Computational and Theoretical Chemistry

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Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT
Computational and Theoretical Chemistry - Tập 1090 - Trang 34-40 - 2016
Jaber Jahanbin Sardroodi, Anavar Jalalinia, Alireza Rastkar Ebrahimzadeh
A theoretical study of the photophysical properties of coumarin-carbohydrazone and coumarin-thiocarbohydrazone
Computational and Theoretical Chemistry - Tập 1199 - Trang 113213 - 2021
Yong Xia, Dan Xie, Aixiang Xu, Sha Ding, Changrong Liu
The 2H+/2e− free radical scavenging mechanisms of uric acid: thermodynamics of NH bond cleavage
Computational and Theoretical Chemistry - Tập 1077 - Trang 2-10 - 2016
Ana Amić, Zoran Marković, Jasmina M. Dimitrić Marković, Bono Lučić, Višnja Stepanić, Dragan Amić
Molecular modeling reveals the inhibition mechanism and binding mode of ursolic acid to TLR4-MD2
Computational and Theoretical Chemistry - Tập 1123 - Trang 73-78 - 2018
Xiaodi Niu, Yiding Yu, Hui Guo, Yanan Yang, Guizhen Wang, Lin Sun, Yawen Gao, Zhiling Yu, Hongsu Wang
Quantum dynamics study on the exchange H+OH+ reaction
Computational and Theoretical Chemistry - Tập 1012 - Trang 1-7 - 2013
Wenwu Xu, Wenliang Li, Peiyu Zhang
Push–pull effect on the electronic, optical and charge transport properties of the benzo[2,3-b]thiophene derivatives as efficient multifunctional materials
Computational and Theoretical Chemistry - Tập 1031 - Trang 76-82 - 2014
Ahmad Irfan, Abdullah G. Al-Sehemi, Mohammad Sultan Al-Assiri
Probing the electronic structures and properties of neutral and charged CaSin- (n= 2–10) clusters using Gaussian-3 theory
Computational and Theoretical Chemistry - Tập 976 - Trang 141-147 - 2011
Hongmei Ning, Hongwei Fan, Jucai Yang
Modeling and simulation of carbon nanotube amino-acid sensor: A first-principles study
Computational and Theoretical Chemistry - Tập 1204 - Trang 113402 - 2021
M. Shunaid Parvaiz, Khurshed A. Shah, H. Alrobei, G.N. Dar, Farooq A. Khanday, S. Muzaffar Ali Andrabi, Rabia Hamid
Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces
Computational and Theoretical Chemistry - Tập 1070 - Trang 108 - 2015
Lousada Cláudio M., Jonsson Mats, Brinck Tore
We have employed density functional theory (DFT) calculations using the PBE0 functional to study the reaction of decomposition of H2O2 on clusters of: ZrO2, TiO2, Y2O3, Fe2O3, CeO2, CuO, Al2O3, NiO2, PdO2 and Gd2O3. The formation of the products of decomposition of H2O2 and their binding onto these oxides are discussed. The obtained energy barriers for H2O2 decomposition deviate from experimental ... hiện toàn bộ
#Catalysis #Transition metal oxide #Surface #Reactivity descriptors #Hydrogen peroxide #Decomposition
On the molecular and electronic structure of GaO4
Computational and Theoretical Chemistry - Tập 964 - Trang 324-328 - 2011
Edet F. Archibong, Ponnadurai Ramasami
Tổng số: 2,111   
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