Quantum theory of atoms in molecules

Results 211 to 220 of about 43,553 (307)

Magnetic Textiles: A Review of Materials, Fabrication, Properties, and Applications

Advanced Materials Technologies, EarlyView.
Magnetic textiles (M‐textiles) are emerging as a programmable materials platform that merges magnetic matter with hierarchical textile structures. This article consolidates magnetic material classes, textile architectures, and fabrication and magnetization strategies, revealing structure–property–function relationships that govern magneto‐mechanical ...
Li Ke, Moses Kumi, Xiaoming Tao, Junhong Pu +3 more
wiley +1 more source

Exploring the third dimension in quantum confinement of surface electrons. [PDF]

Sci Adv
Lyu L +9 more
europepmc +1 more source

Enhancing Small Molecule Sensing With Aptameric Functionalized Nano Devices

Advanced Materials Technologies, EarlyView.
Unveiling an ultra‐sensitive, non‐invasive neurotransmitter sensor. For the first time, a nanoscale sensor for detecting an important neurotransmitter was demonstrated using micro‐electromechanical systems (MEMS) technology. Our approach utilized field‐effect transistor (FET)‐based readout to enable pico‐molar detection of biomarkers in sweat.
Thi Thanh Ha Nguyen +11 more
wiley +1 more source

Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost. [PDF]

J Chem Theory Comput
Berta D, Csóka J, Samu G, Nagy PR.
europepmc +1 more source

Large Faraday Rotation in Liquid Crystals With Embedded Paramagnetic Ions (Cu2+, VO2+) at Room Temperature

Advanced Optical Materials, EarlyView.
Large Faraday rotation at room temperature is observed in thin films of discotic copper (Cu2+: 3d9) and vanadyl (VO2+: 3d1) enaminoketone complexes. The large Verdet constant originates from a high density of paramagnetic centers, metal‐ligand p−d hybridization and π orbitals involved in optical transitions (identified by DFT calculations), as well as ...
Karolina Łempicka‐Mirek +8 more
wiley +1 more source

Enhancing Molecular High-Pressure Simulations by Implicit Solvation. [PDF]

J Phys Chem A
Kißing N, Zeller F, Neudecker T.
europepmc +1 more source

Exploring the Synergy of Combining BINAP and tCzBN Motifs Within Multi‐Resonant TADF Emitters to Enhance OLED Performance

Advanced Optical Materials, EarlyView.
This work presents two MR‐TADF emitters, BINAP‐BN1 and BINAP‐BN2, based on a BINAP core and differing numbers of tCzBN units. Both emitters show similar solution photophysics, but distinct behavior in doped films, where BINAP‐BN1 exhibits higher photoluminescence quantum yield and suppressed aggregation‐induced emission broadening compared to BINAP‐BN2.
John Marques dos Santos +8 more
wiley +1 more source

A quantum-chemical study of synthesis and stability of glycine on olivine surface. [PDF]

J Mol Model
Asaduzzaman A.
europepmc +1 more source

Mitigating Efficiency Roll‐Off in Phosphor‐Sensitized Fluorescence OLEDs via Molecular Polarity‐Based Benzofuropyridine Host Engineering

Advanced Optical Materials, EarlyView.
Positional isomerism in dibenzofuran‐based n‐type hosts modulates molecular polarity, charge‐transport balance, and emissive‐layer packing. The higher‐polarity BFPDB‐2 host facilitates efficient energy funneling, reduced aggregation, and preferential dipole orientation, leading to phosphor‐sensitized fluorescence OLEDs with enhanced external quantum ...
Nargis Ali +3 more
wiley +1 more source

Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors. [PDF]

J Phys Chem B
Gutiérrez-Flores J +7 more
europepmc +1 more source

density functional theory
qtaim
dft

electronegativity
quantum theory of atoms in molecules qtaim
interacting quantum atoms

quantum theory
inductive effect
electron density