Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

Xiancheng Zeng; Hao Hu; Xiangqian Hu; Aron J. Cohen; Weitao Yang

doi:10.1063/1.2832946

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

The Journal of Chemical Physics ◽

10.1063/1.2832946 ◽

2008 ◽

Vol 128 (12) ◽

pp. 124510 ◽

Cited By ~ 48

Author(s):

Xiancheng Zeng ◽

Hao Hu ◽

Xiangqian Hu ◽

Aron J. Cohen ◽

Weitao Yang

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Transfer Process ◽

Quantum Mechanical ◽

Electron Transfer Process ◽

Mechanical Simulation

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Switching magnetic interactions in the NiFe Prussian Blue Analogue: an ab initio inspection

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00662c ◽

2014 ◽

Vol 16 (20) ◽

pp. 9509-9514 ◽

Cited By ~ 3

Author(s):

Tim Krah ◽

Nadia Ben Amor ◽

Vincent Robert

Keyword(s):

Electron Transfer ◽

Wave Function ◽

Ab Initio ◽

Prussian Blue ◽

Transfer Process ◽

P Wave ◽

Magnetic Interactions ◽

Electron Transfer Process ◽

Prussian Blue Analogue ◽

Cluster Calculations

Wave function embedded cluster calculations are performed to stress a cation-coupled electron transfer process in the NiFe Prussian Blue Analogue.

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Advancing the fundamental understanding and practical applications of photo-bioelectrocatalysis

Chemical Communications ◽

10.1039/d0cc02672g ◽

2020 ◽

Vol 56 (61) ◽

pp. 8553-8568 ◽

Cited By ~ 2

Author(s):

Matteo Grattieri ◽

Kevin Beaver ◽

Erin M. Gaffney ◽

Fangyuan Dong ◽

Shelley D. Minteer

Keyword(s):

Electron Transfer ◽

Transfer Process ◽

Electrochemical Methods ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Electron Transfer Process ◽

Photoexcited Electron ◽

Practical Applications ◽

Fundamental Understanding

Combination of electrochemical methods, quantum mechanical calculations, bioinformatics, and bioengineering allows understanding the photoexcited electron transfer process and set the basis for artificially tuning photo-bioelectrocatalysis.

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The theoretical scale method and ab initio calculation of structural reorganization energy for diatomic hydrides of first row elements in electron transfer process

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80069-3 ◽

1994 ◽

Vol 309 (2) ◽

pp. 121-135 ◽

Cited By ~ 20

Author(s):

Yuxiang Bu

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Transfer Process ◽

Ab Initio Calculation ◽

Reorganization Energy ◽

Structural Reorganization ◽

Electron Transfer Process ◽

Scale Method

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Ab initio study of the structural reorganization of AH2 (A = B, C, N, O) molecules in a gaseous-phase electron transfer process

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)85008-9 ◽

1994 ◽

Vol 313 (2) ◽

pp. 275-282 ◽

Cited By ~ 14

Author(s):

Yuxiang Bu ◽

Baoan Wang

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Transfer Process ◽

Gaseous Phase ◽

Ab Initio Study ◽

Structural Reorganization ◽

Electron Transfer Process

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Reductive elimination reaction of β-nitrosulfones via one electron transfer process. A new synthetic method for the preparation ofα,β-unsaturated nitriles and esters

Tetrahedron Letters ◽

10.1016/s0040-4039(01)85389-2 ◽

1978 ◽

Vol 19 (8) ◽

pp. 763-764 ◽

Cited By ~ 11

Author(s):

Noboru Ono ◽

Rui Tamura ◽

Jun-ichi Hayami ◽

Aritsune Kaji

Keyword(s):

Electron Transfer ◽

Transfer Process ◽

Reductive Elimination ◽

Synthetic Method ◽

Elimination Reaction ◽

Electron Transfer Process

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Photosynthesis-Inspired Effective Light-Gated Nanofluidic Diode Based on the Electron-Transfer Process

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c02107 ◽

2021 ◽

Author(s):

Yanglei Xu ◽

Sheng Chen ◽

Feng Xu

Keyword(s):

Electron Transfer ◽

Transfer Process ◽

Electron Transfer Process

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Electron transfer process in cytochrome oxidase after pulse radiolysis

Journal of Biological Chemistry ◽

10.1016/s0021-9258(18)83138-6 ◽

1989 ◽

Vol 264 (14) ◽

pp. 7976-7980 ◽

Cited By ~ 2

Author(s):

K Kobayashi ◽

H Une ◽

K Hayashi

Keyword(s):

Electron Transfer ◽

Cytochrome Oxidase ◽

Transfer Process ◽

Pulse Radiolysis ◽

Electron Transfer Process

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The borderline between the classical and the electron transfer process in nitration by the nitronium ion

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39890000244 ◽

1989 ◽

pp. 244 ◽

Cited By ~ 7

Author(s):

James F. Johnston ◽

John H. Ridd ◽

John P. B. Sandall

Keyword(s):

Electron Transfer ◽

Transfer Process ◽

Electron Transfer Process

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REACTION MECHANISM OF ONE-POT SYNTHESIS OF POLYCYCLIC QUINONES —DIRECT EVIDENCE OF PHOTO-INDUCED ELECTRON TRANSFER PROCESS

Chemistry Letters ◽

10.1246/cl.1983.843 ◽

1983 ◽

Vol 12 (6) ◽

pp. 843-844 ◽

Cited By ~ 1

Author(s):

Kazuhiro Maruyama ◽

Seiji Tai ◽

Tetsuo Otsuki

Keyword(s):

Electron Transfer ◽

Reaction Mechanism ◽

Transfer Process ◽

Direct Evidence ◽

Electron Transfer Process ◽

One Pot ◽

One Pot Synthesis ◽

Photo Induced Electron Transfer

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Thionine–graphene oxide covalent hybrid and its interaction with light

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01267e ◽

2017 ◽

Vol 19 (22) ◽

pp. 14412-14423 ◽

Cited By ~ 6

Author(s):

Ewelina Krzyszkowska ◽

Justyna Walkowiak-Kulikowska ◽

Sven Stienen ◽

Aleksandra Wojcik

Keyword(s):

Electron Transfer ◽

Graphene Oxide ◽

Excited State ◽

Transfer Process ◽

Singlet Excited State ◽

Functionalized Graphene ◽

Electron Transfer Process ◽

Functionalized Graphene Oxide ◽

Back Electron Transfer

Quenching of the thionine singlet excited state in covalently functionalized graphene oxide with an efficient back electron transfer process.

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