序号 文章题目
1 Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?
2 Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations†
3 Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study
4 Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane
5 Anisotropies of elasticity and thermal conductivity in some novel superhard materials
6 Electronic structures, elastic properties, and minimum thermal conductivities of cermet M3AlN
7 First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys
8 Strong and weak adsorption of CO2 on PuO2(110) surfaces from first principles calculations
9 Phonon spectrum and heat capacity of HMX crystal: a theoretical investigation
10 A Study of Different Amorphous Structures by Molecular Simulation
11 钴卟啉配合物用于烯烃活性自由基聚合的DFT研究
12 一种通用的钴卟啉配合物调节的丙烯酸酯与丙烯酰胺活性自由基聚合
13 Si/SiO2核壳量子点结构与性质的密度泛函紧束缚方法计算
14 单层石墨烯中点缺陷的迁移与愈合的第一性原理研究
15 呋喃π桥对聚合物共平面性和有机场效应晶体管性能的影响
16 碱性稳定的C2-取代咪唑基阴离子交换膜
17 结构,带隙和能级调节以获得聚合物太阳能电池中的有效材料
18 具备1伏特高开路电压的有效聚合物太阳能电池
19 高度稳定的N3-取代咪唑基碱性阴离子交换膜:实验研究与理论计算
20 取代基与取代位置对咪唑阳离子及其对应阴离子交换膜的碱性稳定性影响
21 通过取代提升咪唑阳离子的碱性稳定性
22 新型无聚合物层状水凝胶用于二维纳米材料的可控生长
23 保护锂负极和提高锂硫电池循环性能的一种有效途径
24 Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study
25 DFT study on interaction of hydrogen with Pd(111)
26 Experimental and DFT study of thiol-stabilized Pt/CNTs catalysts
27 DFT study of difference caused by catalyst supports in Pt and Pd catalysis of oxygen reduction reaction
28 DFT studies of the pH dependence of the reactivity of methanol on a Pd(1 1 1)surface
29 Anchoring Effect of Exfoliated-Montmorillonite-Supported Pd Catalyst for the Oxygen Reduction Reaction
30 A DFT study on PtMo resistance to SO2 poisoning
31 Pd-induced Pt(IV) reduction to form Pd@Pt/CNT core@shell catalyst for a more complete oxygen reduction†
32 Enhanced stability and activity with Pd–O junction formation and electronic structure modification of palladium nanoparticles supported on exfoliated ontmorillonite for the oxygen reduction reaction
33 聚苯胺包覆Pt/C 催化剂的电子结构与催化活性的密度泛函研究
34 States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration
35 Solvation and Evolution Dynamics of an Excess Electron in Supercritical CO2
36 Bending Vibration-Governed Solvation Dynamics of an Excess Electron in Liquid Acetonitrile Revealed by Ab Initio Molecular Dynamics Simulation
37 Excess Dielectron in an Ionic Liquid as a Dynamic Bipolaron
38 Glucose-Promoted Localization Dynamics of Excess Electrons in Aqueous Glucose Solution Revealed by Ab Initio Molecular Dynamics Simulation
39 Crucial Role of Solvent-Impacted Molecular Anionic Resonances in Controlling Protonation Modes in the Acetonitrile−Water Anionic Cluster Revealed by ab Initio Molecular Dynamics Simulations
40 First-principles calculations of the stability and hydrogen storage behavior of C14 Laves phase compound TiCrMn
41 First-principles study of hydrogen storage and diffusion in B2 FeTi alloy
42 通过CH/π相互作用为石墨烯打开带隙的理论研究
43 多孔石墨烯用作氢气分离与提纯的膜材料的理论研究
44 石墨烷/氟化石墨烯双层结构的理论研究
45 锐钛矿型TiO2 表面吸附甲醛的密度泛函理论研究
46 TiO2表面吸附三氟乙酸的密度泛函理论研究
47 FeAlB2合金La_Ac_Sc和Y元素微合金化的第一性原理研究
48 First-principles calculations of the formation and structures of point defects on GaN (0001) surface
49 Catalytic Reduction of SO2 by CO over PtlAum(CO)n: A First-Principles Investigation
50 Catalytic role of pre-adsorbed CO in platinum-based catalysts: the reduction of SO2 by CO on PtlAum(CO)n
51 银氧化铝催化剂上银物种的本质:联合实验和理论计算的研究
52 Step-edge induced area selective growth: A kinetic Monte Carlo study
53 Molecular dynamics simulations and microscopic analysis of the damping performance of hindered phenol AO-60/nitrile-butadiene rubber composites
54 过渡金属二硫属化物与单层MXene构成能带可调的复合双层材料
55 g-C3N3单层材料应用于氢气纯化的理论预测
56 多尺度研究重油沥青质的聚集结构
57 Boron Environments in B-Doped and (B, N)-Codoped TiO2 Photocatalysts: A Combined Solid-State NMR and TheoreticalCalculation Study
58 Understanding the High Photocatalytic Activity of (B, Ag)-Codoped TiO2 under Solar-Light Irradiation with XPS, Solid-State NMR, and DFT Calculations
59 Enhancement of Brønsted acidity in zeolitic catalysts due to an intermolecular solvent effect in confined microporesw
60 A study on the relationship between polycarbonate microstructure and performance as determined by a combined experimental and molecular dynamics simulation method
61 Investigation of Substrate Selectivity in CYP3A7 by Molecular Dynamics Simulations
62 Effect-of-Ni-111-surface-alloying-by-Pt-on-partial-oxidation-of-methane-to-syngas-A-DFT-study
