Electronic transport properties in the stable phase of a cumulene/B7/cumulene molecular bridge investigated using density functional theory and a tight-binding method

New Journal of Chemistry ◽

10.1039/c9nj02860a ◽

2019 ◽

Vol 43 (42) ◽

pp. 16515-16523 ◽

Author(s):

Mohammad Qasemnazhand ◽

Farhad Khoeini ◽

Sima Shekarforoush

Keyword(s):

Density Functional Theory ◽

Electronic Transport ◽

Density Functional ◽

Tight Binding ◽

Stable Phase ◽

Binding Parameters ◽

Functional Theory ◽

Tight Binding Method ◽

Homo Lumo ◽

Molecular Bridge

In this study, we first obtain the single-band tight-binding parameters of a B7 cluster in terms of matching the HOMO–LUMO levels obtained from density functional theory (DFT).

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Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

10.26434/chemrxiv.12720695 ◽

2020 ◽

Author(s):

Hugo Souza ◽

Antonio Chaves Neto ◽

Francisco Sousa ◽

Rodrigo Amorim ◽

Alexandre Reily Rocha ◽

...

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Electronic Properties ◽

Building Block ◽

Density Functional ◽

Tight Binding ◽

Water Molecules ◽

Confined Water ◽

Functional Theory ◽

Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

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A Protocol for Fast Prediction of Electronic and Optical Properties of Donor–Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b02391 ◽

2019 ◽

Vol 123 (23) ◽

pp. 4980-4989 ◽

Author(s):

Murat Mesta ◽

Jin Hyun Chang ◽

Suranjan Shil ◽

Kristian S. Thygesen ◽

Juan Maria Garcia Lastra

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Tight Binding Method ◽

Donor Acceptor ◽

Fast Prediction

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Further developments in the local-orbital density-functional-theory tight-binding method

Physical Review B ◽

10.1103/physrevb.64.195103 ◽

2001 ◽

Vol 64 (19) ◽

Author(s):

James P. Lewis ◽

Kurt R. Glaesemann ◽

Gregory A. Voth ◽

Jürgen Fritsch ◽

Alexander A. Demkov ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Tight Binding Method ◽

Orbital Density

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The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method

Journal of Computational Chemistry ◽

10.1002/jcc.10164 ◽

2002 ◽

Vol 23 (15) ◽

pp. 1404-1415 ◽

Author(s):

Li Xie ◽

Haiyan Liu

Keyword(s):

Density Functional Theory ◽

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Generalized Born ◽

Self Consistent ◽

Tight Binding Method ◽

Generalized Born Model

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Coupling of Hubbard fermions with phonons in La2 CuO4: A combined study using density-functional theory and the generalized tight-binding method

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2015.05.150 ◽

2015 ◽

Vol 648 ◽

pp. 258-264 ◽

Author(s):

E.I. Shneyder ◽

J. Spitaler ◽

E.E. Kokorina ◽

I.A. Nekrasov ◽

V.A. Gavrichkov ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Tight Binding Method

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Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

10.26434/chemrxiv.12720695.v1 ◽

2020 ◽

Author(s):

Hugo Souza ◽

Antonio Chaves Neto ◽

Francisco Sousa ◽

Rodrigo Amorim ◽

Alexandre Reily Rocha ◽

...

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Electronic Properties ◽

Building Block ◽

Density Functional ◽

Tight Binding ◽

Water Molecules ◽

Confined Water ◽

Functional Theory ◽

Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

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Edge-state signature in optical absorption of nanographenes: Tight-binding method and time-dependent density functional theory calculations

Physical Review B ◽

10.1103/physrevb.74.121409 ◽

2006 ◽

Vol 74 (12) ◽

Author(s):

Takahiro Yamamoto ◽

Tomoyuki Noguchi ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Density Functional ◽

Tight Binding ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Tight Binding Method ◽

Dependent Density

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Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

Journal of the Physical Society of Japan ◽

10.7566/jpsj.87.064802 ◽

2018 ◽

Vol 87 (6) ◽

pp. 064802

Author(s):

Takeo Fujiwara ◽

Shinya Nishino ◽

Susumu Yamamoto ◽

Takashi Suzuki ◽

Minoru Ikeda ◽

...

Keyword(s):

Density Functional Theory ◽

Total Energy ◽

Local Density Approximation ◽

Density Functional ◽

Local Density ◽

Tight Binding ◽

Density Approximation ◽

Functional Theory ◽

Tight Binding Method

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Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

The Journal of Physical Chemistry A ◽

10.1021/jp074167r ◽

2007 ◽

Vol 111 (42) ◽

pp. 10861-10873 ◽

Author(s):

Yang ◽

Haibo Yu ◽

Darrin York ◽

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Third Order ◽

Functional Theory ◽

Order Expansion ◽

The Density Functional Theory ◽

Self Consistent ◽

Tight Binding Method

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Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch9 ◽

2011 ◽

pp. 287-307 ◽

Author(s):

Marcus Elstner ◽

Michael Gaus

Keyword(s):

Density Functional Theory ◽

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Self Consistent ◽

Tight Binding Method ◽

Efficient Approximation

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