Photosynthesis Research - Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point...

In a world-first experimental result, scientists at the University of Sydney have used a quantum computer to coax an atom to behave the same way as a photo-chemical process that underpins the speed of human vision and solar energy harvesting - only at speeds…

Breakthrough could point way to fundamental insights, new technology

New machine learning model paves the way for efficient simulations of reactive processes, no supercomputer required

Computational scientists at the Department of Energy's Oak Ridge National Laboratory have published a study in the Journal of Chemical Theory and Computation that questions a long-accepted factor in simulating ...

AlphaFold 3 can help scientists design more effective drugs, Google says.

Learn how to use computational chemistry to compute thermodynamic properties like enthalpy, entropy, and Gibbs free energy

Since the discovery of quantum mechanics more than a hundred years ago, it has been known that electrons in molecules can be coupled to the motion of the atoms that make up the molecules. Often referred ...

When an ordinary electrical conductor—such as a metal wire—is connected to a battery, the electrons in the conductor are accelerated by the electric field created by the battery. While moving, electrons ...

A central aim of materials discovery is an accurate and numerically reliable denoscription of thermodynamic properties, such as the enthalpies of formation and decomposition. The r2SCAN revision of the strongly constrained and appropriately normed (SCAN) meta…

The first and the best-known metallocene is 'ferrocene', which contains a single iron atom. Sandwich complexes are now standard topics in inorganic chemistry textbooks, and the bonding and electronic structure of metallocenes are covered in undergraduate…

Strongly interacting systems play an important role in quantum physics and quantum chemistry. Stochastic methods such as Monte Carlo simulations are a proven method for investigating such systems. However, ...

In this video I show how to start a CASSCF calculation on a cobalt(II) porphyrin from a previous DFT calculation and find and rotate the metal orbitals into the active space. Sometimes it takes more than one step but it can be achieved!

My group in Marseille, France, has an open position for PhD or postdoc in #machinelearning applied to #compchem (polaritonics).


If you would like more info, please follow the links:

PhD: https://euraxess.ec.europa.eu/jobs/231980

PD: https://euraxess.…

A team of chemists at the University of Münster has developed a synthesis method for the site-selective integration of the biologically relevant difluoromethyl group into pyridines.

Scientific Reports - Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database

A costly step in the process of taking carbon dioxide emissions and converting them into useful products such as biofuels and pharmaceuticals may not be necessary, according to University of Michigan ...

Communications Chemistry - Molecular dynamics (MD) is a powerful tool for the simulation of proteins and other biomolecules, however, convergence and equilibrium in MD simulations remain...

Imagine synthesizing and then testing over 50 different complex molecules to identify the most effective catalyst for a particular chemical reaction. The traditional approach to developing new catalysts ...