Results 161 to 170 of about 258,611 (317)

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing. [PDF]

J Chem Theory Comput
Bian X, Carter EA.
europepmc   +1 more source

Self‐Cooling Molecular Spin Qudits

Advanced Materials, EarlyView.
A material made of [GdEr] molecular dimers can encode a qudit and perform as a magnetic refrigerant. Microwave resonant pulses coherently manipulate its 16 spin states, while direct demagnetization measurements cool the material and a device down to temperatures below 1 K.
Elías Palacios, David Aguilà, David Gracia, Diamatoula Maniaki, Leoní A. Barrios, Alessandro Chiesa, Jesús I. Martínez, Valentin Novikov, Olivier Roubeau, Stefano Carretta, Marco Evangelisti, Guillem Aromí, Fernando Luis   +12 more
wiley   +1 more source

Carbon Dots Prepared from Waste Wood and Residual Adhesive and Their Use as Catalysts for Hydrogen Production

BioResources
Large quantities of waste wood with residual resin adhesives are not recycled efficiently. To address this issue, waste wood with residual resin adhesives was synthesized into carbon dots (CDs) via a facile hydrothermal self-assembly method to enhance ...
Ji Wu, Liang Zhao, Guohui Song
doaj  

A national survey of foundation dentists' and educational supervisors' experiences: part 1 - motivations, achievements, and challenges. [PDF]

BDJ Open
Malaga EG, Movahedi S, Mehra S, Muirhead VE.   +3 more
europepmc   +1 more source

A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments

Advanced Materials, EarlyView.
The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal, Martin Irizar, Longfeng Huang, Mamun Sarker, Mustafa A. Ashoush, Zakaria M. Abd El‐Fattah, Johannes Barth, Frederik Schiller, Afaf El‐Sayed, Fei Gao, Dimas G. de Oteyza, Alexander Sinitskii, Aran Garcia‐Lekue, Martina Corso, Ignacio Piquero‐Zulaica   +14 more
wiley   +1 more source

The Far-IR Fe-Cp Vibrations of Deuterated Ferrocene: A DFT Benchmark and Physics-Based AI Assessment. [PDF]

Molecules
Wang F, Vasilyev V.
europepmc   +1 more source

Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics

Advanced Materials, EarlyView.
The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades, Pedro Hidalgo, David Maestre, Ruth Martínez‐Casado, Emilio Nogales, Beatriz Rodríguez, G. Cristian Vásquez, Bianchi Méndez   +7 more
wiley   +1 more source

¹H-¹H Interatomic Distances in Paracetamol-Based Structures Unveiled by Double-Quantum NMR and DFT Calculations. [PDF]

Molecules
Balodis M, Stevensson B, Majhi D, Nguyen TM, Hareendran C, Edén M.   +5 more
europepmc   +1 more source

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

A Deep Neural Network Potential Study on the Mechanical and Thermophysical Properties of β‑HMX Molecular Crystal. [PDF]

ACS Omega
Wei J, Dong Y, Zhang T, Liu H, Long Y, Li Y, Chen J.   +6 more
europepmc   +1 more source