Results 1 to 10 of about 228,318 (296)

Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals. [PDF]

Molecules, 2020
King RB.
europepmc   +3 more sources

Radiative orbital electron capture by the atomic nucleus [PDF]

, 2007
The rate for the photon emission accompanying orbital 1S electron capture by the atomic nucleus is recalculated. While a photon can be emitted by the electron or by the nucleus, the use of the length gauge significantly suppresses the nuclear ...
A. I. Akhiezer, A. R. Edmonds, B. A. Zon, B. A. Zon, B. A. Zon, B. A. Zon, J. D. Björken, K. Pachucki, M. Pfützner, U. D. Jentschura   +9 more
core   +5 more sources

Unified electronic-geometric descriptor deciphers peroxymonosulfate activation using Fe-based dual-atom catalysts [PDF]

Nature Communications
The rational design of high-efficiency Fenton-like catalysts remains hindered by insufficient understanding of electronic-geometric synergy in peroxymonosulfate (PMS) activation.
Yifei Wang, Dongyue Liu, Hao Wang, Yuqing Ma, Xuedi Sun, Yiyang Wu, Meng Liu, Yongzhen Peng, Yanbiao Liu   +8 more
doaj   +2 more sources

Orbital Hall effect and orbital edge states caused by s electrons

Physical Review Research, 2023
An orbital current can be generated whenever an object has a translational degree of freedom and a rotational degree of freedom. In condensed matter physics, intra-atomic contributions to the transverse orbital transport, labeled the orbital Hall effect,
Oliver Busch, Ingrid Mertig, Börge Göbel   +2 more
doaj   +1 more source

Simulation for formation process of atomic orbitals by the finite difference time domain method based on the eight-element Dirac equation

Open Physics, 2023
Using the finite difference time domain (FDTD) method based on the eight-element Dirac equation, we found that a stable Dirac field wave packet with low velocity can be created without explicit consideration of Zitterbewegung (the rapid oscillatory ...
Mutoh Hideki
doaj   +1 more source

Acerca del status ontológico de las entidades químicas: el caso de los orbitales atómicos

Principia: An International Journal of Epistemology, 2010
The aim of the present paper is to analyze the problem of the relationship between chemistry and physics, by focusing on the widely discussed case of the atomic orbitals.
Martín Labarca, Olimpia Lombardi
doaj   +3 more sources

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Molecules, 2020
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on
Kati Finzel
doaj   +1 more source

Torque of guided light on an atom near an optical nanofiber [PDF]

, 2019
We calculate analytically and numerically the axial orbital and spin torques of guided light on a two-level atom near an optical nanofiber. We show that the generation of these torques is governed by the angular momentum conservation law in the Minkowski
Busch, Thomas, Kien, Fam Le
core   +3 more sources

First-principles calculations of hematite (α-Fe2O3) by self-consistent DFT+U+V

iScience, 2023
Summary: Owing to the confined Fe-3d orbitals and self-interaction error of exchange-correlation functionals, approximate DFT fails to describe iron oxides electronic structure and magnetic properties accurately.
Nelson Naveas, Ruth Pulido, Carlo Marini, Jacobo Hernández-Montelongo, Miguel Manso Silván   +4 more
doaj   +1 more source

MISCONCEPTION REMEDIATION OF ATOMIC ORBITAL, MOLECULAR ORBITAL, AND HIBRIDIZIATION CONCEPTS BY COMPUTER ASISSTED INSTRUCTION WITH ANIMATION AND SIMULATION MODEL

Indonesian Journal of Chemistry, 2010
The research of Computer Asissted Instruction with animation and simulation was used to misconception remediation of atomic orbital, molecular orbital, and hibridiziation concepts.
Sri Mursiti, Dewi Selvia Fardhyanti, Edy Cahyono, Sudarmin Sudarmin   +3 more
doaj   +1 more source