会议论文

1 Simulation of the structure and electronic properties of fluorographene polymorphs formed on the basis of 4-8 graphene [会议论文]

作者:Belenkov, M.E.^1, Chernov, V.M.^1, Belenkov, E.A.^1

关键词:Ab initio calculations;Calculated values;...

会议举办机构:Chelyabinsk State University, Bratiev Kashirinykh Str., 129, Chelyabinsk

会议时间:2019

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2 Quantum chemical calculation of imidization mechanism of polyamic acid [会议论文]

作者:Gu, H.Y.^1;Song, L.X.^1;Zhang, J.L.^1;等

关键词:Activation barriers;Density functional theory methods;...

会议举办机构:Key Laboratory of Inorganic Coating Materials CAS, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai

会议时间:2018

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3 Theoretical studies on bond dissociation enthalpies for model compounds of typical plastic polymers [会议论文]

作者:Huang, J.B.^1;Zeng, G.S.^2;Li, X.S.^3;等

关键词:Bond dissociation enthalpies;Concerted reactions;...

会议举办机构:School of Mechatronics Engineering, Guizhou Minzu University, Guiyang

会议时间:2018

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4 The computation parameters optimizations for electronic structure calculation of LiPbl3 perovskite by the density functional theory method [会议论文]

作者:Pitriana, P.^1,2;Wungu, T.D.K.^3;Herman, H.^2;等

关键词:Density functional theory methods;Electronic structure calculations;...

会议举办机构:Physics of Photonics and Magnetism Research Division, Physics Program Study, Faculty of Mathematics and Natural Sciences, Bandung Institute of Technology, Jl. Ganesha 10, Bandung

会议时间:2018

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5 Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations [会议论文]

作者:Salim, Haydar A. Mohammad^1, Abdallah, Hassan H.^2, Ramasami, P.^3

关键词:Conformation analysis;Density functional theory methods;...

会议举办机构:Chemistry Department, College of Science, University of Zahko, Duhok, Iraq^1

会议时间:2018

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6 Diamond-like phase formed of carbon C24 clusters [会议论文]

作者:Greshnyakov, V.A.^1, Belenkov, E.A.^1

关键词:Band gap width;Cohesive energies;...

会议举办机构:Physics Department, Chelyabinsk State University, Chelyabinsk

会议时间:2018

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