Integrative quantum chemistry method unlocks secrets of advanced materials

A new computational approach developed at the University of Chicago promises to shed light on some of the world's most ...
Interesting Engineering

MIT researchers crack secrets of proton movement in metal oxides with new model

A model developed by researchers at MIT can help predict proton movement inside materials based on hydrogen bond length and ...
IEEE

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

Abstract: The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical ...
OilPrice.com on MSNOpinion

Don't buy the AI boom. Buy the power plant next door.

A new S&P Global Energy report highlights how explosive AI demand is making the physical electricity grid the single biggest ...
GitHub

EDBench: Large-Scale Electron Density Data for Molecular Modeling

Most existing molecular machine learning force fields (MLFFs) focus on atom- or molecule-level properties like energy and forces, while overlooking the foundational role of electron density (ED), ...
C&EN

Photoexcited Manganese Complex of Abnormal N-Heterocyclic Carbene in Molecular Hydrogen Activation via Hydrogen Atom Transfer Pathway

Department of Chemical Sciences, Indian Institute of Science Education and Research-Kolkata, Mohanpur 741246, India ...
C&EN

Nitration Mechanism of Aromatics: Lessons from Born–Oppenheimer Molecular Dynamics

Instituto de Química, Universidade Federal do Rio de Janeiro, Av. Athos da, Silveira Ramos, 149, CT, A-622, Cid. Univ., Rio de Janeiro, 21941-909, RJ, Brazil ...