63 DFT study on the structure of Ni/a-Al2O3catalysts
64 Molecular dynamics simulation ofnanoscale xenon bubbles coalescence in U-Mo alloy
65 浓度对Fe掺杂TiO_2的影响的第一性原理研究
66 Computational Prediction and Experiment Validation of Crystal Morphology of TATB
67 Density Functional Theory Study on Structural and Electronic Properties of H3PO4 ZSM-5
68 The effects of alkalis on the dechlorination of o-chlorophenol in supercritical water: Molecular dynamics simulation and experiment
69 Distribution of aluminum and its influence on the acid strength of Y zeolite
70 Density functional calculations on the distribution of Ti in a Y zeolite and its influence on acidity
71 Effects of catalyst surface and hydrogen bond on ethanol dehydrogenation to ethoxy on Cu catalysts
72 Pd/Au(100) alloy for vinyl acetate synthesis: Effects of surface properties on reagents adsorption
73 A DFT study on the Cu (1 1 1) surface for ethyl acetate synthesis from ethanol dehydrogenation
74 Surface Plasmon Resonances Behavior in Visible Light of Non-metal Perovskite Oxides AgNbO3
75 Molecular simulation and experimental study on propylene dehumidification through a PVA–PAA blend membrane
76 Materials Studio软件在COF材料研究中的应用
77 Molecular simulation study in enhanced oil recovery (EOR)
78 高压下Xe-Fe的化学反应与氙气消失之谜
79 Nonequilibrium Molecular Dynamics Simulation of Pressure-Driven Water Transport through Modified CNT Membranes  
80 Density Functional Study of NO Adsorbed on (Fe2O3)n(2≤n≤6) Clusters
81 A Density Functional Study for Nitrous Oxide Decomposition over Au19Pd and Au19Pt clusters
82 DFT study on effect of CO on the system of acetoxylation of ethylene to vinyl acetate
83 Delivery of siRNA with acid of amphiphile PMAL-C8 --Molecular simulation study
84 Enhanced Activity of Cytochrome C by Conjugating ABA Block Polymer:A Coarse-grained Molecular Simulation
85 Mechanism of CH5424802 against the L1196M gatekeeper mutation of ALK
86 Study on the structure of aqueous potassium chloride solutions using the X-ray diffraction and Raman spectroscopy methods
87 Cross-Scale Method for Structure-Performance Relationship in Chemical Product Engineering: A Case Study on Drug-loaded Polymeric Micelle System
88 Molecular Simulations for Vapor-Liquid Equilibria of Mixtures Containing Ethanol, Benzene
89 Exploring the Mechanism How tvMyb Recognizes and Binds dsDNA by Molecular Dynamics Simulations and Free Energy Calculations
90 Monte Carlo Simulation of Carbon Dioxide and Methane Adsorption in New Siliceous Zeolites
91 对3,6-Di(azido)-1,2,4,5-tetrazine重氮环化的理论研究
92 1,5-二氨基-1,2,3,4-四唑晶体的电子结构和特性的从头研究
93 关于气体通过聚对二甲苯AF8的渗透性的分子动力学研究
94 含能配合物的理论研究:二-(5-硝基-2Htetrazolato-N2)四氨基Co(III)高氯酸盐(BNCP)及其过渡金属高氯酸盐类比物
95 在晶型和非晶型PPX C薄膜中气体的吸收和渗透:MD和GCMC研究
96 对气体分子渗透通过聚对二甲苯(PPX)晶体的理论研究
97 对新型的富铝高能密度材料1,1-diamino-2,2-dinitroethylene的理论研究
98 用来研究高含能的TNT/CL-20共晶的简单方法
99 对二维高分子Cu(DAT)2Cl2及其新的类似物Zn(DAT)2Cl2的密度,稳定性和爆炸性能的研究
100 对 N, N’—azobis-polynitrodiazoles结构和性能的理论研究
101 Effect of water in Amorphous Poly(vinyl formal): Insight from the Molecular Dynamic Simulation  
102 adsorption of 2,3,7,8 tetrochlorodibenzo-p-dioxins on intrinsic defected,and Ti(N,Ag)doped graphene:a DFT studuy
103 A Density Functional Study for Nitrous Oxide Decomposition over Au19Pd and Au19Pt clusters
104 Realizing Semiconductor-Half-Metal Transition in Zigzag Graphene Nanoribbons Supported on Hybrid    Fluorographene-Graphane Nanoribbons
105 The quantum research on the aromaticity of polycyclic aromatic hydrocarbons 
106 Electronic structure, mechanical and thermal properties of V-C binary compounds
107 Elastic properties and electronic structures of CrxBy as superhard compounds
108 First principles study the stability and mechanical properties of MC compounds
109 The Stability and Mechanical Properties of NaCl-type MN _M = Ti, V, Zr, Nb and Ta_ Compounds
110 First principles study the stability, mechanical and electronic properties of manganese carbides
111 First-principle Studies of the Stability, Electronic and Elastic Properties of Trigonal-type M2N _M = Cr, V, Nb and Ta_
112 First-principles calculations of the mechanical and electronic properties of Fe-W-C ternary compounds
113 Mechanical properties and chemical bonding characteristics of WC and W2C compounds
114 Elastic and electronic properties of XB2 _X=V, Nb, Ta, Cr, Mo, W_ with AlB2 structure from first principles calculations
115 The Stability, Electronic Structure, Elastic and Metallic Properties of Manganese Nitrides