Abstract:
Oxidation states are of great interest in organometallic complexes, especially when non-innocent ligands are involved, together with multiple redox states. How are reducing equivalents stored? How are unusual oxidation states stabilized? Standard…

The Complex Build Software to set up Starting Structures of Metal Complexes with Stereochemical Control for Molecular Modeling.
Supported output file formats: .mol2 .ml2 .mop .pdb .xyz .orca .gamess .gjf
Stereoisomerism in Lanthanide…

Strychnine is so difficult to make in a lab that chemists, including Nobel winners, have long competed to synthesize it more efficiently.

A new analytical technique is able to provide hitherto unattainable insights into the extremely rapid dynamics of biomolecules. The team of developers, led by Abbas Ourmazd from the University of Wisconsin–Milwaukee ...

Lightspeed is the fastest velocity in the universe. Except when it isn't. Anyone who's seen a prism split white light into a rainbow has witnessed how material properties can influence the behavior of ...

Abstract: Applying hydrostatic pressure to molecules, e.g., diamond anvil cells, leads to a number of remarkable effects, including the possible initiation of chemical reactions. Q-Chem features several methods for geometry optimizations and ab initio Molecular…

Software maps thousands of the partnered proteins that govern cell biology

MIT researchers develop a new way to control and measure energy levels in a diamond crystal; could improve qubits in quantum computers. Physicists and engineers have long been interested in creating new forms of matter, those not typically found in nature.…

Computational analysis finds that it's size, not electronegativity differences, determining bond strength within periodic table groups

A first-principles theory predicts nonequilibrium spin dynamics, including various quantum scatterings for general solid materials.

An excerpt from this year's 2020 Wormit Award ceremony: Presentation by Dr. Yuezhi Mao.
Abstract: Absolutely localized molecular orbitals (ALMOs) offer a way to construct electronic states with charge localized on molecular fragments. In this seminar, I…

Until now, observing subatomic structures was beyond the resolution capabilities of direct imaging methods, and this seemed unlikely to change. Czech scientists, however, have presented a method with which they became the first in the world to observe an…

Schedule:

14:00 - 15:30
Invited Speaker: Prof. Chao Zang
Title: Modelling Electrolyte Materials with Atomistic Machine Learning

15:30 - 17:00
Invited Speaker: Prof. Caetano R. Miranda
Title: Materials by design towards a sustainable world: coupling multiscale…

Schedule:

14:00 - 15:00
Invited Speaker: Prof. Manuel N. Melo
Title: Using MDAnalysis for structural work, before and after simulation

15:00 - 16:00
Invited Speaker: Prof. Michael Shirts
Title: Using mixture distributions and maximum likelihood to calculate…