The development of advanced methodologies in theoretical chemistry has been crucial to improve our microscopic understanding of molecular processes, not only enhancing our ability to model and predict ...
Obtaining a solution to the many-electron Schrödinger equation stands as one of the grand challenges in chemistry and physics. Highly accurate solutions are achievable for relatively small systems ...
Back in 2010, crystallographer Tim Gruene heard a scientist from drugmaker Novartis say something that stuck with him. The pharmaceutical giant had amassed a collection of around 2 million small ...
The most demanding calculations in quantum chemistry can now be solved with graphics processing unit (GPU) supercomputers. A ...
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