On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study

The Journal of Physical Chemistry B ◽

10.1021/jp065494m ◽

2006 ◽

Vol 110 (43) ◽

pp. 21651-21661 ◽

Author(s):

Eleonora Spanó ◽

Gloria Tabacchi ◽

Aldo Gamba ◽

Ettore Fois

Keyword(s):

First Principles ◽

First Principles Study

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First-Principles Study of ABO3: Role of the B–O Coulomb Repulsions for Ferroelectricity and Piezoelectricity

Ferroelectrics - Characterization and Modeling ◽

10.5772/17487 ◽

2011 ◽

Author(s):

Kaoru Miura

Keyword(s):

First Principles ◽

First Principles Study

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Role of heteroatoms in the adsorption of thiazole on Cu (1 1 1) surface: First principles study

Corrosion Science ◽

10.1016/j.corsci.2018.12.014 ◽

2019 ◽

Vol 148 ◽

pp. 171-177 ◽

Author(s):

Junwei Mao ◽

Xiaohong He ◽

Yongming Tang

Keyword(s):

First Principles ◽

First Principles Study

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First principles study of reactions in alucone growth: the role of the organic precursor

Dalton Transactions ◽

10.1039/d0dt01376e ◽

2020 ◽

Vol 49 (25) ◽

pp. 8710-8721

Author(s):

Arbresha Muriqi ◽

Michael Nolan

Keyword(s):

Molecular Mechanism ◽

First Principles ◽

Organic Precursor ◽

First Principles Study ◽

Inorganic Thin Films ◽

Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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Role of covalency in the ground-state properties of perovskite ruthenates: A first-principles study using local spin density approximations

Physical Review B ◽

10.1103/physrevb.73.235110 ◽

2006 ◽

Vol 73 (23) ◽

Author(s):

Kalobaran Maiti

Keyword(s):

Spin Density ◽

Ground State ◽

First Principles ◽

First Principles Study ◽

Ground State Properties

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Role of vacancies in the structural stability ofα−TiO: A first-principles study based on density-functional calculations

Physical Review B ◽

10.1103/physrevb.72.054117 ◽

2005 ◽

Vol 72 (5) ◽

Author(s):

Jesús Graciani ◽

Antonio Márquez ◽

Javier Fdez. Sanz

Keyword(s):

Structural Stability ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

First Principles Study

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Experimental and first-principles study of photoluminescent and optical properties of Na-doped CuAlO2: the role of the NaAl-2Na i complex

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/48/33/335102 ◽

2015 ◽

Vol 48 (33) ◽

pp. 335102 ◽

Author(s):

Ruijian Liu ◽

Yongfeng Li ◽

Bin Yao ◽

Zhanhui Ding ◽

Rui Deng ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Study

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Role of Lattice Strain and Defect Chemistry on the Oxygen Vacancy Migration at the (8% Y2O3-ZrO2) / SrTiO3 Hetero-Interface: A First Principles Study

ECS Meeting Abstracts ◽

10.1149/ma2009-02/12/1311 ◽

2009 ◽

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Lattice Strain ◽

Defect Chemistry ◽

First Principles Study ◽

Vacancy Migration

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Role of intrinsic dipole on photocatalytic water splitting for Janus MoSSe/nitrides heterostructure: A first-principles study

Progress in Natural Science Materials International ◽

10.1016/j.pnsc.2019.05.003 ◽

2019 ◽

Vol 29 (3) ◽

pp. 335-340 ◽

Author(s):

Wenjin Yin ◽

Bo Wen ◽

Qingxia Ge ◽

Daifeng Zou ◽

Ying Xu ◽

...

Keyword(s):

Water Splitting ◽

First Principles ◽

Photocatalytic Water Splitting ◽

First Principles Study

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Role of photoexcited electrons in hydrogen evolution from platinum co-catalysts loaded on anatase TiO2: a first-principles study

Journal of Materials Chemistry A ◽

10.1039/c3ta10249a ◽

2013 ◽

Vol 1 (22) ◽

pp. 6664 ◽

Author(s):

Adisak Boonchun ◽

Naoto Umezawa ◽

Takahisa Ohno ◽

Shuxin Ouyang ◽

Jinhua Ye

Keyword(s):

Hydrogen Evolution ◽

First Principles ◽

Anatase Tio2 ◽

Co Catalysts ◽

First Principles Study

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Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study

Physical Review B ◽

10.1103/physrevb.78.045411 ◽

2008 ◽

Vol 78 (4) ◽

Author(s):

N. Atodiresei ◽

V. Caciuc ◽

J.-H. Franke ◽

S. Blügel

Keyword(s):

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Bonding Mechanism ◽

First Principles Study

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