Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction
Annals of West University of Timisoara: Physics, 2023 The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT).
Boutahar L. +3 more
doaj +1 more source
Photocatalytic degradation and adsorption of Rhodamin B dye on CdSe and CdS nanoparticles [PDF]
شیمی کاربردی روز, 2020 Herein, we study the adsorption and photodegradation of Rhodamin B (RhB) dye on surfaces of CdSe and CdS nanoparticles. First, the nanoparticles were synthesized and characterized.
Mehdi Irani +3 more
doaj +1 more source
Annals of West University of Timisoara: Physics, 2023 Magnetocaloric refrigeration is an integral part of technology and is under constant investigation. In this regard, the characterization of the magnetocaloric materials used is of major concern.
Koudjeti N.N. +5 more
doaj +1 more source
Interaction of atomic hydrogen with monometallic Au(100), Cu(100), Pt(100) surfaces and surface of bimetallic Au@Cu(100), Au@Pt(100) overlayer systems: The role of magnetism [PDF]
Hydrogen, Fuel Cell & Energy Storage, 2018 The spin-polarized calculations in generalized gradient approximation density–functional theory (GGA–DFT) have been used to show how the existence of second metals can modify the atomic hydrogen adsorption on Au (100), Cu (100), and Pt (100) surfaces ...
Razeih Habibpour, Eslam Kashi
doaj +1 more source
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost [PDF]
Chemical Science, 2016 We demonstrate how a deep neural network (NN) trained on a data set of quantum mechanical (QM) DFT calculated energies can learn an accurate and transferable atomistic potential for organic molecules containing H, C, N, and O atoms.
Justin S. Smith, O. Isayev, A. Roitberg
semanticscholar +1 more source
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
Chemical Society Reviews, 2018 Xavier Blase +2 more
exaly +2 more sources
Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview
Pharmaceutics, 2022 Drug delivery systems transfer medications to target locations throughout the body. These systems are often made up of biodegradable and bioabsorbable polymers acting as delivery components.
O. C. Adekoya +4 more
semanticscholar +1 more source
Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
doaj +1 more source
Cumhuriyet Science Journal, 2023 Two new, bis-1,3,4-thiadiazoles derivatives (I and II), were prepared by cyclization reaction of oxalic acid with N-alkyl/allyl thiosemicarbazides and phosphorous oxychloride (POCl3).
Muhammet Çavuş, Şükriye Çakmak
doaj +1 more source
A framework for quantifying uncertainty in DFT energy corrections
Scientific Reports, 2021 In this work, we demonstrate a method to quantify uncertainty in corrections to density functional theory (DFT) energies based on empirical results.
Amanda Wang +7 more
semanticscholar +1 more source