Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c03442 ◽

2022 ◽

pp. 427-432

Author(s):

Fuxiang He ◽

Xinguo Ren ◽

Jun Jiang ◽

Guozhen Zhang ◽

Lixin He

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Light Field ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of Chemical Physics ◽

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

Dependent Density

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ODE integration schemes for plane-wave real-time time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5056258 ◽

2019 ◽

Vol 150 (1) ◽

pp. 014101 ◽

Author(s):

Daniel A. Rehn ◽

Yuan Shen ◽

Marika E. Buchholz ◽

Madan Dubey ◽

Raju Namburu ◽

...

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Integration Schemes ◽

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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Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

Chemistry Letters ◽

10.1246/cl.2010.407 ◽

2010 ◽

Vol 39 (4) ◽

pp. 407-409 ◽

Author(s):

Tomoko Akama ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Core Excitations ◽

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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Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00589 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4779-4790 ◽

Author(s):

Tuomas P. Rossi ◽

Mikael Kuisma ◽

Martti J. Puska ◽

Risto M. Nieminen ◽

Paul Erhart

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Efficient Tool ◽

Functional Theory ◽

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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