Search Results - "Density functionals"

Application of Density Functional Theory to Study of Thermal Properties of Titanium Dioxide Rutile: Various Exchange–Correlation Functionals.

Authors: Khordad, Reza Ghaleche, Ashkan Seydali Lisesivdin, Sefer Bora

Source: Advances in Condensed Matter Physics; 9/26/2026, Vol. 2026, p1-7, 7p

Quantum Chemical Calculations on the Inhibition of Mild Steel Corrosion in Acidic Medium Using Phenylpropanoids of Alpinia Galanga.

Authors: Qasim, Maimoonah Khalid¹, maimoonah.qasim@uomosul.edu.iq

Source: Baghdad Science Journal; 2026, Vol. 23 Issue 9, p3174-3183, 10p

Synergistic Strategy of Oxidation and Coordination for Removing Post-Service Silicon-Modified Diffusion Aluminum Coating on Turbine Blades.

Authors: Yang, Dongling Li, Shusuo Wang, Xingpu et al.

Source: Coatings (2079-6412); Aug2026, Vol. 16 Issue 8, p941, 10p

Electrically Enhanced Hydroxyl Radicals Degrading Malachite Green in Water: A Study by DFT Calculation and Experiment.

Authors: Li, Yingjian Wang, Hanzeng Han, Yong et al.

Source: Coatings (2079-6412); Jul2026, Vol. 16 Issue 7, p776, 15p

High-Entropy Alloys as Materials for Solid-State Hydrogen Storage: From Fundamental Principles to Directed Design Strategies.

Authors: Kurbanbekov, Sherzod Skakov, Mazhyn Kaisaruly, Tolegen et al.

Source: Metals (2075-4701); Jun2026, Vol. 16 Issue 6, p577, 30p

A dataset of 1.2 million molecules with DFT-level quantum chemical annotations for molecular representation learning.

Authors: Wang, Haoyu Zhang, Ziyan Gong, Haipeng

Source: Communications Chemistry. 5/26/2026, Vol. 9 Issue 1, p1-12. 12p.

Eco-friendly synthesis and antibacterial evaluation of CuO, ZnO, and CuO–ZnO nanostructures supported by DFT and molecular docking.

Authors: Mohammed, Trifa Khalaf Rasul, Hezha O. Hasan, Aso Hameed

Source: Discover Nano; 5/18/2026, Vol. 21 Issue 1, p1-43, 43p

Superiority of Cr- or Ti-implanted ZnS nanocrystal for ion adsorption: Structural-electronic analysis by DFT calculation.

Authors: Mollaamin, Fatemeh¹, fmollaamin@kastamonu.edu.tr

Source: Physicochemical Problems of Mineral Processing; 2026, Vol. 62 Issue 3, p1-12, 12p

Diradical Silver Derivative of Nitronyl Nitroxide: Synthesis, Structure, and Conformation-Dependent Magnetic Properties.

Authors: Zayakin, Igor A. Gorbunov, Dmitry E. Shangin, Pavel G. et al.

Source: Crystals (2073-4352); Apr2026, Vol. 16 Issue 4, p224, 16p

INVESTIGATION OF STRUCTURAL, OPTOELECTRONIC AND PHOTOVOLTAIC PERFORMANCE OF Cu2SnS3COMPOUND: COMBINED DFT AND SCAPS-1D SIMULATIONS.

Alternate Title: ДОСЛІДЖЕННЯ СТРУКТУРНИХ, ОПТОЕЛЕКТРОННИХ ТА ФОТОВОЛЬТАЇЧНИХ ХАРАКТЕРИСТИК СПОЛУКИ Cu2SnS3: КОМПЛЕКСНЕ DFT ТА SCAPS-1D МОДЕЛЮВАННЯ

Authors: Kada, Boualem Benyahia, Karima Beloufa, Nabil et al.

Source: East European Journal of Physics. 2026, Issue 2, p260-274. 15p.

Magnetic bistability of stilbene radical derivatives: a DFT and CASSCF study.

Authors: Starikov, Andrey G. Chegerev, Maxim G. Starikova, Alyona A. et al.

Source: Structural Chemistry. Oct2026, Vol. 37 Issue 5, p2637-2649. 13p.

Subjects: Stilbene derivatives, Density functionals, Magnetic control, Quantum chemistry, Single molecule magnets, Quantum computing, Spin crossover, Molecular electronics

Deployment‐Matched Allocation of PBE, mBJ, and HSE06 for Band‐Gap Screening Under Chemical and Protocol Shifts.

Authors: Yu, Xiyao¹ (AUTHOR) xyu029@e.ntu.edu.sg

Source: Journal of Computational Chemistry. 9/15/2026, Vol. 47 Issue 24, p1-12. 12p.

Subjects: Decision trees, Density functionals

Exchange-correlation functionals in 2D materials: applications, challenges, and limitations.

Authors: Javed, Ahsan Shaheen, Mahvish Shahbaz, Muhammad et al.

Source: Nanotechnology. 2026, Vol. 37 Issue 36, p1-29. 29p.

Subjects: Density functionals, Two-dimensional materials (Nanotechnology), Machine learning, Van der Waals forces, Quantum confinement effects, Density functional theory

The Calculated Structure and Energetics of (CO 2) 2 @C 84.

Authors: Slanina, Zdeněk Uhlík, Filip Akasaka, Takeshi et al.

Source: Inorganics. Feb2026, Vol. 14 Issue 2, p51. 7p.

Modeling the magnetic and optoelectronic properties of cubic perovskites CaLO3 (L = Ge and Sn) via GGA+U approximation.

Authors: Khan, Muhammad Shoaib Sohail, Mohammad Khan, Rajwali et al.

Source: Journal of the American Ceramic Society; Jan2026, Vol. 109 Issue 1, p1-11, 11p

Electronic Structure and Electrical Conductivity of Ge2Sb2Te5 Heterostructures With Varying Stacking Configurations.

Authors: Ketolainen, Tomi Kalikka, Janne Lisesivdin, Sefer Bora

Source: Advances in Condensed Matter Physics; 12/28/2025, Vol. 2025, p1-9, 9p

Exploring the Mechanical and Thermal Properties of BaTiS 3 and BaTiSe 3 Chalcogenides via Density Functional Theory.

Authors: Alruqi, Adel Bandar Ongwen, Nicholas O.

Source: Coatings (2079-6412); Dec2025, Vol. 15 Issue 12, p1479, 11p

Bayesian inferences of Skyrme Energy Density Functionals.

Authors: Klausner, Pietro Colò, Gianluca Roca-Maza, Xavier et al.

Source: EPJ Web of Conferences. 11/21/2025, Vol. 342, p1-8. 8p.

A New Green's Function Formalism for Kinetic Energy Density Functional for Atomic and Molecular System: Emergence of N‐Dependence Using Model Potentials.

Authors: Priya Sadhukhan, Mainak

Source: International Journal of Quantum Chemistry. 9/5/2025, Vol. 125 Issue 17, p1-15. 15p.

Subjects: Green's functions, Density functionals, Perturbation theory, Chemical systems, Electronic systems, Density matrices

An Energy‐Corrected Fast Post‐SCF Local‐Hybrid Scheme for Highly Accurate Energy Differences of Large Main‐Group Systems.

Authors: Wodyński, Artur Kaupp, Martin

Source: Journal of Computational Chemistry. 6/30/2026, Vol. 47 Issue 17, p1-11. 11p.

Subjects: Computational chemistry, Density functionals