Turkish Computational and Theoretical Chemistry最新文献_第5页

A Developed QSPR Model for the Melting Points of Isatin Derivatives Isatin衍生物熔点的QSPR模型

Turkish Computational and Theoretical Chemistry Pub Date : 2022-01-10 DOI: 10.33435/tcandtc.894168

Shayma'a H. ABDULRAHMAN, R. Khalil

引用次数: 0

Computational investigation of the synthesized new indoline-2,3-dione and their derivatives 新合成吲哚-2,3-二酮及其衍生物的计算研究

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-20 DOI: 10.33435/tcandtc.1029382

A. Shiroudi

引用次数: 0

Investigation of salicylidene acylhydrazides derivatives: Molecular Docking, ADMET, and Molecular Dynamic Simulations were used in conjunction towards the design of new Yersinia pseudotuberculosis inhibitors 水杨基酰基肼衍生物的研究:分子对接、ADMET和分子动力学模拟联合用于设计新的假结核耶尔森菌抑制剂

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-20 DOI: 10.33435/tcandtc.1003157

E. Edache

引用次数: 1

DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene DFT/TDDFT研究了三苯胺功能化四硫代烯的结构、电子、NBO和非线性光学性质

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-15 DOI: 10.33435/tcandtc.926405

M. Bouachrine, A. Azaid, T. Abram, Rchid Kacimi, M. Raftani, A. Sbai, T. Lakhlifi

引用次数: 2

The theoretical study of anticancer rhodium complexes and methyl groups effect on ligands in chemical reactivity, global descriptors, ADMET by DFT study 抗癌铑配合物和甲基对配体在化学反应性、全局描述符、ADMET等方面的影响的理论研究

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-15 DOI: 10.33435/tcandtc.843770

Mohammad Jahidul Islam, A. Kumer, M. Khan

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引用次数: 0

Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as study of antibacterial activity of two isomers 1.4 and 1.5 on two therapeutic targets E. coli and Helicobacter pylori, by molecular docking DFT法研究偶极1.3环加成反应，分子对接研究两种异构体1.4和1.5对两个治疗靶点大肠杆菌和幽门螺杆菌的抑菌活性

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-13 DOI: 10.33435/tcandtc.1020278

M. A. Ajana, Abdessadak Oumayma, H. Hajji, Y. Koubi, T. Lakhlifi, M. Bouachrine

引用次数: 2

Theoretical analysis of ADP molecule in gas phase and aqueous solution: a DFT and PCM/TD-DFT study 气相和水溶液中ADP分子的理论分析:DFT和PCM/TD-DFT研究

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-08 DOI: 10.33435/tcandtc.1013238

Yavuz Ekincioğlu

引用次数: 3

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study 甲基巯基烷在Fe-/ co -石墨烯结构上的吸附和传感:DFT研究

Turkish Computational and Theoretical Chemistry Pub Date : 2021-12-08 DOI: 10.33435/tcandtc.1018412

N. Yuksel, A. Kose, M. F. Fellah

引用次数: 0

Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against Cyclooxygenase-2 Enzyme 一些吡咯嘧啶衍生物的结构分析及对环氧合酶-2的结合亲和力测定

Turkish Computational and Theoretical Chemistry Pub Date : 2021-10-28 DOI: 10.33435/tcandtc.1001021

K. Harismah, M. Mirzaei, Kimia Ghafari

引用次数: 2

2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies 2-乙酰基-5-氯噻吩硫代氨基脲及其镍(II)和锌(II)配合物:分子几何、振动光谱和HOMO-LUMO研究的Hirshfeld表面分析和密度泛函理论计算

Turkish Computational and Theoretical Chemistry Pub Date : 2021-06-15 DOI: 10.33435/tcandtc.843329

Betül Şen

引用次数: 0