1.
THE MOLECULAR STRUCTURE AND CORROSION INHIBITOR EFFICIENCY OF SOME CYCLIC NITROGEN COMPOUNDS:AN DFT STUDY
用量子化学密度泛函理论研究环状含氮化合物分子结构与缓蚀性能的关系
2.
Investigation on Adsorption of Ammonia Molecule on Cationic Platinum Cluster by Density Functional Theory;
铂原子簇阳离子与氨分子化学吸附的密度泛函理论研究
3.
Research on Electro-optic Tensor of GaAs from Density Functional Perturbation Theory;
基于密度泛函微扰理论的砷化镓电光张量研究
4.
Experimental and Density Functional Theory Study on Plasma Methane Conversion;
等离子体转化甲烷之实验与密度泛函理论研究
5.
Studies on the Bounds to Density Functionals for Molecules in Density Functional Theory;
密度泛函理论中分子体系的界限研究
6.
A Theoretical Study of Tautomeric Reaction of (CN)_2 with Density Functional Theory;
(CN)_2异构化反应的密度泛函理论研究
7.
Density Functional Theory Study of Small Gas Molecules Dissociative Chemisorption on Transition Metal Catalysts
气体分子在过度金属催化剂上吸附行为的密度泛函理论研究
8.
Density Functional Theory Calculation of the Elastic Modulus and Electrical Structure in External Pressure of ZnO Crystal
ZnO晶体的弹性模量和外压下电子结构的密度泛函理论计算
9.
Structural Evolution of Palladium Clusters and Heterogeneous Catalysis of Hydrogen Molecules: A Density Functional Theory Study;
钯团簇结构演化、异相催化氢分子的密度泛函理论研究
10.
Structural Evolution of Platinum Clusters and Heterogeneous Catalysis of Hydrogen Molecules: A Density Functional Theory Study;
铂团簇结构演化、异相催化氢分子的密度泛函理论研究
11.
The Priority of Solving Multi-atom Molecule with Density Function Theory;
利用密度泛函理论处理多原子分子问题的优势
12.
DFT Theoretical Study on the Proton Transfer Isomerization of 2,6-Dithiopurine
2,6-二巯基嘌呤质子转移异构化的密度泛函理论研究
13.
A DFT Study on the Electronic Properties and Stability of Organoimido-polyanion Hybrid Material
有机胺—多酸杂化材料电子性质和稳定性的密度泛函理论研究
14.
Density Functional Theory Study Adsorption of Small Molecules on Perovskites Compound Oxide;
钙钛矿型复合氧化物吸附小分子的密度泛函理论研究
15.
Density functional theory(DFT) studies of iron porphyrin complex-oxygen molecule systems
铁卟啉化合物与氧气分子形成的体系的密度泛函理论研究(英文)
16.
DFT calculation of amine cation collectors for zinc oxide flotation
氧化锌浮选中伯胺阳离子捕收剂的密度泛函理论计算(英文)
17.
THE STUDY OF DENSITY FUNCTION THEORY ON THE MOLECULAR SPECTRA AND EXCITED STATE OF FLUORID PENTACENE
氟化并五苯分子光谱和激发态的密度泛函理论研究
18.
Density Functional Theory Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Phenanthrenes
多氯代菲分子结构和热力学性质的密度泛函理论研究