Frontiers1h
Enhancing Studies on Molecular Systems through Quantum Mechanical Refinements and Artificial Intelligence
The study of molecular systems resides within the intersecting fields of conventional experimental and theoretical approaches, traditionally anchored in ...
Pressure engineering reveals organic–inorganic interaction sites in hybrid perovskites
A Jilin University team has reported a novel strategy using pressure engineering to identify the organic–inorganic ...
Research Matters15d
A novel IIT Bombay “paddle-wheels” sensor to detect heavy metals in water
The low-cost sensor made of a copper-based metal-organic framework performs as well as DNA based sensor, the gold standard ...
PNAS15d
Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms
Contributed by John P. Perdew; received September 12, 2024; accepted January 23, 2025; reviewed by Filipp Furche, Robert O. Jones, and Hannes Jonsson ...
Science Daily20d
Revealing hidden atomic movements through machine learning
Researchers have developed the Automatic Process Explorer (APE), an approach that enhances our understanding of atomic and molecular processes. By dynamically refining simulations, APE has ...
C&EN20d
High School Students Experimenting with Computational Chemistry: Design-Based Research on and through the “Comp-Chem-Lab”
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Despite the profound impact of Computational Chemistry (CC) on chemical research and ...
C&EN27d
Reactive Molecular Dynamics Simulation of Interfacial Evolution Behavior of Amorphous Silica under an Atomic Oxygen Impact
State Key Laboratory of Structural Analysis, Optimization and CAE Software for Industrial Equipment, Department of Engineering Mechanics, School of Mechanics and Aerospace Engineering, Dalian ...
Phys.org28d
High-throughput computing and in situ tech advance atomic catalyst design
Current limitations in spatial and temporal resolution restrict our understanding of atomic-level microscopic ... derived s and p peaks to high-energy orbitals. Dynamic evolution of adaptive ...
Washington Examiner29d
DOGE is risking a national security nightmare
That, of course, is a reference to the World War II top secret development of the atomic bombs that were dropped on Hiroshima and Nagasaki in early August 1945, ending the Pacific War with Japan ...