Results 301 to 310 of about 1,570,895 (361)

Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery

Advanced Materials, EarlyView.
Machine learning based computational materials discovery workflows have recently proposed thousands of potentially stable crystalline materials. However, the experimental realization of these predictions is often challenging because the models assume perfectly ordered structures.
Konstantin S. Jakob, Aron Walsh, Karsten Reuter, Johannes T. Margraf   +3 more
wiley   +1 more source

Thermodynamics of Intrinsic Reaction Coordinate (IRC) Chemical Reaction Pathways. [PDF]

Entropy (Basel)
Weinhold F.
europepmc   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

Thermodynamics of Molecular Binding and Clustering in the Atmosphere Revealed through Conventional and ML-Enhanced Umbrella Sampling. [PDF]

ACS Omega
Kubečka J, Knattrup Y, Trolle GB, Reischl B, Lykke-Møller AS, Elm J, Neefjes I.   +6 more
europepmc   +1 more source

Phase Distribution in Quasi‐2D Dion Jacobson Perovskite Dictates Ultrafast Energy Transfer and Directional Charge Transport

Advanced Materials Interfaces, EarlyView.
An efficient charge transfer and energy transfer at heterostructure interfaces is vital for optoelectronics. Quasi‐2D perovskites with varying layer thicknesses can create multiple interfaces, hindering charge transfer and energy transfer. Cesium Iodide (CsI) can help to redistribute these phases strategically, thereby enhancing energy transfer and ...
Nilesh G. Saykar, Balpartap Singh, Yedukondalu Potla, Bikram Pal, Soumen Ghosh, Sachin R. Rondiya   +5 more
wiley   +1 more source

Landauer's Principle: Past, Present and Future. [PDF]

Entropy (Basel)
Bormashenko E.
europepmc   +1 more source

Deformed Quantum Field Theory, Thermodynamics at Low and High Energies, and Gravity. I

, 2010
Alexander Shalyt-Margolin
openalex   +2 more sources

A Kinetic Monte Carlo Model to Understand Limiting Regimes of Photocurrent and Interfacial Charge Transfer in Organic Semiconductor–Electrolyte Interfaces

Advanced Materials Interfaces, EarlyView.
The interface between a conjugated polymer and phosphate buffer saline is modeled by employing multiphysics kinetic Monte Carlo simulation. Results demonstrate that the Marcus Gerischer theory is inadequate, and particle‐based simulation with molecular Marcus theory is required for accurate modeling.
Shengda Wang, Manuel Gößwein, Gabriele Tullii, Camilla Marzuoli, Maria Rosa Antognazza, Alessio Gagliardi   +5 more
wiley   +1 more source

Halide Perovskite Quantum Dots Form a Scalable Unified Platform for Resistive Memories, Crossbar Networks, Neuromorphic Synapses, and Field Effect Transistors

Advanced Materials Interfaces, EarlyView.
Halide perovskite quantum dots, with their flexible ABX3 lattice enabling collaborative electronic and ionic transport, offer scalable, low‐cost routes to resistive memories, opto‐electronic control, neuromorphic devices, and field‐effect transistors.
Hyojung Kim
wiley   +1 more source

Lattice Mismatch‐Driven In‐Plane Strain Engineering for Enhanced Upper Critical Fields in Mo2N Superconducting Thin Films

Advanced Materials Interfaces, EarlyView.
Compressive strain in Mo2N thin films on MgO substrates significantly enhances electron‐phonon coupling, resulting in a ∼25% increase in the upper critical field compared to films on Al2O3 substrate. This finding demonstrates an effective strategy for achieving higher‐performance superconducting devices by utilizing strain as a tunable parameter to ...
Aditya Singh, Divya Rawat, Victor Hjort, Abhisek Mishra, Arnaud le Febvrier, Subhankar Bedanta, Per Eklund, Ajay Soni   +7 more
wiley   +1 more source