Here, the simple picture of molecular orbitals that are either empty or occupied by two electrons, one from each atom, does not apply. Instead, the authors calculated 'natural' molecular orbitals ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

Researchers at IBM and Lockheed Martin teamed up high-performance computing with quantum computing to accurately model the electronic structure of ‘open-shell’ molecules, methylene, which has been a ...

A Bayesian optimization approach was employed to optimize the free atom eigenenergies of unoccupied shells ... compared with their corresponding DFT references. Frontier molecular orbitals and ...

ATOM saw significant volatility with prices ranging from a high of $4.848 to a low of $4.413. Over the past two hours, fluctuations were observed with peaks at $4.492 and troughs at $4.454 ...

Single-atom catalysts change spin state when boosted by a magnetic field. ScienceDaily . Retrieved May 31, 2025 from www.sciencedaily.com / releases / 2025 / 05 / 250530123830.htm ...

It has recently been shown that using external magnetic fields to modulate spin states of single-atom catalysts (SACs) is highly effective—enhancing oxygen evolution reaction magnetocurrent by a ...

The Potensic Atom 2 is a lightweight, feature-filled drone that delivers surprisingly impressive 4K video, extremely stable flight and some smart shooting modes, making it a strong budget-friendly ...

Today, LOLtron presents Justice League: The Atom Project #6, crashing into comic shops this Wednesday, June 4th. THE ATOM PROJECT CRASHES TO A CLOSE! It's the pulse-pounding finale to the Atom ...

A team led by chemist Prof Armido Studer from the University of Münster has developed a new strategy based on this technique to swap carbon atoms with nitrogen atoms ("C-to-N atom swapping").