1.
DFT Theoretical Study on the Intermolecular Interaction of Phosphoric Acid and Water;
DFT理论研究磷酸与水分子间相互作用
2.
DFT study about apex and inner coordination of PH_3 ligand on the tetrahedral gold cluster Au_(20)
PH_3配体在团簇Au_(20)的顶点和面心配位的DFT理论研究
3.
Effects of vanadium(V)-substitution on the oxidative property of α-Keggin--type heteropolyanion clusters-progress of DFT theoretical studies
钒取代对α-Keggin型杂多阴离子簇合物氧化性能的影响——DFT理论研究进展
4.
Theoretical Study on NMR Spectrum of Catalpol by DFT
基于DFT的梓醇核磁共振谱的理论研究
5.
Investigating Theoretically Doping Silicon Nitride Layer of SONOS Device by DFT Method;
基于DFT方法的SONOS存储器件氮化硅层掺杂理论研究
6.
Theoretical Study on Magnetic Properties of the 3d-Transition-metal-substituted Polyoxometalates Using the DFT-BS Method;
含3d过渡金属磁性中心的多酸体系DFT-BS理论研究
7.
Guest-Host Interactions of Tetraethylammonium Cations and Zeolite Framework for Distributions of Al in β Zeolite:a Density Functional Theory Calculation
模板效应对β分子筛中Al原子分布的DFT理论计算研究(英文)
8.
Metal Nano-hole Array Copied from AAO Template and Raman Experimental and DFT Theoretical Studies on the States of Substances in Solution;
金属纳米孔洞的制备研究及DFT理论计算结合拉曼实验研究物质在溶液中的状态
9.
Reseach on Ground State Properties and Oxygen Storage/Release Mechanism of CeO_(2-x) Via DFT+U Method
DFT+U方法研究CeO_(2-x)的基态性质与储放氧机理
10.
DFT Study on the Mechanism of Cross-Metathesis between Acrylonitrile and Propene Catalyzed by Schrock's Molybdenum Catalyst
DFT研究Schrock钼催化剂催化的丙烯和丙烯腈复分解反应机理(英文)
11.
DFT Studies of the Geometries and Vibrational Spectra for Strychnine and Related Molecules;
系列重要大分子振动光谱的DFT研究
12.
DFT Study on the Supermolecular Structure of ZnFe/NiAl LDHs;
ZnFe/NiAl水滑石超分子结构的DFT研究
13.
A DFT Study on the Process of Partial Oxidation of Methane;
甲烷部分氧化反应过程的DFT研究
14.
A Research on Parallel DFT Based on MPI in Cluster of PCs Environment;
PC机群环境MPI并行DFT运算的研究
15.
Comparison between the HF and DFT Methods in Quantum Chemistry;
量化计算中HF和DFT方法研究之比较
16.
Study of Ab Initio and DFT in CH_3NHCH_3-BH_3 System;
CH_3NHCH_3-BH_3体系的ab initio与DFT研究
17.
The Synthesis and Characterization of Low-Silica Zeolites PHI, DFT, GIS and ABW
低硅沸石PHI、DFT、GIS和ABW的合成研究
18.
DFT Study of Pt_nMo_m Anti-poisoning Capability to SOX and NOX
抗SOX、NOX中毒Pt_nMo_m体系的DFT研究