Conductance of Stretching Oligothiophene Single-Molecule Junctions: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/jp209671v ◽

2011 ◽

Vol 115 (50) ◽

pp. 25105-25108 ◽

Author(s):

Y.-H. Tang ◽

V. M. K. Bagci ◽

Jing-Han Chen ◽

Chao-Cheng Kaun

Keyword(s):

Single Molecule ◽

First Principles ◽

First Principles Study ◽

Single Molecule Junctions

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First-principles study on photoswitching behavior and negative differential resistance in single molecule junction

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.05.040 ◽

2017 ◽

Vol 1115 ◽

pp. 185-189 ◽

Author(s):

Baoan Bian ◽

Yapeng Zheng ◽

Peipei Yuan ◽

Bin Liao ◽

Wei Chen ◽

...

Keyword(s):

Single Molecule ◽

First Principles ◽

Negative Differential Resistance ◽

Differential Resistance ◽

First Principles Study ◽

Molecule Junction ◽

Single Molecule Junction

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First-principles study on quantum-transport properties of single molecule depending on adsorption conditions

Computer Physics Communications ◽

10.1016/j.cpc.2010.07.032 ◽

2011 ◽

Vol 182 (1) ◽

pp. 103-105 ◽

Author(s):

Yoshiyuki Egami ◽

Keita Yamada

Keyword(s):

Transport Properties ◽

Quantum Transport ◽

Single Molecule ◽

First Principles ◽

First Principles Study

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Electrostatic and dynamical effects of an aqueous solution on the zero-bias conductance of a single molecule: A first-principles study

Physical Review B ◽

10.1103/physrevb.80.073409 ◽

2009 ◽

Vol 80 (7) ◽

Author(s):

Arihiro Tawara ◽

Tomofumi Tada ◽

Satoshi Watanabe

Keyword(s):

Aqueous Solution ◽

Single Molecule ◽

First Principles ◽

Zero Bias ◽

First Principles Study ◽

Zero Bias Conductance

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First-Principles Study of Electron Transport through the Single-Molecule MagnetMn12

Physical Review Letters ◽

10.1103/physrevlett.102.246801 ◽

2009 ◽

Vol 102 (24) ◽

Author(s):

Salvador Barraza-Lopez ◽

Kyungwha Park ◽

Víctor García-Suárez ◽

Jaime Ferrer

Keyword(s):

Electron Transport ◽

Single Molecule ◽

First Principles ◽

First Principles Study

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First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule

The Journal of Chemical Physics ◽

10.1063/1.3447380 ◽

2010 ◽

Vol 132 (21) ◽

pp. 214703 ◽

Author(s):

Y. Min ◽

K. L. Yao ◽

H. H. Fu ◽

Z. L. Liu ◽

Q. Li

Keyword(s):

Charge Distribution ◽

Single Molecule ◽

First Principles ◽

Negative Differential Resistance ◽

Differential Resistance ◽

First Principles Study

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First-principles study of a single-molecule magnetMn12monolayer on the Au(111) surface

Physical Review B ◽

10.1103/physrevb.76.224413 ◽

2007 ◽

Vol 76 (22) ◽

Author(s):

Salvador Barraza-Lopez ◽

Michael C. Avery ◽

Kyungwha Park

Keyword(s):

Single Molecule ◽

First Principles ◽

First Principles Study

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First-principles interpretation of electron transport through single-molecule junctions using molecular dynamics of electron attached states

Molecular Physics ◽

10.1080/00268976.2021.1999518 ◽

2021 ◽

Author(s):

Dávid P. Jelenfi ◽

Attila Tajti ◽

Péter G. Szalay

Keyword(s):

Molecular Dynamics ◽

Electron Transport ◽

Single Molecule ◽

First Principles ◽

Single Molecule Junctions

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First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions

Physical Review B ◽

10.1103/physrevb.91.165419 ◽

2015 ◽

Vol 91 (16) ◽

Author(s):

Marius Bürkle ◽

Thomas J. Hellmuth ◽

Fabian Pauly ◽

Yoshihiro Asai

Keyword(s):

Single Molecule ◽

First Principles ◽

Figure Of Merit ◽

First Principles Calculation ◽

Thermoelectric Figure Of Merit ◽

Thermoelectric Figure ◽

Single Molecule Junctions

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Thermoelectricity in B80-based single-molecule junctions: First-principles investigation

Frontiers of Physics ◽

10.1007/s11467-018-0865-0 ◽

2018 ◽

Vol 14 (2) ◽

Author(s):

Ying-Xiang Zhen ◽

Ming Yang ◽

Rui-Ning Wang

Keyword(s):

Single Molecule ◽

First Principles ◽

Single Molecule Junctions

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First principles study of sarin nerve gas adsorption on graphene nanoribbon with single molecule resolution

Materials Today Proceedings ◽

10.1016/j.matpr.2020.05.574 ◽

2020 ◽

Vol 28 ◽

pp. 1985-1989

Author(s):

Harmandar Kaur ◽

Deep Kamal Kaur Randhawa ◽

Mamta Khosla ◽

R.K. Sarin

Keyword(s):

Single Molecule ◽

First Principles ◽

Gas Adsorption ◽

Graphene Nanoribbon ◽

First Principles Study ◽

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