Results 151 to 160 of about 174,741 (346)

Ab initio calculation of hyper-neutron matter

Science Bulletin
The equation of state (EoS) of neutron matter plays a decisive role in our understanding of the properties of neutron stars as well as the generation of gravitational waves in neutron star mergers. At sufficient densities, it is known that the appearance of hyperons generally softens the EoS, thus leading to a reduction in the maximum mass of neutron ...
Tong, Hui, Elhatisari, Serdar, Meißner, Ulf-G.   +2 more
openaire   +3 more sources

Science‐Towards‐Technology Breakthrough in CO2 Electroreduction: Multiphysics, Multiscale, and Artificial Intelligence Insights

Advanced Materials, EarlyView.
Electrochemical CO2RR is a key technology for converting CO2 into chemicals, but there remains a gap between “laboratory science” and “engineering practice” in current research. This review establishes a multi‐scale research framework, encompassing atomic‐level characterization, microenvironment regulation, external field‐assisted optimization, and AI ...
Ping Hong, Changfan Xu, Huaping Zhao, Yong Lei   +3 more
wiley   +1 more source

LEAD: Literature Enhanced Ab Initio Discovery of Nitride Dusting Layers for Enhanced Tunnel Magnetoresistance and Lower Resistance Magnetic Tunnel Junctions

Advanced Materials, EarlyView.
Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam, William S. Rogers, Chen‐Yu Hu, Ming‐Yuan Song, Xinyu Bao, Shehrin Sayed, Jean Anne C. Incorvia   +6 more
wiley   +1 more source

A ray-tracing algorithm for ab initio calculation of thermal load in undulator-based synchrotron beamlines. [PDF]

J Synchrotron Radiat, 2020
Rebuffi L, Shi X, Sanchez Del Rio M, Reininger R.   +3 more
europepmc   +1 more source

H-bond cooperativity: polarisation effects on secondary amides. [PDF]

Chem Sci, 2022
Soloviev DO, Hanna FE, Misuraca MC, Hunter CA.   +3 more
europepmc   +1 more source

AB Initio Molecular Orbital Calculation of the Vibrational Frequencies of XY 4 - n Anions [PDF]

, 1986
Larry A. Curtiss
openalex   +1 more source

Ab-Initio Calculations of TMO Band Structure

, 2018
We review the fundamental aspects related to ab-initio band structure calculations for the SrTiO 3/LaAlO 3 interface, analyzing capabilities and limits of the most advanced approaches, using available experiments as a reference. In particular, we discuss accuracy and failures for what concern the description of electronic, transport, and thermoelectric
openaire   +2 more sources

The Coupling of Ferroelectric Polarization and Oxygen Vacancy Migration Enables Electrically Controlled Thermal Memories

Advanced Materials, EarlyView.
Ferroelectric Hf0.5Zr0.5O2 epitaxial thin films exhibit a non‐volatile, electrically controlled thermal conductivity enabled by the coupling between oxygen vacancy migration, acting as phonon scatterers, and ferroelectric polarization, acting as ion migration valve.
Dídac Barneo, Miquel Royo, Rafael Ramos, Jesús Carrete, Hugo Romero‐Bernad, Ricardo Jiménez, Víctor Leborán, César Magén, Noa Varela‐Domínguez, Miguel Algueró, Riccardo Rurali, José A. Pardo, Francisco Rivadulla, Eric Langenberg   +13 more
wiley   +1 more source

Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M₂GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation. [PDF]

Materials (Basel), 2020
Qureshi MW, Ma X, Tang G, Paudel R.
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source