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在“Elsevier电子期刊”中，命中：39条，耗时：0.0879577 秒

在所有数据库中总计命中：1,226条

1.Buckminster fullerene adhesion on graphene flakes: Numerical accuracy of dispersion corrected DFT

作者：Richard Kleingeld^a ; Jianyi Wang^b ; Matthias Lein^a ; ^c ; ^{matthias.lein@vuw.ac.nz" class="auth_mail" title="E-mail the corresponding author}

关键词：Fullerene ; Coronene ; Density functional theory ; van-der-Waals complexes ; Numerical accuracy

刊名：Polyhedron

出版年：2016

2.Can two H₂ molecules be inserted into C₆₀ - an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H₂@C₆₀ complex

作者：Grygoriy A. Dolgonos^a ; ^b ; ^{dolgonos@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Gilles H. Peslherbe^c

关键词：Computational chemistry ; Endohedral fullerene complexes ; Geometry optimization ; Vibrational frequencies ; Accurate quantum-chemistry calculations

刊名：Chemical Physics Letters

出版年：2016

3.Endohedral dibenzenechromium

作者：Roberto Salcedo ; ^{salcedo@unam.mx" class="auth_mail" title="E-mail the corresponding author}

关键词：Dibenzene chromium ; Endohedral complexes ; Theoretical simulations ; Large fullerene complexes ; Endo and exo isomers

刊名：Polyhedron

出版年：2015

4.B₄₀ fullerene: An efficient material for CO₂ capture, storage and separation

作者：Huilong Dong^a ; ¹ ; Bin Lin^a ; ¹ ; Keith Gilmore^a ; ^b ; Tingjun Hou^a ; Shuit-Tong Lee^a ; Youyong Li^a ; ^{yyli@suda.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：B40 fullerene ; Nanomaterials ; Density functional theory ; CO2 storage

刊名：Current Applied Physics

出版年：2015

5.Theoretical studies on the interaction of some endohedral fullerenes {[X@C₆₀]^{鈭?/sup> (X = F^{鈭?/sup>, Cl^{鈭?/sup>, Br^{鈭?/sup>) or [M@C₆₀] (M = Li, Na, K)} with [Al(H₂O)₆]³⁺ and [Mg(H₂O)₆]²⁺ cations}}}}

作者：Sadegh Salehzadeh ; ^{saleh@basu.ac.ir" class="auth_mail} ; Fereshteh Yaghoobi ; Mehdi Bayat

关键词：Theoretical study ; Interaction energy ; Endofullerene ; Hydrated metal ions

刊名：Computational and Theoretical Chemistry

出版年：15 April, 2014

6.A theoretical survey on the D_7d [84]fullerene, a fullerene with two heptagon rings

作者：Zahra Badri^a ; Cina Foroutan-Nejad^a ; ^b ; Parviz Rashidi-Ranjbar^a ; ^{ranjbar@khayam.ut.ac.ir}

关键词：Fullerene ; D7d point group ; DFT ; QTAIM ; Magnetizability ; Metallocenoid

刊名：Computational and Theoretical Chemistry

出版年：2013

7.Large face to face tetraphenylporphyrin/fullerene nanoaggregates. A DFT study

作者：Ulises Jim¨¦nez Castillo ; Patricia Guadarrama ; Serguei Fomine

关键词：Porphyrin ; Fullerene ; DFT ; Dispersion correction ; Reorganization energy

刊名：Organic Electronics

出版年：2013

8.The subtle effect of vdW interactions upon the C₆₀ fullerene structure

作者：Karol Struty艅ski ; Jos茅 A.N.F. Gomes

关键词：Fullerenes ; Dispersion ; vdW complexes ; DFT-D

刊名：Computational and Theoretical Chemistry

出版年：15 December, 2013

9.An investigation on the second-order NLO properties of novel cationic cyclometallated Ir(III) complexes of the type [Ir(2-phenylpyridine)₂(9-R-4,5-diazafluorene)]⁺ (R = H, fulleridene) and the related neutral complex with t

作者：Claudia Dragonetti^a ; ^b ; ^{claudia.dragonetti@unimi.it} ; Adriana Valore^b ; ^c ; Alessia Colombo^a ; ^b ; Stefania Righetto^a ; ^b ; Giovanni Rampinini^d ; Francesca Colombo^e ; Luca Rocchigiani^f ; Alceo Macchioni^f

关键词：Cyclometallated Iridium(III) complexes ; Diazafluorene ; Monoazafluorene ; Fullerene ; Nonlinear optical properties ; Diffusion NMR

刊名：Inorganica Chimica Acta

出版年：2012

10.TDDFT study on the second-order nonlinear optical properties of a series of mono- and di-nuclear [60]fullerene complexes

作者：Chun-Guang ; Liu^a ; ; ^b ; ; ^{liucg407@163.com} ; Xiao-Hui ; Guan^a ; Zhong-Min ; Su^b

关键词：Density functional theory ; Nonlinear optics ; Ferrocene ; Fullerene

刊名：Computational and Theoretical Chemistry

出版年：2011

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