DFT Modeling of Catalytic Fluorination Reactions: Mechanisms, Reactivities, and Selectivities

Organofluorine Chemistry ◽

10.1002/9783527825158.ch10 ◽

2021 ◽

pp. 307-362

Author(s):

Yueqian Sang ◽

Biying Zhou ◽

Meng‐Meng Zheng ◽

Xiao‐Song Xue ◽

Jin‐Pei Cheng

Keyword(s):

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A comprehensive electronic-scale DFT modeling, atomic-level MC/MD simulation, and electrochemical/surface exploration of active nature-inspired phytochemicals based on Heracleum persicum seeds phytoextract for effective retardation of the acidic-induced corrosion of mild steel

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115764 ◽

2021 ◽

Vol 331 ◽

pp. 115764

Author(s):

Amir Hossein Mostafatabar ◽

Ghasem Bahlakeh ◽

Bahram Ramezanzadeh ◽

Ali Dehghani ◽

Mohammad Ramezanzadeh

Keyword(s):

Md Simulation ◽

Atomic Level ◽

Dft Modeling ◽

Surface Exploration ◽

Heracleum Persicum ◽

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New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2019.109131 ◽

2020 ◽

Vol 136 ◽

pp. 109131

Author(s):

H. Bouazizi ◽

A. Mabrouk ◽

M.B. Braiek ◽

T. Mestiri ◽

K. Alimi

Keyword(s):

Carbon Nanotube ◽

Spectroscopic Analysis ◽

Organic Matrix ◽

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DFT modeling of concentration dependences of mixing energy, structural properties and distribution of atomic magnetic moments by Fe-V system sigma-phase lattices for the ground state

Journal of Physics Conference Series ◽

10.1088/1742-6596/1942/1/012028 ◽

2021 ◽

Vol 1942 (1) ◽

pp. 012028

Author(s):

M V Kupavtsev ◽

A L Udovsky

Keyword(s):

Structural Properties ◽

Ground State ◽

Sigma Phase ◽

Magnetic Moments ◽

Mixing Energy ◽

Dft Modeling ◽

Concentration Dependences

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Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114644 ◽

2021 ◽

Vol 129 ◽

pp. 114644 ◽

Author(s):

Nzar Rauf Abdullah ◽

Mohammad T. Kareem ◽

Hunar Omar Rashid ◽

Andrei Manolescu ◽

Vidar Gudmundsson

Keyword(s):

Optical Properties ◽

Transition Metals ◽

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Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform

Biomimetics ◽

10.3390/biomimetics2040021 ◽

2017 ◽

Vol 2 (4) ◽

pp. 21 ◽

Author(s):

Orlando Crescenzi ◽

Marco d’Ischia ◽

Alessandra Napolitano

Keyword(s):

Electronic Properties ◽

Dft Modeling ◽

Optical And Electronic Properties

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Ethene Dimerization and Hydrogenation over a Zeolite-Supported Rh(I)-Carbonyl Complex: Mechanistic Insights from DFT Modeling

ACS Catalysis ◽

10.1021/acscatal.8b02573 ◽

2018 ◽

Vol 8 (10) ◽

pp. 9836-9846 ◽

Author(s):

Sai V. C. Vummaleti ◽

Alexander Genest ◽

Nishamol Kuriakose ◽

Notker Rösch

Keyword(s):

Carbonyl Complex ◽

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Identity of two types of strong Brønsted acid sites in mazzite revealed by CO probe: IR study and periodic DFT modeling

International Journal of Quantum Chemistry ◽

10.1002/qua.25873 ◽

2018 ◽

Vol 119 (9) ◽

pp. e25873 ◽

Author(s):

Paweł Rejmak ◽

Jerzy Datka ◽

Ewa Broclawik

Keyword(s):

Bronsted Acid ◽

Brønsted Acid ◽

Brønsted Acid Sites ◽

Dft Modeling ◽

Brönsted Acid ◽

Co Probe ◽

Brönsted Acid Sites ◽

Ir Study ◽

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Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study

The European Physical Journal B ◽

10.1140/epjb/e2018-90004-2 ◽

2018 ◽

Vol 91 (6) ◽

Author(s):

Mikail Aslan ◽

Roy L. Johnston

Keyword(s):

Dft Modeling ◽

Metal Organic ◽

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DFT modeling of structures and redox potentials of wild-type, Nickel-substituted and mutated (N47S/M121L, HPAz) Azurin

Inorganica Chimica Acta ◽

10.1016/j.ica.2017.08.041 ◽

2018 ◽

Vol 470 ◽

pp. 360-364 ◽

Author(s):

Adalgisa Sinicropi

Keyword(s):

Redox Potentials ◽

Wild Type ◽

Dft Modeling ◽

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A Research Note on Semi empirical and DFT Modeling of the IR Spectra of Benzoyl Peroxide Derivatives

Physics and Chemistry of Classical Materials ◽

10.1201/b17786-18 ◽

2014 ◽

pp. 139-148

Keyword(s):

Benzoyl Peroxide ◽

Research Note ◽

Dft Modeling ◽

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