Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. A recent JPCM paper… Read More ›
“Biophysics is a key player in guiding the transition to quantitative and predictive biology” – an Interview with Emerging Leader Ruggero Cortini
The JPhys series turned 50 this year, so we invited a selection of the best young researchers to contribute to our emerging leaders program. Read our interview with Ruggero Cortini here.
Introducing the Extreme Light Infrastructure Attosecond Light Pulse Source (ELI-ALPS)
An article presenting a comprehensive description of the design, scientific equipment and technological infrastructure soon to be available at the Extreme Light Infrastructure Attosecond Light Pulse Source (ELI-ALPS) facility.
Image of the week: Chemisorption of Hydrogen on Graphene
Our image of the week comes from Journal of Physics: Condensed Matter and a recent paper from Junje Zhang et al. investigating the chemisoption of hydrogen on graphene using molecular dynamics.
New method for rapid calculation of fundamental hydration properties
In silico drug design stands to benefit from deeper insights into hydration properties achieved with 3D-RISM
Image of the week: carbohydrate binding
This weeks image comes from a paper by Shoichi Tanimoto et al who use molecular dynamics the 3D reference interaction site model (3D-RISM) method to examine the ion dependancy of carbohydrate binding in the carbohydrate-binding module family 36 (CBM36).