Results 81 to 90 of about 725,727 (302)

Pentagonal 2D Altermagnets: Material Screening and Altermagnetic Tunneling Junction Device Application

Advanced Functional Materials, EarlyView.
From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang, Xingyue Yang, Zongmeng Yang, Jing Lu, Pin Ho, Wenhong Wang, Yee Sin Ang, Zhenxiang Cheng, Shibo Fang   +8 more
wiley   +1 more source

ELECTRICAL ChARGES AS CATALySTS OF ChEMICAL REACTIONS ON A SOLID SuRFACE [PDF]

, 2018
Purpose. To determine the change dependency of the potential energy of the chemical bond of a diatomic molecule on the value of the point charge and its distance to the bond using quantum mechanical calculation. Methodology.
Baskevych, O.S., Bilan, N.V., Sobolev, V.V., Stefanovich, L.I.   +3 more
core  

Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations

, 2010
A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented.
Duan, C. K., Hu, L., Reid, M. F., Xia, S., Yin, M.   +4 more
core   +1 more source

Biodegradable and Recyclable Luminescent Mixed‐Matrix‐Membranes, Hydrogels, and Cryogels based on Nanoscale Metal‐Organic Frameworks and Biopolymers

Advanced Functional Materials, EarlyView.
The study presents biodegradable and recyclable mixed‐matrix membranes (MMMs), hydrogels, and cryogels using luminescent nanoscale metal‐organic frameworks (nMOFs) and biopolymers. These bio‐nMOF‐MMMs combine europium‐based nMOFs as probes for the status of the materials with the biopolymers agar and gelatine and present alternatives to conventional ...
Moritz Maxeiner, Julian Burkhart, Kateryna Borysova, Chiara Mazzariol, Klaus Müller‐Buschbaum   +4 more
wiley   +1 more source

A Quantum-Classical Method Applied to Material Design: Photochromic Materials Optimization for Photopharmacology Applications

Intelligent Computing
The integration of quantum chemistry, machine learning, and optimization calculations is expected to accelerate materials discovery by making large chemical spaces amenable to computational study, a challenging task for classical computers. In this study,
Qi Gao, Michihiko Sugawara, Paul D. Nation, Takao Kobayashi, Yu-ya Ohnishi, Hiroyuki Tezuka, Naoki Yamamoto   +6 more
doaj   +1 more source

Pion chemical equilibration in heavy ion collisions : relativistic quantum molecular dynamic analysis [PDF]

, 2006
In the framework of relativistic quantum molecular dynamics the authors find that the pion system produced in central heavy-ion collisions at Elab/A approximately 1 GeV/nucl. is out of chemical equilibrium.
Bandyopadhyay, Debades, Gorenstein, Mark I., Greiner, Walter, Sorge, Heinz, Stöcker, Horst   +4 more
core  

Complete quantum state selectivity in cold molecular beams using deflection-resistant dark states in a STIRAP configuration

, 2014
One of the main goals of chemical dynamics is the creation of molecular beams composed of a single (vibrational, rotational, and magnetic) quantum state of choice.
Eilam, Asaf, Li, Xuan, Shapiro, Moshe
core   +2 more sources

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Thermoelectricity in molecular junctions with harmonic and anharmonic modes

Beilstein Journal of Nanotechnology, 2015
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity in transport behavior, we consider two limiting ...
Bijay Kumar Agarwalla, Jian-Hua Jiang, Dvira Segal   +2 more
doaj   +1 more source

Geometrical Pumping in Quantum Transport: Quantum Master Equation Approach

, 2012
For an open quantum system, we investigate the pumped current induced by a slow modulation of control parameters on the basis of the quantum master equation and full counting statistics.
Ayumu Sugita, H. P. Breuer, Hisao Hayakawa, Takahiro Sagawa, Tatsuro Yuge   +4 more
core   +1 more source