Results 131 to 140 of about 170,778 (310)

Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The detail about the TREXIO library is described in the JCP article [J. Chem.
Sandro Sorella, NAKANO, Kosuke, Oto Kohulák, Abhishek Raghav, Michele Casula   +4 more
core   +1 more source

Understanding Interfacial Photoswitching Mechanisms in Atomically‐Thin TMD‐Spiropyran Hybrids

Advanced Materials Technologies, EarlyView.
Photochromic molecules can effectively modulate the optoelectronic properties of atomically thin transition metal dichalcogenide semiconductors. Spiropyran that switches its chemical configuration upon alternating UV and visible irradiation enables light‐programmable optoelectronic devices.
Sewon Park, Jaehoon Ji, Michael Brophy, John Audi, Jean Rouillon, Carlos Benitez‐Martin, Joakim Andréasson, Jeong Ho You, Jong Hyun Choi   +8 more
wiley   +1 more source

Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments

The Innovation
Solid surfaces usually reach thermodynamic equilibrium through particle exchange with their environment under reactive conditions. A prerequisite for understanding their functionalities is detailed knowledge of the surface composition and atomistic ...
Huan Ma, Yueyue Jiao, Wenping Guo, Xingchen Liu, Yongwang Li, Xiaodong Wen   +5 more
doaj   +1 more source

Exciton Radiative Lifetimes in Hexagonal Diamond Ge and SixGe1–x Alloys

Advanced Optical Materials, EarlyView.
Strong room‐temperature photoluminescence reported in hexagonal Ge conflicts with theory predicting a nearly dark band edge. First‐principles calculations of excitonic radiative lifetimes fill a key gap in this debate, showing that pristine hexagonal Ge remains intrinsically weakly emissive, while Si alloying only modestly shortens the lifetime and ...
Michele Re Fiorentin, Michele Amato, Maurizia Palummo   +2 more
wiley   +1 more source

Direct Measurement of the Singlet Lifetime and Photoexcitation Behavior of the Boron Vacancy Center in Hexagonal Boron Nitride

Advanced Optical Materials, EarlyView.
Negatively charged boron vacancy defects in hexagonal boron nitride promise near‐surface quantum sensing, but their internal spin transition rates are only partly understood. This work directly measures the defect's singlet‐state lifetime, 15(3) ns, using a nanosecond rise‐time dual‐pulse photoluminescence‐recovery method, and shows that high laser ...
Richard A. Escalante, Andrew J. Beling, Daniel G. Ang, Niko R. Reed, Justin J. Welter, John W. Blanchard, Cecilia Campos, Edwin Coronel, Klaus Krambrock, Alexandre S. Leal, Paras N. Prasad, Ronald L. Walsworth   +11 more
wiley   +1 more source

Electron-N₂⁺ scattering and dynamics

, 2015
Molecular nitrogen, N₂, is the most abundant molecule in the terrestrial atmosphere. Its cation N₂⁺ is therefore prevalent in the earth's ionosphere as well as in nitrogen plasmas produced for reasons varying from lightning strikes to combustion.
Little, DA
core  

When Cubic is Not Isotropic: Phonon–Exciton Decoupling in CuInSnS4 Single Crystals

Advanced Optical Materials, EarlyView.
A cubic CuInSnS4 crystal does not fully play by cubic rules. While phonons follow the average iso‐tropic lattice symmetry, the disorder‐localized excitons break away, showing strong, and reproduci‐ble polarization‐dependent emission. This work shows how intrinsic cation disorder can turn a mac‐roscopically cubic material into a source of hidden ...
Lara Kim Linke, Yvonne Tomm, Xinyun Liu, Galina Gurieva, Daniel M. Többens, Pardis Adams, Michel Calame, Ryan W. Crisp, Jessica Boland, Seán Kavanagh, Susan Schorr, Mirjana Dimitrievska   +11 more
wiley   +1 more source

Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures

Advanced Science, EarlyView.
In this work, ultrafast laser‐induced spin transfer and spin relaxation dynamics in 2D van der Waals antiferromagnetic CrI3/CrGeTe3 heterostructures are investigated. Laser excitation is demonstrated to induce pronounced interlayer nonequilibrium spin dynamics and ultrafast magnetic moment reconstruction, driving a transition from an antiferromagnetic (
Yang Wu, Fulu Zheng, San‐Dong Guo, Thomas Frauenheim, Zhaobo Zhou, Junjie He   +5 more
wiley   +1 more source

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry

We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized spin-LSC and (ii) the partially linearized ...
Deping , Hu, Braden, Weight, Arkajit , Mandal, Pengfei, Huo   +3 more
core   +1 more source

Overcoming the Trade‐Off Between Magnetic Coupling and Electrical Insulation in Soft Magnetic Materials via Nanochain Engineering

Advanced Science, EarlyView.
This study employs a nanochain engineering approach combined with an in situ oxidation strategy to fabricate self‐insulating iron‐based magnetic nanochains, addressing the challenge of balancing magnetic coupling and electrical insulation in soft magnetic materials.
Dingrong Zuo, Lichen Liu, Haibo Ke, Rongsheng Bai, Huaping Ding, Jing Zhou, Zhenxiang Cheng, Peng Yu, Weihua Wang   +8 more
wiley   +1 more source