Search Results - "Density functionals"

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

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

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.

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.

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

Effects of velocity-dependent terms in the Skyrme functional on fusion barrier.

Authors: Kosarev, M. S. Arsenyev, N. N. Severyukhin, A. P.

Source: International Journal of Modern Physics E: Nuclear Physics. May2026, Vol. 35 Issue 5, p1-9. 9p.

Subject Terms: *Coulomb barriers (Nuclear fusion), *Density functionals, *Nuclear density

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

Insights Into Density Functional Performance From a Main‐Group and Transition‐Metal Molecular Benchmark.

Authors: Liu, Yiwei Wei, Lijie Tao, Shuai et al.

Source: Journal of Computational Chemistry. 5/5/2026, Vol. 47 Issue 12, p1-11. 11p.

Subjects: Density functionals, Transition metal compounds, Activation energy, Scission (Chemistry), Density functional theory, Molecular energy levels (Quantum mechanics)

First-Principles Study of Structural, Elastic, and Optical Properties of Trigonal CaCO 3 Under Pressure.

Authors: Fan, Shenghai Zhang, Xuelin Hou, Haijun et al.

Source: Crystals (2073-4352); Aug2025, Vol. 15 Issue 8, p712, 17p

Investigating the electronic structure and adsorption of OCN⁻ and CN⁻ on Si12C12 Fullerene-like cages using DFT and MD simulations.

Authors: Sumayli, Abdulrahman Alshahrani, Saad M.

Source: Scientific Reports. 8/5/2025, Vol. 15 Issue 1, p1-18. 18p.

Structural, electronic and mechanical properties of alkali metal borates containing B4O9 polyanions: ab initio calculations using cluster models.

Authors: Chobal, Oleksandr Chobal, Iryna Petryshynets, Ivan et al.

Source: Molecular Simulation. Aug2025, Vol. 51 Issue 12, p824-837. 14p.

Mirror-skin thickness: a possible observable sensitive to the charge symmetry breaking energy density functional.

Authors: Naito, Tomoya Hijikata, Yuto Zenihiro, Juzo et al.

Source: European Physical Journal A -- Hadrons & Nuclei. Jul2025, Vol. 61 Issue 7, p1-13. 13p.

Subjects: Density functionals, Symmetry breaking, Scientific observation, Ab-initio calculations, Hartree-Fock approximation, Isotopes

Applicability of van der Waals density functionals in the calculation of materials properties applied to ferroelectrics.

Authors: Cardona‐Quintero, Yenny Pérez‐Moyet, Richard

Source: Journal of the American Ceramic Society. Jul2025, Vol. 108 Issue 7, p1-13. 13p.

Subjects: Density functionals, Ferroelectric materials, Density functional theory, Atomic structure, Functionals

Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study.

Authors: Krivitskaya, Alexandra V. Polyakov, Igor V. Khrenova, Maria G.

Source: Molecular Physics. Feb2026, Vol. 124 Issue 3/4, p1-9. 9p.

Subjects: Beta lactamases, Density functionals, Gibbs' energy diagram, Electron density, Beta lactam antibiotics, Biocatalysis, Molecular dynamics

The Mechanism of Boron–Carbon Bond Formation in the DA Reaction of the Pyridine Adduct of Borabenzene with Acetylene: A Topological Analysis of the ELF Function and Catastrophe Theory.

Authors: Berski, Slawomir¹ (AUTHOR)

Source: Molecules. Jun2025, Vol. 30 Issue 11, p2357. 36p.

Palladium‐Catalyzed Three‐Component Coupling Through Carbene Migratory Insertion: Access to Allenes and 1,5‐Enynes.

Authors: Liu, Xiao‐Dong Tao, Rui Xu, Yuan‐Ze et al.

Source: Angewandte Chemie International Edition; 7/6/2026, Vol. 65 Issue 28, p1-11, 11p

Sign Switching of Spin Hall Magnetoresistance in all Oxide Heterostructures via Atomistic Interface Engineering.

Authors: Sahoo, Jayaprakash Sharma, Shivam Vagadia, Megha et al.

Source: Advanced Functional Materials; 7/2/2026, Vol. 36 Issue 53, p1-11, 11p