Electron Flow in Reaction Mechanisms-Revealed from First Principles

Gerald Knizia; Johannes E. M. N. Klein

doi:10.1002/anie.201410637

Electron Flow in Reaction Mechanisms-Revealed from First Principles

Angewandte Chemie International Edition ◽

10.1002/anie.201410637 ◽

2015 ◽

Vol 54 (18) ◽

pp. 5518-5522 ◽

Cited By ~ 136

Author(s):

Gerald Knizia ◽

Johannes E. M. N. Klein

Keyword(s):

First Principles ◽

Reaction Mechanisms ◽

Electron Flow

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Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2 × 4) Surface: First-Principles Investigation of Reaction Mechanisms

The Journal of Physical Chemistry C ◽

10.1021/jp202469q ◽

2011 ◽

Vol 115 (29) ◽

pp. 14213-14218 ◽

Cited By ~ 1

Author(s):

Noboru Takeuchi ◽

Yosuke Kanai

Keyword(s):

First Principles ◽

Reaction Mechanisms

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Hydrogen generation by the reaction of H2O with Al2O3-based materials: a computational analysis

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05789a ◽

2015 ◽

Vol 17 (10) ◽

pp. 6834-6843 ◽

Cited By ~ 20

Author(s):

Yu-Huan Lu ◽

Hsin-Tsung Chen

Keyword(s):

First Principles ◽

Reaction Mechanisms ◽

Md Simulation ◽

Computational Analysis ◽

Hydrogen Generation

By combined DFT and first-principles MD simulation, we propose detailed reaction mechanisms for H2O splitting and hydrogen generation on Al2O3-based materials.

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Discharge Reaction Mechanisms in Na/FeS2 Batteries: First-Principles Calculations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.84.124709 ◽

2015 ◽

Vol 84 (12) ◽

pp. 124709 ◽

Cited By ~ 10

Author(s):

Hiroyoshi Momida ◽

Ayuko Kitajou ◽

Shigeto Okada ◽

Tomoki Yamashita ◽

Tamio Oguchi

Keyword(s):

First Principles ◽

Reaction Mechanisms ◽

First Principles Calculations ◽

Discharge Reaction

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First-Principles Assessment of H2S and H2O Reaction Mechanisms and the Subsequent Hydrogen Absorption on the CeO2(111) Surface

The Journal of Physical Chemistry C ◽

10.1021/jp205573v ◽

2012 ◽

Vol 116 (3) ◽

pp. 2411-2424 ◽

Cited By ~ 78

Author(s):

Dario Marrocchelli ◽

Bilge Yildiz

Keyword(s):

First Principles ◽

Reaction Mechanisms ◽

Hydrogen Absorption

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Atomistic Insights into the Reformation of CH4 with CO2 on Metal-Free gC3N4: Unraveling the Reaction Mechanisms Using First-Principles DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c06981 ◽

2021 ◽

Author(s):

Chen-Chen Er ◽

Jie-Yinn Tang ◽

Cheng-May Fung ◽

Lling-Lling Tan ◽

Nikhil V. Medhekar ◽

...

Keyword(s):

Dft Calculations ◽

First Principles ◽

Reaction Mechanisms ◽

Metal Free ◽

The Reformation

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Macromolecular crowding and its influence on possible reaction mechanisms in photosynthetic electron flow

Biochimica et Biophysica Acta (BBA) - Bioenergetics ◽

10.1016/j.bbabio.2007.03.007 ◽

2007 ◽

Vol 1767 (5) ◽

pp. 353-361 ◽

Cited By ~ 2

Author(s):

I.G. Tremmel ◽

E. Weis ◽

G.D. Farquhar

Keyword(s):

Reaction Mechanisms ◽

Electron Flow ◽

Macromolecular Crowding ◽

Photosynthetic Electron Flow

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First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support

Electrochimica Acta ◽

10.1016/j.electacta.2014.03.076 ◽

2014 ◽

Vol 140 ◽

pp. 225-231 ◽

Cited By ~ 36

Author(s):

Seung Hyo Noh ◽

Do Hyun Kwak ◽

Min Ho Seo ◽

Takeo Ohsaka ◽

Byungchan Han

Keyword(s):

Transition Metal ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Reaction Mechanisms ◽

Reduction Reaction ◽

First Principles Study ◽

Metal Support ◽

Doped Graphene

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(Invited) Electrocatalysis from First-Principles: Reaction Mechanisms and Ideas for Improved Materials

ECS Meeting Abstracts ◽

10.1149/ma2019-01/34/1800 ◽

2019 ◽

Keyword(s):

First Principles ◽

Reaction Mechanisms

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First-Principles Molecular Dynamics Study of Silicon-Based Ceramics: Different Tribochemical Reaction Mechanisms during the Running-in Period of Silicon Nitride and Silicon Carbide

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c04613 ◽

2020 ◽

Vol 124 (37) ◽

pp. 20079-20089

Author(s):

Yusuke Ootani ◽

Jingxiang Xu ◽

Koshi Adachi ◽

Momoji Kubo

Keyword(s):

Molecular Dynamics ◽

Silicon Carbide ◽

Silicon Nitride ◽

First Principles ◽

Reaction Mechanisms ◽

Tribochemical Reaction ◽

Silicon Based ◽

First Principles Molecular Dynamics

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First-Principles Prediction of the Electrochemical Stability and Reaction Mechanisms of Solid-State Electrolytes

JACS Au ◽

10.1021/jacsau.1c00228 ◽

2021 ◽

Author(s):

Tammo K. Schwietert ◽

Alexandros Vasileiadis ◽

Marnix Wagemaker

Keyword(s):

Solid State ◽

First Principles ◽

Reaction Mechanisms ◽

Electrochemical Stability ◽

Solid State Electrolytes

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