A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters

Advances in Quantum Chemistry - Advances in Quantum Chemistry: Ratner Volume ◽

10.1016/bs.aiq.2017.01.001 ◽

2017 ◽

pp. 117-145 ◽

Author(s):

Adam P. Ashwell ◽

Mark A. Ratner ◽

George C. Schatz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ag Nanoclusters ◽

Dependent Density

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Vibronic spectra of the lower excited singlet states of styrene: A Time Dependent Density Functional Theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2006.12.103 ◽

2007 ◽

Vol 435 (4-6) ◽

pp. 224-229 ◽

Author(s):

Mattijs de Groot ◽

Wybren Jan Buma

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Excited Singlet ◽

Functional Theory ◽

Vibronic Spectra ◽

Singlet States ◽

Excited Singlet States ◽

Dependent Density

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Time-Dependent Density Functional Theory Study of the Luminescence Properties of Gold Phosphine Thiolate Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp5104033 ◽

2015 ◽

Vol 119 (14) ◽

pp. 3337-3347 ◽

Author(s):

Emilie B. Guidez ◽

Christine M. Aikens

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Luminescence Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Thiolate Complexes ◽

Dependent Density

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Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

Physical Review B ◽

10.1103/physrevb.86.241404 ◽

2012 ◽

Vol 86 (24) ◽

Author(s):

Jun Yan ◽

Karsten W. Jacobsen ◽

Kristian S. Thygesen

Keyword(s):

Density Functional Theory ◽

Surface Plasmons ◽

Noble Metal ◽

Metal Surfaces ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO2 core-shell nano-crystals: A (time dependent)density functional theory study

Journal of Applied Physics ◽

10.1063/1.4945392 ◽

2016 ◽

Vol 119 (14) ◽

pp. 144302 ◽

Author(s):

Sanaz Nazemi ◽

Mahdi Pourfath ◽

Ebrahim Asl Soleimani ◽

Hans Kosina

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Shell Thickness ◽

Time Dependent ◽

Oxide Shell ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study

Physical Review A ◽

10.1103/physreva.72.062714 ◽

2005 ◽

Vol 72 (6) ◽

Author(s):

Valdemir Ludwig ◽

Prasanta K. Mukherjee ◽

Kaline Coutinho ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Liquid Helium ◽

Density Functional ◽

Sequential Monte Carlo ◽

Spectral Shift ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory study of electronic spectrum property for carbazolyl–pyridinyl alternating copolymers

International Journal of Quantum Chemistry ◽

10.1002/qua.21226 ◽

2006 ◽

Vol 107 (4) ◽

pp. 937-945 ◽

Author(s):

Hanlu Wang ◽

Xueye Wang ◽

Ling Wang ◽

Hengliang Wang ◽

Aihong Liu

Keyword(s):

Density Functional Theory ◽

Electronic Spectrum ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Alternating Copolymers ◽

Dependent Density

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Twisted intramolecular charge transfer: A time-dependent density functional theory study on the sensing mechanism of a Schiff base sensor for fluoride

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136894 ◽

2020 ◽

Vol 738 ◽

pp. 136894 ◽

Author(s):

Dong Liu ◽

Lei Shi ◽

Shu-Huan Gao ◽

Yu-Heng Wu ◽

Guang-Yue Li ◽

...

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Twisted Intramolecular Charge Transfer ◽

Dependent Density

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Comparison of the strong-field ionization ofN2andF2: A time-dependent density-functional-theory study

Physical Review A ◽

10.1103/physreva.83.013409 ◽

2011 ◽

Vol 83 (1) ◽

Author(s):

Xi Chu ◽

Melissa McIntyre

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Strong Field ◽

Time Dependent ◽

Field Ionization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Strong Field Ionization ◽

Dependent Density

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Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllideaand Pheophorbideain Solvents

The Journal of Physical Chemistry B ◽

10.1021/jp805804r ◽

2009 ◽

Vol 113 (14) ◽

pp. 4817-4825 ◽

Author(s):

Zheng-wang Qu ◽

Hui Zhu ◽

Volkhard May ◽

Reinhard Schinke

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Density Functional Theory Study ◽

Excitation Spectra ◽

Functional Theory ◽

Dependent Density

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