Results 151 to 160 of about 2,575,718 (291)

Unified Analytical Framework for Understanding the Operational Stability of Blue Phosphorescent OLEDs: Quantitative Insights Into Exciton Recycling and Bimolecular Interactions

Advanced Functional Materials, EarlyView.
Blue phosphorescent OLEDs remain limited by poor operational stability. Here, a unified analytical framework integrating transient photoluminescence and magneto‐electroluminescence is developed to correlate intrinsic material photophysics with electrically driven degradation.
Hakjun Lee, Bum June Park, Taekyung Kim
wiley   +1 more source

Photochemistry of an Anti-Bredt Olefin through the Lens of Multistate Multireference Quantum Chemistry. [PDF]

J Am Chem Soc
Bezabih MS, Sacchetta F, Blanco-González A, Olivucci M.   +3 more
europepmc   +1 more source

In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the ...
Sergio, Pablo-Garcia, Andrew, Wang, Gary, Tom, Jorge Arturo, Campos-Gonzalez-Angulo, Ella Miray, Rajaonson, Luca, Thiede, Davide, Avagliano, Abdulrahman, Aldossary, Shi Xuan, Leong, Alan, Aspuru-Guzik   +9 more
core   +1 more source

Powering Nanocrystal‐Based Heat Engines With Light‐Emitting Metasurfaces That Influence Their Temperature

Advanced Functional Materials, EarlyView.
Metasurfaces and other structured photonic environments can dramatically modify the absorption and/or light emission of semiconductors. However, the consequences of these changes on the temperature of the system are not well understood. The authors address this problem for colloidal nanocrystals and leverage their findings to convert light into ...
Hugo Kowalczyk, Yihao Yuan, Augustin Caillas, Amel Saidoun, Roméo Bonnet, Pascal Filloux, Emmanuel Lhuillier, Aloyse Degiron   +7 more
wiley   +1 more source

Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy. [PDF]

Sci Data
Krishnadas A, Kansal J, Charron NE, Ragyanszki A.   +3 more
europepmc   +1 more source

Hybrid Solar Cell/Triboelectric Nanogenerator Based on Stable Two‐Dimensional Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
This study highlights the integration of stable two‐dimensional covalent organic framework (COF) films as photoactive layers in hybrid nanoenergy devices. The results demonstrate their capacity to generate electricity under both sunny and rainy conditions, showcasing versatility and resilience.
Joab D. Guerrero, Susana Ramos‐Terrón, Salvador R. G. Balestra, José M. Malagón, David Aparicio, Lucia Velasco, Asterios Charisiadis, Dooshaye Moonshiram, Margarita Darder, Pilar Aranda, Bernd Wicklein, Gustavo de Miguel, Javier Pérez‐Carvajal, Eva M. García‐Frutos   +13 more
wiley   +1 more source

GAMA: A Robust and Automated Fragment-Based Quantum Chemistry Method for Biomolecular Systems. [PDF]

J Phys Chem Lett
Kundu S, Saha A.
europepmc   +1 more source

Fundamentals of quantum chemistry

, 2004
An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure,
House, J E
core  

Designing Stable Periodic Magnetization Textures by Tailoring Anisotropies and Applying Geometrical Transformation

Advanced Functional Materials, EarlyView.
This work explores the possibility to design stable periodic magnetization textures by transforming a 2D film into a rolled‐up 3D architecture and back. In case of an isotropic exchange‐biased layer architecture, the magnetization encoded in the 3D state evolves into a spin‐spiral pattern with controlled periodicity after unrolling.
Aman Singh, Ivan Soldatov, Rudolf Schäfer, Volker Neu   +3 more
wiley   +1 more source

SpinAdaptedSecondQuantization.jl 1.0─A Simple and Pedagogical Approach to Symbolic Quantum Chemistry. [PDF]

J Phys Chem A
Lexander MT, Haugland TS, Rossi F, Koch H.   +3 more
europepmc   +1 more source