In-situ quantification and density functional theory elucidation of phase transformation in carbon steel during quenching and partitioning

Au-doped SrTiO3 perovskite oxide catalyst (Sr0.995Au0.005TiO3-δ) has been designed and synthesized based on thermodynamic analysis and density functional theory calculations. During reduction, Au nanoparticles with an average diameter of 2...

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Mechanism of NH3–Selective Catalytic Reduction (SCR) of NO/NO2 (Fast SCR) over Cu-CHA Zeolites Studied by In Situ/Operando Infrared Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c06651 ◽

2021 ◽

Author(s):

Chong Liu ◽

Grazia Malta ◽

Hiroe Kubota ◽

Takashi Toyao ◽

Zen Maeno ◽

...

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Functional Theory ◽

Scr Of No ◽

Fast Scr

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In Situ Electrochemical Atomic Force Microscopy and Auger Electro Spectroscopy Study on the Passive Film Structure of 2024‐T3 Aluminum Alloy Combined with a Density Functional Theory Calculation

Advanced Engineering Materials ◽

10.1002/adem.201900386 ◽

2019 ◽

Vol 21 (12) ◽

pp. 1900386 ◽

Cited By ~ 3

Author(s):

Ni Li ◽

Chaofang Dong ◽

Chen Man ◽

Jizheng Yao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Film Structure ◽

Spectroscopy Study ◽

Functional Theory ◽

Force Microscopy ◽

Atomic Force ◽

Theory Calculation

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Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

Chemistry of Materials ◽

10.1021/acs.chemmater.7b00096 ◽

2017 ◽

Vol 29 (5) ◽

pp. 2364-2373 ◽

Cited By ~ 26

Author(s):

Qing Zhang ◽

Alexander B. Brady ◽

Christopher J. Pelliccione ◽

David C. Bock ◽

Andrea M. Bruck ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structural Evolution ◽

Density Functional Theory Calculations ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray

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Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]

The Journal of Chemical Physics ◽

10.1063/1.4953078 ◽

2016 ◽

Vol 144 (21) ◽

pp. 219902

Author(s):

T. J. Zuehlsdorff ◽

N. D. M. Hine ◽

M. C. Payne ◽

P. D. Haynes

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Time Dependent ◽

Linear Scaling ◽

Functional Theory ◽

Dependent Density

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In-situ studies on the micro-structure evolution of A 2 W 2 O 7 (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.05.046 ◽

2017 ◽

Vol 185 ◽

pp. 188-196 ◽

Cited By ~ 2

Author(s):

Jian Wang ◽

Jinglin You ◽

Min Wang ◽

Liming Lu ◽

Songming Wan ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

High Temperature ◽

Density Functional ◽

Structure Evolution ◽

Micro Structure ◽

Functional Theory ◽

In Situ Studies

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Theoretical studies on the corrosion inhibition performance of three amine derivatives on carbon steel: Molecular dynamics simulation and density functional theory approaches

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2016.02.010 ◽

2016 ◽

Vol 62 ◽

pp. 313-321 ◽

Cited By ~ 39

Author(s):

Mehdi Shahraki ◽

Maryam Dehdab ◽

Shirin Elmi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Carbon Steel ◽

Corrosion Inhibition ◽

Density Functional ◽

Dynamics Simulation ◽

Theoretical Studies ◽

Functional Theory ◽

Inhibition Performance

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Potential-Dependent Chemisorption of Carbon Monoxide at a Gold Core−Platinum Shell Nanoparticle Electrode: A Combined Study by Electrochemical in Situ Surface-Enhanced Raman Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/jp908478m ◽

2009 ◽

Vol 114 (1) ◽

pp. 403-411 ◽

Cited By ~ 26

Author(s):

Pu Zhang ◽

Jun Cai ◽

Yan-Xia Chen ◽

Zhi-Qiang Tang ◽

Dong Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Raman Spectroscopy ◽

Density Functional ◽

Surface Enhanced Raman Spectroscopy ◽

Functional Theory ◽

Gold Core ◽

Surface Enhanced ◽

Surface Enhanced Raman

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Organocatalytic Insertion into C-B Bond by In Situ Generated Carbene: Mechanism, Role of Catalyst, and Origin of Stereoselectivity

Catalysis Science & Technology ◽

10.1039/d1cy01232k ◽

2022 ◽

Author(s):

Qiao-Yu Zhang ◽

Yang Wang ◽

Shi-Jun Li ◽

Yanyan Wang ◽

Donghui Wei

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

The origin of stereoselectivity for BINOL-catalyzed insertion into the C(sp2)-B bond of alkylboronic ester by in situ generated carbene has been investigated using density functional theory (DFT). The reaction to...

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