Results 91 to 100 of about 1,493,686 (274)
Molecular quantum similarity using conceptual DFT descriptors
Journal of Chemical Sciences, 2005 This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Patrick Bultinck, Ramon Carbó-Dorca
openaire +2 more sources
, 2017 In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials.
Ye Xu (29869) +8 more
core +1 more source
High‐Efficiency Deep Blue Single‐Gaussian Europium(II) Emitters and Their Emitter‐Host Interactions
Advanced Functional Materials, EarlyView.Crown‐ether ligands and carborate anions enable vacuum‐processable Eu(II) emitters with efficient single‐Gaussian deep‐blue luminescence. Combined photophysical and computational analyses reveal that excited‐electron confinement and steric shielding of the europium center jointly govern compatibility with OLED host materials, establishing molecular ...
Mahmoud Soleimani +8 more
wiley +1 more source
Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Advanced Functional Materials, EarlyView.Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang +3 more
wiley +1 more source
AtomsIonization potentials and electron affinities provide the energetic basis for several conceptual density functional theory descriptors, but their use in donor–acceptor maps requires careful distinction between physically bound anions, weak or borderline ...
Kayim Pineda-Urbina
doaj +1 more source
Advanced Functional Materials, EarlyView.This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli +4 more
wiley +1 more source
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Molecules, 2016 Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
Luis R. Domingo +2 more
doaj +1 more source
Photo‐Switchable Molecular Module Programming PET Biodegradation in Aquatic Environments
Advanced Functional Materials, EarlyView.We address the plastic durability paradox by integrating an itaconic acid–derived pyrrolidone module into polymer backbones. Sunlight in water triggers Norrish Type I ring‐opening and hydrophilization, enabling rapid biodegradation into nontoxic minerals.
Mohammad Asif Ali +16 more
wiley +1 more source
, 2018 This letter highlights additional mathematical relationships between the Fermi–Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT.
Bryan M. Wong (1266129) +3 more
core +1 more source
Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks
Advanced Functional Materials, EarlyView.Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie +7 more
wiley +1 more source