Results 181 to 190 of about 228,318 (296)

Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+<i>U</i> for Mixed d-f Electron Compounds. [PDF]

J Chem Theory Comput
Warda K, Macke E, Timrov I, Colombi Ciacchi L, Kowalski PM.   +4 more
europepmc   +1 more source

Spin–orbit effects in atomic high-harmonic generation [PDF]

, 2014
Stefan Pabst, Robin Santra
openalex   +1 more source

Coupled Ferroelectric–Photoelectrochemical in Water Reduction Over BiFeO3 Thin Film Heterostructure Modulated by Rare‐Earth Doping

Advanced Functional Materials, EarlyView.
Gd‐doped BFO (BGFO) exhibits a ∼2‐order reduction in leakage current owing to its lowest content of oxygen vacancies. This leads to a ∼2.5‐fold increase in remnant polarization. These improvements in BGFO effectively boost charge separation and transportation, resulting in the greatest incident photon‐to‐current efficiency of 12.9 ± 0.73% and a ∼1.5 ...
Ming‐Wei Chu, Narong Chanlek, Cheng‐Sao Chen, Pin‐Yi Chen, Kuei‐Chih Feng, Chi‐Shun Tu, Chang Fu Dee, Wei Sea Chang   +7 more
wiley   +1 more source

First-principles investigation of transition-metal doped Al₂B₂ and AlB₄ monolayers for spintronics. [PDF]

RSC Adv
Wang J, Luo X.
europepmc   +1 more source

¹¹B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules. [PDF]

ACS Omega, 2019
Gao P, Wang X, Huang Z, Yu H.
europepmc   +1 more source

Visualization of Orbitals (10)― Periodic Table Illustrated with Atomic Orbitals

, 2019
Sumio Tokita, Nakako TOKITA
openalex   +2 more sources

Strain‐Activated Photo‐Dehalogenation Unlocks Low‐Energy One and Two‐Photon 3D Microfabrication

Advanced Functional Materials, EarlyView.
5,14‐NMI‐Cz acts, conversely to its 7,10‐NMI‐Cz(7,10‐'dibromo‐2‐(2,6‐diisopropylphenyl)‐1H‐benzo[lmn]carbazolo[9,1‐bc][2,8]phenanthroline‐1,3(2H)‐dione) counterpart, as modular photoinitiator with panchromatic photoactivity, featuring a weak C–Br bond from geometric strain for efficient Type I & II initiation. These studies demonstrate applicability of
Kacper Piskorz, Katarzyna Starzak, Malgorzata Noworyta, Konrad Cyprych, Krzysztof Bartkowski, Zahra Badri, Sukhvinder Dhiman, Cina Foroutan‐Nejad, Jaroslaw Mysliwiec, Marcin Lindner, Joanna Ortyl   +10 more
wiley   +1 more source

Designing single-atom catalysts: bridging metal-support interaction and adsorption energy optimization. [PDF]

Chem Sci
Cui H, Zhang J, Chen C.
europepmc   +1 more source

Exploiting Two‐Photon Lithography, Deposition, and Processing to Realize Complex 3D Magnetic Nanostructures

Advanced Functional Materials, EarlyView.
Two‐photon lithography (TPL) enables 3D magnetic nanostructures with unmatched freedom in geometry and material choice. Advances in voxel control, deposition, and functionalization open pathways to artificial spin ices, racetracks, microrobots, and a number of additional technological applications.
Joseph Askey, Arjen van den Berg, Sandra Ruiz Gomez, Claire Donnelly, Dirk Grundler, Sam Ladak   +5 more
wiley   +1 more source

Li-F polarity-driven stabilization of -VII oxidation state of gold at high pressure. [PDF]

Nat Commun
Zhang X, Wang S, Bergara A, Du X, Yang G.   +4 more
europepmc   +1 more source