Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study

Structure Theory

Berry Phases in Electronic Structure Theory

10.1017/9781316662205 ◽

2018 ◽

Cited By ~ 81

Author(s):

David Vanderbilt

Keyword(s):

Electronic Structure ◽

Structure Theory ◽

Berry Phases

Electronic structure modulation with ultrafine Fe3O4 nanoparticles on 2D Ni-based metal-organic framework layers for enhanced oxygen evolution reaction

Journal of Energy Chemistry ◽

10.1016/j.jechem.2021.05.030 ◽

2021 ◽

Author(s):

Wei Huang ◽

Chao Peng ◽

Jing Tang ◽

Fangyuan Diao ◽

Murat Nulati Yesibolati ◽

...

Keyword(s):

Electronic Structure ◽

Oxygen Evolution ◽

Fe3o4 Nanoparticles ◽

Metal Organic Framework ◽

Metal Organic ◽

Structure Modulation ◽

Organic Framework

Electronic structure modulation of nickel hydroxide and tungsten nanoparticles for fast structure transformation and enhanced Oxygen Evolution Reaction activity

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129403 ◽

2021 ◽

pp. 129403

Author(s):

Taeoh Kang ◽

Kwanwoo Kim ◽

Myeongjin Kim ◽

Jooheon Kim

Keyword(s):

Electronic Structure ◽

Oxygen Evolution ◽

Nickel Hydroxide ◽

Structure Transformation ◽

Structure Modulation ◽

Tungsten Nanoparticles ◽

And Tungsten

ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

ChemInform ◽

10.1002/chin.201348274 ◽

2013 ◽

Vol 44 (48) ◽

pp. no-no

Author(s):

Manikandan Paranjothy ◽

Rui Sun ◽

Yu Zhuang ◽

William L. Hase

Keyword(s):

Electronic Structure ◽

Structure Theory ◽

Chemical Dynamics ◽

Quasiclassical Trajectories ◽

Dynamics Simulations

Low Ru Loading RuO2/(Co,Mn)3O4 Nanocomposite with Modulated Electronic Structure for Efficient Oxygen Evolution Reaction in Acid

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2021.120442 ◽

2021 ◽

pp. 120442

Author(s):

Siqi Niu ◽

Xiang-Peng Kong ◽

Siwei Li ◽

Yuanyuan Zhang ◽

Jie Wu ◽

...

Keyword(s):

Electronic Structure ◽

Oxygen Evolution ◽

Oxygen Evolution Reaction

A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Cited By ~ 5

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Boys Function

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chemical Reviews ◽

10.1021/acs.chemrev.5b00648 ◽

2016 ◽

Vol 116 (9) ◽

pp. 5567-5613 ◽

Cited By ~ 172

Author(s):

Gregory J. O. Beran

Keyword(s):

Electronic Structure ◽

Molecular Crystals ◽

Structure Theory

Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid

The European Physical Journal B ◽

10.1140/epjb/e2018-90242-2 ◽

2018 ◽

Vol 91 (10) ◽

Cited By ~ 1

Author(s):

Ralph Gebauer ◽

Morrel H. Cohen ◽

Roberto Car

Keyword(s):

Electronic Structure ◽

Structure Theory ◽

Cooper Pairing

Modulating the Electronic Structure of Porous Nanocubes Derived from Trimetallic Metal–Organic Frameworks to Boost Oxygen Evolution Reaction Performance

Chemistry - An Asian Journal ◽

10.1002/asia.201900871 ◽

2019 ◽

Vol 14 (19) ◽

pp. 3357-3362 ◽

Cited By ~ 1

Author(s):

Mengting Lu ◽

Xigaogang Yang ◽

Yuwen Li ◽

Zhenwang Zhu ◽

Yuhang Wu ◽

...

Keyword(s):

Electronic Structure ◽

Oxygen Evolution ◽

Metal Organic Frameworks ◽

Metal Organic ◽

Reaction Performance

Electronic structure theory for small metallic particles

Heterogeneous Atmospheric Chemistry - Geophysical Monograph Series ◽

10.1029/gm026p0077 ◽

1982 ◽

pp. 77-86

Author(s):

R. P. Messmer

Keyword(s):

Electronic Structure ◽

Structure Theory ◽

Metallic Particles