Results 91 to 100 of about 228,318 (296)

Orbital Coupling and Spin Textures of Fe/Pd Thin Films Grown on Si Substrate with High Magnetic Fields

Advanced Science
The crystallization and magnetic properties strongly depend on the orbital coupling and spin polarization of magnetic materials. Here, the enhancement and freeze of coupling and polarization of atomic orbitals achieved by high magnetic fields are ...
Xuefeng Wu, Bin Gong, Wenyu Kang, Li Chen, Xu Li, Yaping Wu, Junyong Kang   +6 more
doaj   +1 more source

Theoretical study on corrosion behaviour of titanium metal alloyed with precious metals [PDF]

MATEC Web of Conferences
This study investigated the role of valence electron orbital filling ( e/a ratio) on the reported corrosion resistance performance of Ti-Pt and Ti- Au binary alloys containing less than 10 atomic percent (at. %) precious metal.
Phasha Zanele Helen, Makhatha Mamookho Elizabeth, Mkhonto Donald, Phasha Maje   +3 more
doaj   +1 more source

Systematically improvable optimized atomic basis sets for {\it ab inito} calculations

, 2010
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic orbital calculations
Artacho E, G-C Guo, Kittle C, Lixin He, Mohan Chen, Otsuka T, Portal D S, Skylaris C-K, Soler J M   +8 more
core   +1 more source

Photoactivation of NV Centers in Diamond via Continuous Wave Laser Illumination of Shallow As‐Implanted Nitrogen

Advanced Functional Materials, EarlyView.
This study demonstrates an alternative method of creating charge‐stable negatively charged nitrogen vacancy (NV−) centers close to the diamond surface without high‐temperature annealing. By illuminating nitrogen‐implanted regions with a continuous‐wave 405 nm laser, NV− centers are induced, exhibiting electron spin coherence properties suitable for ...
Jens Fuhrmann, Christoph Findler, Michael Olney‐Fraser, Lev Kazak, Fedor Jelezko   +4 more
wiley   +1 more source

Atomic Size Misfit for Electrocatalytic Small Molecule Activation

Advanced Functional Materials, EarlyView.
This review explores the application and mechanisms of atomic size misfit in catalysis for small molecule activation, focusing on how structural defects and electronic properties can effectively lower the energy barriers of chemical bonds in molecules like H2O, CO2, and N2.
Ping Hong, Changfan Xu, Huaping Zhao, Yong Lei   +3 more
wiley   +1 more source

Strong-field photoelectron momentum imaging of OCS at finely resolved incident intensities

New Journal of Physics, 2019
Photoelectron momentum distributions from strong-field ionization of carbonyl sulfide with 800 nm central-wavelength laser pulses at various peak intensities from 4.6 to 13 × 10 ^13 W cm ^−2 were recorded and analyzed regarding resonant Rydberg states ...
Joss Wiese, Jean-François Olivieri, Andrea Trabattoni, Sebastian Trippel, Jochen Küpper   +4 more
doaj   +1 more source

Unprecedented strong and reversible atomic orbital hybridization enables a highly stable Li-S battery. [PDF]

Natl Sci Rev, 2022
Yan M, Dong W, Liu F, Chen L, Hasan T, Li Y, Su BL.   +6 more
europepmc   +1 more source

Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions [PDF]

, 2009
Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms.
Ben-Nun, M., Boatz, J. A., Gallup, G. A., Hinde, R. J., Langhoff, P. W., Mills, J. D., Winstead, C. L.   +6 more
core   +1 more source

Relaxation effect and radiative corrections in many-electron atoms

, 2004
We illuminate the importance of a self-consistent many-body treatment in calculations of vacuum polarization corrections to the energies of atomic orbitals in many-electron atoms.
Derevianko, Andrei, Johnson, W. R., Ravaine, Boris   +2 more
core   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

Advanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida, Yanjie Wang, Thais A. Rodrigues, Paulo H. H. Nunes, Vagner R. de Mendonça, Paulo H. E. Falsetti, Leticia V. Savazi, Tao He, Alexandra V. Bardakova, Aida V. Rudakova, Jie Tian, Alexei V. Emeline, Osmando F. Lopes, Antonio Otavio T. Patrocínio, Jia Hong Pan, Caue Ribeiro, Detlef W. Bahnemann   +16 more
wiley   +1 more source