【1】Sha Y, Yu T H,Liu Y, et al. Theoretical study of solvent effects on the platinum-catalyzedoxygen reduction reaction[J]. The Journal of Physical Chemistry Letters, 2010,1(5): 856-861.【2】Tomasi J,Persico M. Molecular interactions in solution: an overview of methods based oncontinu...
Analysis on dehydration reaction of 1,4-butanediol based on DFT calculation MI Rong-li1, WU Zhi-qiang1, YANG Bo-lun2 (1. School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, China;2. State Key Laboratory of Multiphase Flow in Power Engineering, Xi’an...
1)DFT calculationDFT计算 英文短句/例句 1.Silicon-Carbon Clusters and Golden Cages: DFT Investigation;硅碳混合团簇和金笼状结构的DFT计算 2.Endohedral Metallofullerenes and Metallo-Carbohedrenes: A DFT Investigation;内包金属富勒烯和金属碳笼的DFT计算 3.DFT Study on the Structure and Non-linear Optical...
DFT (Density Functional Theory) is a computational method used to calculate the electronic structure of molecules and solids. It is widely used in materials science, chemistry, and physics to study the properties and behavior of large molecular systems. In DFT, the Schrödinger equation is solved...
B.A.Trofimov, ...L.N.Sobenina, inAdvances in Heterocyclic Chemistry, 2010 4.4Conformational and electronic structure of fused pyrrole systems and assemblies DFT B3LYP (6–311++G(d,p) and 6–311++G(3df,p) basis sets) calculation of chemical isomeric 3,6-divinyl-3,4,5,6-tetrahydropyrrolo...
A quantum chemistry calculation at DFT-B3LYP/6-31G ∗ level on the geometry and IR spectrum of ginkgolide B was performed. The fully optimised geometry of ginkgolide B was found to be consistent with X-ray crystal structure. In addition, some important thermodynamic parameters were provided. ...
兰州大学硕士学位论文结合DFT计算和统计学校正方法用于准确计算化合物的物理化学性质姓名:***请学位级别:硕士专业:化学化学信息学指导教师:**军20100501兰州大学2010硕士学位论文摘要量子化学方法是一种非常重要并且有用的理论方法,我们可以通过求解薛定谔方程来计算化合物的各种性质,对反应机理进行研究,但量子化学方法的应用...
Huisgen reactionAzidationDFT calculationElectrophilicity indexNovel β-hydroxy-1,4-disubstituted-1,2,3-triazole-based benzodiazepinedione derivatives were ... H Paghandeh,MK Foumeshi,H Saeidian - 《Structural Chemistry》 被引量: 0发表: 2021年 ...
“...two items were changed to ensure accuracy in several new calculation types (e.g., TD-DF...
Using density functional theory (DFT) B3PW91/TZVP, M06/TZVP, and OPBE/TZVP chemistry models and the Gaussian09 program, a quantum-chemical calculation of g... DV Chachkov - 《Molecules》 被引量: 0发表: 2023年 Macrocyclic polyaminocarboxylate complexes of lanthanides as magnetic resonance imagin...