The situation is analogous to highly experienced biochemists, polymer chemists, experts in computational chemistry, and other specialties, all finding each other’s scholarly presentations and ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

Computer simulations help materials scientists and biochemists study the motion of macromolecules, advancing the development ...

based on density functional theory (DFT) descriptors, and high-dimensional analytics powered by large-scale computational datasets and machine learning (ML), is accelerating the design of next ...

Data science has revolutionized the hunt for high-performing catalysts, enabling scientists to quickly identify and test ...

Werner Heisenberg submitted a paper to Zeitschrift für Physik entitled ‘On quantum-theoretical reinterpretation of kinematic and mechanical relationships’, thus giving birth to quantum mechanics. In ...

Their method to speed up the design of “magnetic bottles” offers an answer to a complex 70-year-old challenge.

This study thoroughly examines the simple Hückel molecular orbital (SHMO) theory for describing the π electronic structures of Möbius CNBs. We demonstrate that the adjacency matrix for Möbius CNB can ...

This series of books covers all areas of computational physics ... Also emphasized is complex optimization, such as spin glasses, simulated annealing, and the graph colouring problem.

Note that it will run both algorithms, and the greedy will most likely fail I was inspired by a youtube video from Polylog, discussing Sudoku and how it relates to graph theory. I did not realize it ...

This book focuses on computational intelligence techniques and their applications — fast-growing and promising research topics that have drawn a great deal of attention from researchers over the years ...