Scientists have developed a new technique that doubles the amount of hydrogen produced when splitting water molecules with ...
Abstract: Quantum many-body system can be solved with neural-network method. Nonetheless, the practical deployment of neural network quantum states (NNQS) in large-scale electronic structure analyses ...
Molecular machine learning (ML) underpins critical workflows in drug discovery, material science and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, in ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Infrared (IR) spectroscopy is a fundamental tool for analyzing molecular structures ...
Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...
Sonoma State University Chemistry Professor and Chair Mark J. Perri has been awarded nearly $1M from the U.S. National Science Foundation (NSF) to enhance ChemCompute, a free online platform he ...
AI and quantum computing are revolutionizing drug development and material science, marked by a recent Nobel Prize and a Korean team’s quantum computing advancements. Credit: SciTechDaily.com The ...
A recent collaboration among researchers from HUN-REN Wigner Research Centre for Physics in Hungary and the Department of Energy’s Pacific Northwest National Laboratory, along with industry ...
John A. Pople, renowned for his groundbreaking contributions to quantum chemistry, shared the 1998 Nobel Prize for his remarkable achievements. The John A. Pople Lecture in Theoretical and ...
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