on Si-doped hexagonal boron nitride (h-BN) sheet Electronic, magnetic properties, and reactivity

43

Theoretical Study on the Encapsulation of Li Atoms inside Boron Nitride Nanotubes: Physical Properties and Catalytic Reactivity for the Oxygen Reduction Reaction

44

Two-dimensional iron-tetracyanoquinodimethane (Fe-TCNQ) monolayer: an efficient electrocatalyst for the oxygen reduction reaction

45

Realizing semiconductor–half-metal transition in zigzag graphene nanoribbons supported on hybrid fluorographene–graphane nanoribbons

46

Realizing semiconductor to metal transition in graphitic ZnO and MoS2 nanocomposite with external electric field

47

Dynamic  Simulation of the Thermal Decomposition of Pyrite Under Vacuum

48

Effects of free organic groups in carbon nanotubes on glass transition temperature of epoxy matrix composites

49

A pressurized filtration technique for fabricating carbon nanotube buckypaperStrucutre mechanical and conductive properties

50

Nano-engineering thermal transport performance of carbon nanotube networks with polymer

51

3D Bridged Carbon Nanoring/Graphene Hybrid Paper as a High-Performance Lateral Heat Spreader

52

Molecular dynamics simulation of mechanical performance of graphene/graphene oxide paper based polymer composites

53

低张力泡沫剂构效关系的分子动力学模拟

54

硅晶体生长过程中孪晶形成的分子动力学模拟研究

55

低阶煤热解及元素迁移机理研究

56

Mechanical properties and Electronic structure of PdTm and Pd31Tm(m=TiZrHf) alloy phases studies

57

Electronic structure, anisotropic elastic and thermal properties of theη phase Fe6W6C

58

The electronic structure, mechanical and thermodynamic properties of Mo2XB2 andMoX2B4 (X = Fe, Co, Ni) ternary borides

59

Structure, stability, mechanical and electronic properties of Fe-P binary compounds by first-principles calculations

60

Stability, chemical bonding behavior, elastic properties and lattice thermal conductivity of molybdenum and tungsten borides under hydrostatic pressure

61

Pressure dependence of electronic structure and superconductivity of the MnX (X = N, P, As, Sb)

62

Point defect interactions in iron lattice:a first-principles study

63

Showcasing a study on N2 and CO2 separation of nanoporous graphene membranes by Dr Yong Wang and Prof. Jinping Li at Research Institute of Special Chemicals, Taiyuan University of Technology

64

小分子脂肪酸甲酯模型化合物在HZSM-5分子筛上吸附理论研究

65

A Semi-Quantitative Method to Predict Conductivities of Anion Exchange Membranes Using DFTCalculation

66

Theoretical and Predictional Localized Surface Plasmon Resonance

67

Organic-inorganic hybrid perovskite crystal structure and properties of first principles calculation

68

First Principles Calculation of Diffusion Behavior in High Entropy Alloys

69

Strain engineering of nonlinear boron phosphate for phase matching in ultraviolet region: a first principles study

70

SiC晶体和Al-SiC晶体的热学性能的第一性原理计算

71

Effects of CO and CO2 on the desulfurization of H2S using a ZnO sorbent: a density functional theory study

72

Insights into the Effect of Pt Atomic Ensemble on HCOOH Oxidation over Pt-Decorated Au Bimetallic Catalyst To Maximize Pt Utilization

73

Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation

74

Insight into the effect of surface structure on H2 adsorption and activation over different CuO(1 1 1) surfaces: A firs - principle study

75

The effect of anatase TiOsurface structure on the behavior of ethanoladsorption and its initial dissociation step: A DFT study

76

The adsorption of mercury species and catalytic oxidation of Hg0on the metal-loaded activated carbon

77

Unraveling the role of support surface hydroxyls and its effect on theselectivity of C2species over Rh/y-Al2O3 catalyst in syngasconversion: A theoretical study

78

Insight into the adsorption and dissociation of water over differentCuO(111) surfaces: The effect of surface structures

79

The regeneration mechanisms of sulfurized a-Fe2O3 surfaces under O2 atmosphere: A density functional theory study

80

Insight into the Effect of Promoter Mn on Ethanol Formation from Syngas on a Mn-Promoted MnCu(211) Surface: A Comparison with a Cu(211) Surface

81

DFT study on the effects of defect and metal-doping on the decomposition of H2S on the a-Fe2O3(0001) surface

82

碱金属阳离对Cu+Y催化甲醇氧化羰基化性能影响的密度泛函理论研究

83

CH4 dehydrogenation on Cu(1 1 1), Cu@Cu(1 1 1), Rh@Cu(1 1 1) andRhCu(1 1 1) surfaces: A comparison studies of catalytic activity

84

Reinvestigation and Characterization of the Magnesium Borate Fluoride Mg5(BO3)F

85

A New Deep-Ultraviolet Transparent OrthophosphateLiCs2PO4 with Large Second Harmonic Generation Response

86

Simulated pressure-induced blue-shift of phase-matching region and nonlinear opticalmechanism for K3B6O10X (X=Cl, Br)

