Results 161 to 170 of about 40,239 (260)

Quantum Chemical Modeling of Binuclear Zinc Enzymes

, 2008
Quantum Chemical Modeling of Binuclear Zinc ...
openaire   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Measuring the Hall Effect in Hysteretic Materials

Advanced Materials, EarlyView.
The authors highlight common pitfalls in measuring the Hall effect: in hysteretic magnets, improper data processing can create signals that look exotic but are not real. This Perspective explains the origin of these artifacts and presents practical measurement strategies that help researchers identify reliable Hall responses in complex magnetic ...
Jaime M. Moya, Anthony Voyemant, Sudipta Chatterjee, Scott B. Lee, Grigorii Skorupskii, Connor J. Pollak, Leslie M. Schoop   +6 more
wiley   +1 more source

Quantum Landscape of Precision Chemistry. [PDF]

Precis Chem
Li Z, Duan X, Yang J.
europepmc   +1 more source

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

Replacing Quantum Chemistry With Machine-Learned Interatomic Potentials: Revolution or Evolution? [PDF]

ACS Cent Sci
Medford AJ, Sholl DS.
europepmc   +1 more source

“Smelltronics”—From Gas to Smell Sensing

Advanced Materials, EarlyView.
The emerging field of smelltronics, encompassing sensing technologies for complex volatile organic compounds, holds significant potential for extracting valuable chemical information. It facilitates the noninvasive, real‐time monitoring of humans, food, and the environment.
Takeshi Ono, Tsunaki Takahashi, Jiangyang Liu, Haruka Honda, Zeng Jing, Wataru Tanaka, Takuro Hosomi, Takeshi Yanagida   +7 more
wiley   +1 more source

Hybrid artificial intelligence and quantum annealing as an optimization layer in drug discovery. [PDF]

Patterns (N Y)
Ou CH, Liao JC, Huang CY, Lee OK.
europepmc   +1 more source

Phase‐Pure and Size‐Tunable Tin Halide Perovskite Quantum Dots

Advanced Materials, EarlyView.
A trioctylphosphine oxide modulated protocol allows for the synthesis and study of the optical properties of a broad library of tin halide perovskite quantum dots across multiple A‐ and X‐site compositions with precise size tuning while eliminating unwanted 2D phases.
Ole F. Dressler, Benjamin Aymoz, Sebastian Sabisch, Stefanie Frick, Sebastian Siol, Dmitry N. Dirin, Simon C. Boehme, Maksym V. Kovalenko   +7 more
wiley   +1 more source

Assessment of the variational quantum eigensolver (VQE) for bond dissociation of H 2 , H 3 + , and CH 5 +. [PDF]

J Mol Model
Marques de Lima A, Darlivam Rodrigues de Aguiar Silva E, Souza Teixeira E, Luiz Longo R.   +3 more
europepmc   +1 more source