Results 61 to 70 of about 22,644 (262)

DFT in catalysis: Complex equations for practical computing applications in chemistry

Digital Chemical Engineering
Density Functional Theory (DFT) has become the cornerstone of modern computational catalysis, providing a practical balance between accuracy and efficiency in describing molecular structure, bonding, and reactivity.
Artur Brotons Rufes, Sergio Posada Pérez, Albert Poater   +2 more
doaj   +1 more source

Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

International Journal of Photoenergy, 2013
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT
Mónica Alvarado-González, Norma Flores-Holguín, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Molecules, 2016
The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have ...
Juan Frau, Francisco Muñoz, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Structure elucidation of polyheptazine imide by electron diffraction — a templated 2D carbon nitride networkw [PDF]

, 2009
Structure elucidation of a condensed carbon IV) nitride with a stoichiometry close to C3N4 by electron diffraction reveals a two-dimensional planar heptazine-based network containing isolated melamine molecules in the trigonal ...
Döblinger, Markus, Lotsch, Bettina V., Schnick, Wolfgang, Senker, Jürgen, Thun, Jürgen, Wack, Julia   +5 more
core   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

Advanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida, Yanjie Wang, Thais A. Rodrigues, Paulo H. H. Nunes, Vagner R. de Mendonça, Paulo H. E. Falsetti, Leticia V. Savazi, Tao He, Alexandra V. Bardakova, Aida V. Rudakova, Jie Tian, Alexei V. Emeline, Osmando F. Lopes, Antonio Otavio T. Patrocínio, Jia Hong Pan, Caue Ribeiro, Detlef W. Bahnemann   +16 more
wiley   +1 more source

Kondo Conductance in an Atomic Nanocontact from First Principles

, 2009
The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the magnetic impurity
A Bagrets, A Hewson, A Smogunov, A Zhao, AF Otte, Alexander Smogunov, D Vanderbilt, Erio Tosatti, H Joon Choi, JP Perdew, L Vitali, LI Glazman, LP Kouwenhoven, M Reyes-Calvo, M Ternes, Michele Fabrizio, N Knorr, N Neel, O Gunnarsson, O Újsághy, P Nozières, Procolo Lucignano, R Bulla, Riccardo Mazzarello, S Datta, TA Costi, TA Costi, TK Ng, W Koller, Y Meir, Y Miura   +30 more
core   +1 more source

A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds

The Journal of Physical Chemistry A, 2020
A conceptual DFT study of the dissociation of anionic and neutral phosphonate dimers has been carried out. In addition, the dianion complexes have been studied in the presence of two solvents, water and tetrahydrofuran. The dissociation of the dianion complexes in the gas phase and in solution present a maximum along the reaction coordinate that is not
Luis Miguel Azofra, José Elguero, Ibon Alkorta   +2 more
openaire   +5 more sources

Pentagonal 2D Altermagnets: Material Screening and Altermagnetic Tunneling Junction Device Application

Advanced Functional Materials, EarlyView.
From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang, Xingyue Yang, Zongmeng Yang, Jing Lu, Pin Ho, Wenhong Wang, Yee Sin Ang, Zhenxiang Cheng, Shibo Fang   +8 more
wiley   +1 more source

Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study [PDF]

, 2016
We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique.
Abou El Makarim, Hassna, Benoit, David M., Izzaouihda, Safia, Komiha, Najia, Mahjoubi, Khaled   +4 more
core   +1 more source

Prospects of Electric Field Control in Perpendicular Magnetic Tunnel Junctions and Emerging 2D Spintronics for Ultralow Energy Memory and Logic Devices

Advanced Functional Materials, EarlyView.
Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp, Brahmdutta Dixit, Yifei Yang, Deyuan Lyu, Thomas Peterson, Qi Jia, Yu‐Chia Chen, Jian‐Ping Wang   +7 more
wiley   +1 more source