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 ...

Discoveries and progress in materials science often lay the foundation for technological breakthroughs that reshape many industrial and commercial fields, including medicine, consumer electronics, and ...

Nature - Stable chelation of the 147Pm radionuclide in aqueous solution by the newly synthesized organic diglycolamide ligand is demonstrated and the resulting complex studied, showing accelerated...

Peter Atkins gives away Concepts in Physical Chemistry in collaboration with the Royal Society of Chemistry

Aromaticity accounts for extended planar structure of oxygen on binding to three neighbouring carbons while enhancing system's stability

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Story of how Planck discovered the blackbody radiation formula and why he introduced energy quantization as a math trick

Errata:
08:10 instead of Pringscheim should be Pringsheim, thanks to @petermarksteiner7754…