Density Functional Theory Study of the Properties of N−H···N, Noncooperativities, and Intermolecular Interactions in Lineartrans-Diazene Clusters up to Ten Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp061053r ◽

2006 ◽

Vol 110 (18) ◽

pp. 6178-6183 ◽

Author(s):

Hua-Jie Song ◽

He-Ming Xiao ◽

Hai-Shan Dong

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of Side Chains Effects on the Intermolecular Interactions and Electronic Structures of Small Molecular Acceptors for Organic Photovoltaics

Bulletin of the Korean Chemical Society ◽

10.1002/bkcs.10846 ◽

2016 ◽

Vol 37 (8) ◽

pp. 1244-1252 ◽

Author(s):

Eunji Ko ◽

Dongwook Kim

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Organic Photovoltaics ◽

Electronic Structures ◽

Density Functional ◽

Side Chains ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of intermolecular interactions of cyclic tetrazole dimers

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.07.023 ◽

2008 ◽

Vol 867 (1-3) ◽

pp. 78-84 ◽

Author(s):

Alireza Najafi Chermahini ◽

Aseyeh Ghaedi ◽

Abbas Teimouri ◽

Fariborz Momenbeik ◽

Hossein A. Dabbagh

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study on complexation processes and intermolecular interactions of triptycene-derived oxacalixarenes

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2502-6 ◽

2019 ◽

Vol 138 (9) ◽

Author(s):

Zishang Jia ◽

Hongdi Pang ◽

Hui Li ◽

Xueye Wang

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

The Journal of Chemical Physics ◽

10.1063/1.4938259 ◽

2016 ◽

Vol 144 (2) ◽

pp. 024701 ◽

Author(s):

Moritz Müller ◽

Katharina Diller ◽

Reinhard J. Maurer ◽

Karsten Reuter

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Study ◽

Free Base ◽

Functional Theory ◽

Interfacial Charge

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A thermodynamic and density functional theory study of intermolecular interactions between 2-methylaniline and some alkyl acrylates

Physics and Chemistry of Liquids ◽

10.1080/00319104.2020.1849207 ◽

2020 ◽

pp. 1-17

Author(s):

M. Chandra Sekhar

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Alkyl Acrylates

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Density functional theory study of electronic absorption spectra and intermolecular interactions of porphyrin–borate complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.06.017 ◽

2010 ◽

Vol 956 (1-3) ◽

pp. 26-32 ◽

Author(s):

Lan-Fen Wang ◽

Xian-Wei Meng ◽

Fang-Qiong Tang

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Intermolecular Interactions ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

Borate Complexes

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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