A computational method accurately predicts the optimal ligand for a photochemical palladium catalyst, enabling new radical reactions of alkyl ketones. Ketones are common components in many organic ...
Theoretical chemistry has made rapid strides due to the development of systematically improvable approximations in classical and semiclassical approximations. Exciting developments of DFT, with ...
Computational Nanoscience in the Quantum and AI Era: Integrating Biomolecular and Materials Modeling
The past decade has witnessed remarkable advances in computational power, algorithms, and theoretical methods, enabling accurate modeling and prediction of ...
6don MSN
Computational method can calculate forces between large molecules with unprecedented accuracy
A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.
U.S. Naval Research Laboratory (NRL) scientists have published the Cascaded Variational Quantum Eigensolver (CVQE) algorithm in a recent Physical Review Research article. The algorithm is expected to ...
Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...
My research program centers on applying computational chemistry methods to build and simulate atomistic models of human cell environments. These "cells-on-computers" are being built to address the ...
The Willow processor runs the first verifiable algorithm with real-world applications, marking a shift from theory to ...
Scientists published the Cascaded Variational Quantum Eigensolver (CVQE) algorithm in a recent article, expected to become a powerful tool to investigate the physical properties in electronic systems.
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