Optical properties of point defects in SiO2 from time-dependent density functional theory

Krishnan Raghavachari; Davide Ricci; Gianfranco Pacchioni

doi:10.1063/1.1423664

Optical properties of point defects in SiO2 from time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1423664 ◽

2002 ◽

Vol 116 (2) ◽

pp. 825-831 ◽

Cited By ~ 58

Author(s):

Krishnan Raghavachari ◽

Davide Ricci ◽

Gianfranco Pacchioni

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Point Defects ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Optical properties of dye sensitized TiO2 nanowires from time-dependent density functional theory

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201105241 ◽

2011 ◽

Vol 5 (8) ◽

pp. 259-261 ◽

Cited By ~ 3

Author(s):

Dick Hartmann Douma ◽

Ralph Gebauer

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Time Dependent ◽

Tio2 Nanowires ◽

Functional Theory ◽

Dye Sensitized ◽

Dependent Density

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Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp5016565 ◽

2014 ◽

Vol 118 (23) ◽

pp. 12450-12458 ◽

Cited By ~ 23

Author(s):

Giovanni Barcaro ◽

Luca Sementa ◽

Alessandro Fortunelli ◽

Mauro Stener

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Silver Nanoshells ◽

Dependent Density

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Time-Dependent Density Functional Theory Studies of Optical Properties of Au Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b05978 ◽

2015 ◽

Vol 119 (40) ◽

pp. 23127-23137 ◽

Cited By ~ 16

Author(s):

Gyun-Tack Bae ◽

Christine M. Aikens

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Au Nanoparticles ◽

Time Dependent ◽

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 ◽

Cited By ~ 4

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 ◽

Core Shell ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Synthesis, Structural, Time-Dependent Density-Functional Theory, Thermal Annealing and Optical Properties for Doped Polymer Nanostructured Thin Films as Optoelectronic Devices

Polymer Korea ◽

10.7317/pk.2021.45.4.541 ◽

2021 ◽

Vol 45 (4) ◽

pp. 541-551

Author(s):

Ahmed F. Al-Hossainy ◽

Mohamed Sh. Zoromba

Keyword(s):

Thin Films ◽

Density Functional Theory ◽

Optical Properties ◽

Thermal Annealing ◽

Density Functional ◽

Optoelectronic Devices ◽

Time Dependent ◽

Functional Theory ◽

Doped Polymer ◽

Dependent Density

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Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01060 ◽

2016 ◽

Vol 12 (3) ◽

pp. 1294-1304 ◽

Cited By ~ 12

Author(s):

Zhongwei Hu ◽

Jochen Autschbach ◽

Lasse Jensen

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Response Theory ◽

Third Order ◽

Functional Theory ◽

Dependent Density

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Electronic Structure and Optical Properties of Charged Oligofluorenes Studied by VIS/NIR Spectroscopy and Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp055785f ◽

2006 ◽

Vol 110 (12) ◽

pp. 5984-5993 ◽

Cited By ~ 33

Author(s):

Silvia Fratiloiu ◽

Ferdinand C. Grozema ◽

Yoshiko Koizumi ◽

Shu Seki ◽

Akinori Saeki ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Nir Spectroscopy ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Optical Properties of Triplex DNA from Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp304818s ◽

2012 ◽

Vol 116 (35) ◽

pp. 10693-10702 ◽

Cited By ~ 4

Author(s):

Tahereh Ghane ◽

Giorgia Brancolini ◽

Daniele Varsano ◽

Rosa Di Felice

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Time Dependent ◽

Triplex Dna ◽

Functional Theory ◽

Dependent Density

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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

ACS Omega ◽

10.1021/acsomega.0c01516 ◽

2020 ◽

Vol 5 (27) ◽

pp. 16654-16663

Author(s):

Paola Mocci ◽

Giuliano Malloci ◽

Andrea Bosin ◽

Giancarlo Cappellini

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Dependent Density

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Alloying effects on the optical properties ofGe1−xSixnanocrystals from time-dependent density functional theory and comparison with effective-medium theory

Physical Review B ◽

10.1103/physrevb.79.155440 ◽

2009 ◽

Vol 79 (15) ◽

Cited By ~ 4

Author(s):

Silvana Botti ◽

Hans-Christian Weissker ◽

Miguel A. L. Marques

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Effective Medium Theory ◽

Effective Medium ◽

Time Dependent ◽

Functional Theory ◽

Medium Theory ◽

Alloying Effects ◽

Dependent Density

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