Electric Field Effect on Condensed-Phase Molecular Systems: V. Acid–Base Proton Transfer at the Interface of Molecular Films

2018 ◽  
Vol 122 (9) ◽  
pp. 4901-4907 ◽  
Author(s):  
Sunghwan Shin ◽  
Youngwook Park ◽  
Hani Kang ◽  
Heon Kang
Keyword(s):  
Electric Field ◽  
Proton Transfer ◽  
Condensed Phase ◽  
Field Effect ◽  
Electric Field Effect ◽  
Molecular Films ◽  
Acid Base ◽  
Molecular Systems

Electric field effect on the ground state proton transfer in the H-bonded HBDI complex: an implication of the green fluorescent protein

RSC Advances ◽  
2014 ◽  
Vol 4 (51) ◽  
pp. 26543-26551 ◽  
Author(s):  
Baotao Kang ◽  
Hongguang Liu ◽  
Du-Jeon Jang ◽  
Jin Yong Lee
Keyword(s):  
Green Fluorescent Protein ◽  
Electric Field ◽  
Proton Transfer ◽  
Ground State ◽  
First Principles ◽  
Field Effect ◽  
Fluorescent Protein ◽  
Electric Field Effect ◽  
First Principles Calculations ◽  
Green Fluorescent

In this paper, first-principles calculations were performed regarding the electric field effect on the ground state proton transfer (GSPT) in the H-bonded p-hydroxybenzylideneimidazolidinone (HBDI) network that represents the active site of the green fluorescent protein (GFP).

scholarly journals Quantum Study of Symmetrical/asymmetrical Chare/Energy Transfer in a Simple Candidate Molecular Switch

2021 ◽  
Author(s):  
Hamid Hadi ◽  
Reza Safari ◽  
Hamid Reza Shamlouei
Keyword(s):  
Electric Field ◽  
Field Effect ◽  
Energy Charge ◽  
Molecular Switch ◽  
Atomic Scale ◽  
Gold Electrodes ◽  
Electric Field Effect ◽  
Molecular Systems ◽  
New Horizons

Abstract Based on molecular nanoelectronic knowledge, field-effect molecular electronic devices can be designed for use in nano-circuits. Therefore, in this study, a candidate field-effect molecular switch (isolated, M, and non-isolated, Au-M-Au/Au4-M-Au4, molecular systems) is studied, using density function/pseudopotential model (DFT/LANL2DZ). This molecular switch's switching mechanism (ON/OFF) we performed by applying an external electric field-effect. In this regard, some computational studies related to this molecular switch's electronic/vibrational transfer properties were investigated. Also, used from the quantum theory of atoms in the molecule (QTAIM), Landauer's theory (LT), and energy/charge transfer mechanisms were used at the atomic scale to predict this molecular switch's voltage-current (IV) behavior. Analysis of these results showed that when the intensity of the applied electric field increases to 0.008 au, the molecular switch is in the ON state. In addition, the role of gold electrodes on some of the electronic/vibrational properties of this molecular switch was investigated. Analysis of the results showed that gold electrodes play an essential role in the local distribution of charge and intramolecular energy and, consequently, the I/V diagram of this molecular switch. It is expected that such quantum-based research (without using numerical methods such as Green's function methods) could open new horizons in the quantum study of molecular parts at the atomic-intramolecular scale.

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