Time-dependent Density Functional Theory Study on the Hydrogen-bonded Dimers Formed by Gauche-1PA and Trans-1PA

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201100205 ◽

2012 ◽

Vol 59 (4) ◽

pp. 494-499 ◽

Author(s):

Peng Song ◽

Yong-Hua Zhu ◽

Yong-Qing Li ◽

Yong Ding ◽

Feng-Cai Ma

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density ◽

Hydrogen Bonded

Download Full-text

Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide

Journal of Cluster Science ◽

10.1007/s10876-011-0406-2 ◽

2011 ◽

Vol 22 (3) ◽

pp. 501-511 ◽

Author(s):

Jiazuo Zhang ◽

Guangyan Zhao ◽

Ruizhou Li ◽

Dongyu Hou

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited State ◽

Dependent Density ◽

Hydrogen Bonded

Download Full-text

Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Journal of Luminescence ◽

10.1016/j.jlumin.2011.06.006 ◽

2011 ◽

Vol 131 (11) ◽

pp. 2279-2285 ◽

Author(s):

Se Wang ◽

Ce Hao ◽

Zhanxian Gao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density ◽

Hydrogen Bonded

Download Full-text

Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol

Journal of Computational Chemistry ◽

10.1002/jcc.20957 ◽

2008 ◽

Vol 29 (12) ◽

pp. 2010-2017 ◽

Author(s):

Guang-Jiu Zhao ◽

Ke-Li Han

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density ◽

Hydrogen Bonded

Download Full-text

Time-dependent density functional theory study on the absorption spectrum of Coumarin 102 and its hydrogen-bonded complexes

Journal of Computational Chemistry ◽

10.1002/jcc.21632 ◽

2010 ◽

Vol 32 (3) ◽

pp. 545-553 ◽

Author(s):

Wenwei Zhao ◽

Yihong Ding ◽

Qiying Xia

Keyword(s):

Density Functional Theory ◽

Absorption Spectrum ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Coumarin 102 ◽

Dependent Density ◽

Bonded Complexes ◽

Hydrogen Bonded

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text