FEP calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy ...

There are steps you can take to maximize your chances of success. Monte Carlo Analysis, for example. What’s that, you say? Read on. What is a Monte Carlo Analysis and How Does It Apply to ...

A research team discovered a quantum state in which electrons move in a completely new way under a twisted graphene structure. The unique electronic state is expected to contribute to the development ...

Methodology development for long time scale dynamics, including saddle point search algorithms for off-lattice models and density function theory (DFT) informed kinetic Monte Carlo methods for lattice ...

Today's state-of-the-art, as well as tomorrow’s tools, are discussed: the supercell-pseudopotential method, the GW formalism,Quantum Monte Carlo, learn-on-the-fly molecular dynamics, ...

Toyota's Sebastien Ogier made a perfect start to the season with a record-extending 10th Monte Carlo Rally victory on Sunday.