Results 121 to 130 of about 655,640 (396)
The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.
Chemical Society Reviews, 2018 We review the many-body Green's function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems.
X. Blase, I. Duchemin, D. Jacquemin
semanticscholar +1 more source
Applications of DFT + DMFT in Materials Science [PDF]
Annual review of materials research (Print), 2018 First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties
A. Paul, T. Birol
semanticscholar +1 more source
Transition metals doped ZnO nanocluster for ethylene oxide detection: A DFT study
Main Group Metal Chemistry, 2019 Density functional theory (DFT) studies at B3LYP/6-31G (d) (Becke, 3-parameter, Lee-Yang-Parr) level were performed to evaluate adsorption interactions between ethylene oxide (EO) molecule, and pristine and transition metals (TM) (i.e., Sc, Ti, V, Cr, Mn,
Afshari Tooba, Mohsennia Mohsen
doaj +1 more source
The physics of single-side fluorination of graphene: DFT and DFT + U studies [PDF]
Carbon, 2019 Abstract We present density functional theory (DFT) calculations of the electronic and magnetic properties of fluorine adatoms on a single side of a graphene monolayer. By extrapolating the results, the binding energy of a single fluorine adatom on graphene in the dilute limit is calculated.
F. Marsusi +2 more
openaire +3 more sources
Chiral Engineered Biomaterials: New Frontiers in Cellular Fate Regulation for Regenerative Medicine
Advanced Functional Materials, EarlyView.Chiral engineered biomaterials can selectively influence cell behaviors in regenerative medicine. This review covers chiral engineered biomaterials in terms of their fabrication methods, cellular response mechanisms, and applications in directing stem cell differentiation and tissue function.
Yuwen Wang +5 more
wiley +1 more source
Electrochemical Deposition of Copper on Epitaxial Graphene
Applied Sciences, 2020 Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics.
Ivan Shtepliuk +2 more
doaj +1 more source
, 2018 We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction
Kurth, S., Stefanucci, G.
core +1 more source
Advanced Functional Materials, EarlyView.This review covers the recent advances in the synthesis and properties of stable radical polymers (SRPs) and presents their applications in electronics, magnetics, optoelectronics, and biomedicines. The review concludes with a discussion of the challenges in radical chemistry and functionalization, while shedding light on the groundbreaking potential ...
Yufeng Xiong +11 more
wiley +1 more source
Open Chemistry, 2017 Various organic dyes possessing characteristic D-π-A-A configuration have been designed in this article. The analysis of the relation between polarity of charge transfer and the unsymmetrical nature of the benzothiazole group has been studied.
Janjua Muhammad Ramzan Saeed Ashraf
doaj +1 more source
Sensing performance of boron nitride nanosheets to a toxic gas cyanogen chloride: Computational exploring [PDF]
Chemical Review and Letters, 2019 The adsorption of a toxic gas, cyanogen chloride (CNCl) on pristine, Al– and Si–doped BN nanosheet investigated using density functional theory (DFT). The adsorption energies of the most stable complexes of CNCl on pristine, Al– and Si–doped BN nanosheet
Roghayeh Moladoust
doaj +1 more source