Computational and Theoretical Chemistry

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Effects of spin–orbit coupling on the electronic states and spectroscopic properties of tellurium monoxide molecule – A theoretical study
Computational and Theoretical Chemistry - Tập 1084 - Trang 75-87 - 2016
Surya Chattopadhyaya, Abhijit Nath, Kalyan Kumar Das
Comprehensive theoretical study of the phenyl azide addition onto armchair (5, 5) single wall carbon nanotube
Computational and Theoretical Chemistry - Tập 1075 - Trang 38-46 - 2016
Adel Reisi-Vanani, Masood Hamadanian, Syamak Nasiri Kokhdan
Computer-aided design of molecularly imprinted polymers for recognition of atrazine
Computational and Theoretical Chemistry - Tập 1121 - Trang 29-34 - 2017
Yi Han, Lili Gu, Mengxiao Zhang, Zhijun Li, Wanming Yang, Xiaoning Tang, Gang Xie
Mono and dual doped monolayer graphene with aluminum, silicon, phosphorus and sulfur
Computational and Theoretical Chemistry - Tập 1097 - Trang 40-47 - 2016
Pablo A. Denis
A computational study on the potential application of metal-doped AlN nanotubes for chloroform detection
Computational and Theoretical Chemistry - Tập 1222 - Trang 114047 - 2023
Interaction of hydrogen molecules with perfect, defective and scandium doped polycyclic aromatic hydrocarbon structures
Computational and Theoretical Chemistry - Tập 1026 - Trang 65-71 - 2013
R. Lotfi, Y. Saboohi
First-principles study on electronic and optical properties of sn-doped topological insulator Bi2Se3
Computational and Theoretical Chemistry - Tập 1225 - Trang 114170 - 2023
Shuang Zheng, Zhiqiang Li, Tengfei Lu, Jiajun Wang, Yaru Wang, Yan Cui, Zhihua Zhang, Ming He, Bo Song
JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform
Computational and Theoretical Chemistry - Tập 1050 - Trang 15-22 - 2014
Tymofii Y. Nikolaienko, Leonid A. Bulavin, Dmytro M. Hovorun
A computational and experimental re-examination of the reaction of the benzyloxyl radical with DMSO
Computational and Theoretical Chemistry - Tập 1077 - Trang 74-79 - 2016
Jeffrey A. van Santen, Shaqil Rahemtulla, Michela Salamone, Massimo Bietti, Gino A. DiLabio
Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study
Computational and Theoretical Chemistry - Tập 1190 - Trang 112999 - 2020
Mohammed H. Mohammed, Falah H. Hanoon
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