全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:Agnieszka Kącka-Zych , Luis R. Domingo , Mar Ríos-Gutiérrez ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (11)Springer
摘要:The molecular mechanism of the decomposition reaction of nitroethyl benzoate (NEB) 1 yielding nitroethylene 2 and benzoic acid 3 has been studied within the Molecular Electron Density Theory (MEDT) using DFT methods at the B3LYP/6-31G(d) computational level. This decompositi...
作者:Ramón Alain Miranda-Quintana , Taewon David Kim , Carlos Cárdenas ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (12)Springer
摘要:We provide a new proof for Pearson’s hard/soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in its number of electrons. Instead, we use the more physically gr...
作者:Shuang He , Jucai Yang
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (8)Springer
摘要:The equilibrium geometries, electronic structures and electronic properties of PmSi n ( n = 3–10) clusters were systematically investigated using the ABCluster global search technique combined with density functional methods. The results revealed that the most st...
作者:Beibei Lin , Ge Tian , Yongjun Liu
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (9)Springer
摘要:The γ-elimination mechanism of l -methionine catalyzed by methionine γ-lyase was studied by employing the combined quantum mechanics and molecular (QM/MM) calculations. Based on the two crystal structures of methionine γ-lyase from Clostridium sporogenes and Citrobacter freu...
作者:José Manuel Guevara-Vela , Tomás Rocha-Rinza , Ángel Martín Pendás
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (5)Springer
摘要:The performance of the Møller–Plesset (MP2) method in its resolution of the identity (RI-MP2), and the chain of spheres exchange (RIJCOSX-MP2) variants within the Quantum Theory of Atoms in Molecules (QTAIM) wavefunction analyses is examined. We have obtained QTAIM descripto...
作者:Afshan Mohajeri , Nasim Hassani , S. Hosein Mousavipour
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (10)Springer
摘要:Owing to the catalytic performance of Ir4 cluster, proven in earlier experimental studies, we have investigated NO oxidation on the Ir4 by density functional theory calculations. The Langmuir–Hinshelwood (LH) mechanism is explored to gain insights into ...
作者:Chaoqing Zhang , Hui Yin , Xiaoling Luo ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (6)Springer
摘要:The possible aminolysis pathways of carbaryl are investigated by using the B3LYP/6-311++G(d,p), M06-2X/6-311++G(d,p) and MP2/6-311++G(d,p) levels. The uncatalyzed, base-catalyzed and water-catalyzed aminolyses are explored in our calculation. For each case, three alterative ...
作者:Yan Jia , Hong Xiao , Ying Li Li ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (6)Springer
摘要:The hydrolysis of substituted amidines XN′=CH–N(Y)2 (X = alkyl, nucleoside, aryl; Y = methyl, benzyl) is studied by use of computational techniques. For each substituted system, two possible pathways, N′-Path and N-Path, are considered, in which the proton tr...
作者:Yan Wang , Leilei Ping , Hongwei Song ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (5)Springer
摘要:The prototypical hydrogen abstraction reaction between hydrogen bromide and methyl was investigated using both the eight-dimensional quantum dynamics and quasi-classical trajectory methods. The dynamics calculations showed that the individual excitation of the CH3 symm...
作者:Xiaonan Wang , Haiyan Zhou , Zhi Yan ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (8)Springer
摘要:The well-dispersed single-metal atom with high activity on the support is the important prerequisite to the application of the single-atom catalysts (SACs). In this study, we find that the inexpensive metal, iron (Fe), onto boron (B)-doped graphene based on n – p codoping ap...

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