Search Results - "Functionals"

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

Dynamics of screened particles towards equi-spaced ground states.

Authors: De Luca, Lucia Goldman, Michael Ponsiglione, Marcello

Source: Advances in Calculus of Variations. Jul2026, Vol. 19 Issue 3, p399-422. 24p.

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

Uniqueness of Convex-Ranged Probabilities and Applications to Risk Measures and Games.

Authors: Amarante, Massimiliano Liebrich, Felix-Benedikt Munari, Cosimo

Source: Mathematics of Operations Research (INFORMS). Feb2025, Vol. 50 Issue 1, p743-763. 21p.

Hybriddichtefunktionale – die nächste Generation/Trendbericht Theoretische Chemie 2024 (3/3). (German)

Authors: Bahmann, Hilke

Source: Nachrichten aus der Chemie; Nov2024, Vol. 72 Issue 11, p55-58, 4p

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

CONSTRUCTIVE MARTINGALE REPRESENTATION OF NON-SMOOTH EXPONENTIAL PATH-DEPENDENT BROWNIAN FUNCTIONALS.

Authors: NAMGALAURI, EKATERINE PURTUKHIA, OMAR

Source: Transactions of A. Razmadze Mathematical Institute. Apr2026, Vol. 180 Issue 1, p105-111. 7p.

Local Poincaré constants and mean oscillation functionals for BV functions.

Authors: Arroyo-Rabasa, Adolfo Bonicatto, Paolo Del Nin, Giacomo

Source: Revista Mathemática Iberoamericana. 2026, Vol. 42 Issue 2, p591-632. 42p.

The Higher Order Yang–Mills–Higgs Flow Over Riemannian Manifold.

Authors: Cao, Xian-Min Lone, Mehraj Ahmad Wang, Wen et al.

Source: Journal of Nonlinear Mathematical Physics. 2/22/2026, Vol. 33 Issue 1, p1-34. 34p.

An infinite dimensional Saddle Point Theorem and application.

Authors: Colin, Fabrice Songo, Ablanvi

Source: Boundary Value Problems. 2/11/2026, Vol. 2026 Issue 1, p1-14. 14p.

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.

COEFFICIENT ESTIMATES AND FEKETE-SZEGÖ FUNCTIONAL FOR SUBCLASSES OF BI-UNIVALENT FUNCTIONS WITH RESPECT TO SYMMETRIC POINTS ASSOCIATED WITH GEGENBAUER POLYNOMIALS.

Authors: PANIGRAHI, TRAILOKYA PATTNAYAK, EUREKA EL-ASHWAH, RABHAMOHAMED

Source: Mathematica Bohemica. 2026, Vol. 151 Issue 1, p153-167. 15p.

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

Norm of the point evaluation functionals on the Zygmund-type spaces.

Authors: Stević, Stevo^1,2,3 (AUTHOR) sscite1@gmail.com

Source: AIMS Mathematics. 2025, Vol. 10 Issue 12, p1-13. 13p.

A large family of third degree Laguerre–Hahn linear functionals of class zero.

Authors: Ben Salah, I. Khalfallah, M.

Source: Integral Transforms & Special Functions. Dec2025, Vol. 36 Issue 12, p1023-1044. 22p.

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