87

BaCdSnS4 and Ba3CdSn2S8 Syntheses, Structures, Nonlinear Optical and Photoluminescence Properties

88

The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)

89

Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10

90

Synthesis and optical properties of the first lead borate bromide with isolated BO3 groups_ Pb2Ba3(BO3)

91

DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals

92

Effect of the cation size on the framework structures of magnesium tungstate, A4Mg(WO4)3 (A = Na, K), R2Mg2(WO4)3 (R = Rb, Cs)

93

Three Alkali Metal Lead Orthophosphates - Syntheses,Crystal Structures and Properties of APbPO4 (A = K, Rb, Cs)

94

The Effect of the Ratio of [M/(B+P)] on the Configuration of Anionic Groups: Synthesis of the Borate-Phosphate LiPb4(BO3)(PO4)2

95

Experimental and Theoretical Studies on the Linear and Nonlinear Optical Properties of Lead Phosphate Crystal LiPbPo4

96

Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials

97

Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds

98

Hierarchized  bandgap  and  enhanced  optical  responses from  (d-p)π conjugated interaction in trivalent rare-earth metal nitrates

99

Hydrogen bond-assisted crystallization structure, growth and characterization of a new mixed-anion transition metal fluoride Na3NH4(TiF6)(SO4)·H2O

100

Eect of Halogen(Cl,Br)on the Symmetry of Flexible Perovskite-Related Framework

101

Two New Crystals in LimCsnBm+nO2(m+n) (m + n = 5, 7; m > n) Series: Noncentrosymmetric Li5Cs2B7O14 and Centrosymmetric Li4CsB5O10

102

Influence  of  original  and  simulated  microscopic  units  on  SHG response in semiorganic NLO materials

103

Synthesis,crystal structure,and optical properties of a new lead barium borate,PbBa2(B3O6)2

104

Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): Afirst-principles study

105

Anomalous Second Harmonic Generation (SHG) Response in MBPO5 (M=Sr, Ba)

106

Transverse Ising model with multi-impurity

107

First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials

108

The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals A first-principles study

109

K3B3O4(OH)4·2H2O:A UV Nonlinear Optical Crystal with Isolated [B3O4(OH)4]3−Anion Groups

110

Manipulation of Birefringence via Substitution of Sr2+by Pb2+Based on the Structure Model of LiSr1-xPbxBO3 (0 x 0.5)

111

Na2BaMQ4 (M = Ge, Sn; Q = S, Se): Infrared Nonlinear Optical Materials with Excellent Performances and that Undergo Structural Transformations

112

Na2Hg3M2S8 (M = Si, Ge, and Sn) New Infrared Nonlinear Optical Materials with Strong Second Harmonic Generation Effects and High Laser-Damage Thresholds

113

Na2ZnGe2S6 A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold

114

The Influence of Hydrogen Bonding on the Nonlinear Optical Properties of a Semiorganic Material NH4B[D-(+)-C4H4O5]2•H2O :A Theoretical Perspective

115

Contribution of lone-pairs to birefringence affected by Pb(II) coordination environment: A DFT investigation

116

Evidence of “new hot spots” from determining the nonlinear optical behavior of materials mechanism studies on vanadium borate crystal Na3VO2B6O11

117

‘XA6’’ octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA3 (X = Cl, Br; A = alkali metal)

118

Quantum  entanglement investigation on impurity effects in the transverse Ising chain

119

theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

120

Impurity effects of transverse Ising model with multi-impurity

121

Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response

122

The Flexibility of P2O7 Dimers in Soft Structures: M2CdP2O7 (M = Rb, Cs)

123

丁二烯‐丙烯腈‐异戊二烯三元共聚橡胶的耐低温性能及分子模拟研究

124

The Antioxidant Effect of Lanthanum Complex in Natural Rubber

125

Formation mechanism of methane during coal evolution:A density functional theory study

126

The effect of γ-Al2O3 surface hydroxylation on the stability and nucleation of Ni in Niγ-Al2O3 catalyst :A theoretical study

127

甲醇氧化羰基化反应中COCH3OCuCl(111)表面上吸附作用的理论研究

128

Toward predicting the mercury removal by chlorine on the ZnO surface

129

A novel method for designing carbon nanostructures:Tailoring-induced self-scrolling of grapheme flake

130

“Cu4 Cluster Doped Monolayer MoS2 for CO Oxidation”

131

Discriminating between Metallic and Semiconducting Single

132

分子模拟在石油工程领域的应用基础研究

133

基于Cluster Expansion的蒙特卡洛方法对Pt111)表面H吸附的研究

134

DFT Study on the Structure of ZnFe2O4/Bi Interface and Its Application for Catalysis

