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

Moritz Müller; Katharina Diller; Reinhard J. Maurer; Karsten Reuter

doi:10.1063/1.4938259

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 ◽

Cited By ~ 18

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 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 ◽

Cited By ~ 1

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 ◽

Cited By ~ 13

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) ◽

Cited By ~ 1

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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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 ◽

Cited By ~ 8

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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Strong coupling of the single excitations in the Q-like bands of phenylene-linked free-base and zinc bacteriochlorin dimers: A time-dependent density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1461815 ◽

2002 ◽

Vol 116 (15) ◽

pp. 6541-6548 ◽

Cited By ~ 23

Author(s):

Yoichi Yamaguchi ◽

Shiyoshi Yokoyama ◽

Shinro Mashiko

Keyword(s):

Density Functional Theory ◽

Strong Coupling ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Free Base ◽

Functional Theory ◽

Dependent Density

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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 vibronic structure of the first absorption Qx band in free-base porphin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.10.047 ◽

2006 ◽

Vol 65 (2) ◽

pp. 308-323 ◽

Cited By ~ 60

Author(s):

Boris Minaev ◽

Yan-Hua Wang ◽

Chuan-Kui Wang ◽

Yi Luo ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Free Base ◽

Functional Theory ◽

Vibronic Structure

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One- and two-photon Absorptions in asymmetrically substituted free-base porphyrins: A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.2838776 ◽

2008 ◽

Vol 128 (7) ◽

pp. 074302 ◽

Cited By ~ 4

Author(s):

Prakash Chandra Jha ◽

Boris Minaev ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Free Base ◽

Functional Theory ◽

Two Photon

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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 ◽

Cited By ~ 6

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 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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