135

正戊烷在Y型分子筛上催化裂化反应机理研究

136

四氢萘在Y型分子筛吸附行为量子化学研究

137

偶极矩在决定材料非线性光学性质中的作用:钼亚碲酸盐晶体的第一性原理研究

138

Pd催化协助的高效的可见光催化降解系统

139

四面体共边链接铍硼酸盐LiBeBO3中的面负热膨胀行为

140

Ca3Be6B5O16F:第一个带有F-离子的碱土金属铍硼酸盐

141

AlN新型亚稳相的第一性原理研究

142

Ba5(BO3)3F单晶的光学和磁学性质

143

六角铁氧体BaFe12O19的晶体生长和电子结构

144

硅铋石型Ba3Eu(PO4)3Sr3Eu(PO4)3晶体结构和光学性质的比较

145

SrMgF4两相的结构和光学性质

146

二硫化钼基-单原子铂催化剂用于CO氧化的第一性原理研究

147

构建块体和尺寸依赖的二元匀晶相图的新方法

148

Cu4团簇掺杂的单层MoS2催化CO氧化

149

惰性基底对于开发金团簇的固有催化活性的设计原理

150

K3LaTe2O9:一个具有共面连接TeO6八面体的碱金属稀土碲化物

151

具有大的非线性光学效应的Isoxazolone基单晶

152

新型结构锁定多烯衍生物的合成,晶体生长和二阶非线性光学效应

153

密实无机有机框架化合物的高压行为和弹性性质

154

添加剂对TKX-50晶体形貌影响的分子动力学模拟

155

TKX-50/Ɛ-CL-20共晶的分子动力学模拟

156

MSiO4 (M=Zr, Hf)力学与热学性能的理论研究

157

TiB2结构与力学性能的温度依赖性:第一原理理论研究

158

B40:一种用于CO2捕获、存储和分离的高效材料

159

SiC7硅化石墨烯:一种有着非凡太阳光吸收能力的新型给体材料

160

等离子氟化的单层石墨烯的光谱研究及其气体传感应用

161

通过调整氟化偶氮苯基分子的对称性和极性提升存储性能

162

一种成盐作用诱导的电荷转移效应用于提高偶氮衍生物基器件的阻抗记忆性能

163

深紫外非线性光学硼酸盐LinMn-1B2n-1O4n-2 (M=Cs/Rb, n=3, 4, 6)p-(p,π*)相互作用机理和据此设计的新材料

164

碱金属/碱土金属铍硼酸盐在深紫外非线性光学应用的第一性原理评估

165

Ba7(BO3)3GeO4X (X= Cl, Br):一类包含刚性的GeO4四面体和柔性的XBa6八面体的锗硼酸盐卤化物

166

K3B6O10X(X=Cl, Br)晶体的非线性光学机理及模拟加压研究

167

Q18Mg6(B5O10)3(B7O14)2F (Q=Rb and Cs):包含两个较大的孤立的同时具有相似拓扑的聚硼阴离子新型硼酸盐

168

合成、表征及理论研究NaCa4B3O9, NaCaBO3, NaSrBO3 Li4CaB2O6中的阳离子取代对结构转变的影响

169

合成与表征中红外透过的化合物:非心的BaHgS2和中心的Ba8Hg4S5Se7

170

基于第一性原理研究硅锗四面体结构对硼酸盐晶体光学性质的影响

171

两种碱金属稀土磷酸盐:Cs6RE2(PO4)4 (RE = Y Gd)

172

硼钒晶体Na3VO2B6O11的机理研究:确定非线性光学性能材料新热点

173

一种新型红外非线性光学材料的研究:BaCdSnSe4,和三个新的相关的中心对称的化合物:Ba2SnSe4, Mg2GeSe4, andBa2Ge2S6

174

合成,表征和理论研究BaZn2B2O6·nBa2BO3F (n =0, 1, 2) [Ba2BO3F]∞层对其带隙的影响

175

基于实验和计算对LiPbPO4非线性光学性质的研究

176

实验结合计算对NaBa4(GaB4O9)2X3 (X =Cl, Br)中活性基团GaO4的研究

177

含能材料理论模拟的作用与存在的问题

178

DFT研究Pt/Pd3Al(111)合金催化氧气还原反应

179

NiAs-type结构的(W1/2Al1/2)C相的稳定性与弹性性质

180

B2CO的超硬正交相

181

利用铜物种和碳颗粒促进二氧化钛光催化还原二氧化碳

182

AlP高压相的第一性原理研究

183

Na3AlF6-Al2O3熔盐结构和传输特性的分子动力学研究

184

脂质结构PEO-b-PMMA嵌段共聚物的形成和动力学的介观模拟

185

第一性分子动力学研究Na3AlF6熔盐

186

介观模拟弱电解质PEO-b-PMMA嵌段共聚物的自组装研究

187

电场环境下NaF-AlF3熔盐局域结构和传输特性的理论研究

188

脂质结构的弱电解质PEO-b-PMMA嵌段共聚物在限制条件下的介观模拟

189

一种高容量和高扩散性能的钠离子电池负极材料:石墨炔和石墨二炔

190

聚噻吩(P3HT)/PC61BM体系的耗散粒子动力学(DPD)模拟

191

5,5’−联四唑−1,1’−二氧二羟胺(TKX-50)基高聚物粘结炸药的动力学

192

金和银的晶格反演势的构建及应用

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