Safe CO₂ storage in the Earth only possible with robust modeling

The geological storage of carbon dioxide (CO2) in deep geological formations is considered internationally, as well as in Germany, to be one of the key technologies for achieving ambitious climate ...

Simulation may illuminate safer cannabinoid drugs

New psychoactive substances, originally developed as potential analgesics but abandoned due to adverse side effects, may ...
C&EN

PsiThera launches with $47 million and computational chemistry tools

A new start-up called PsiThera has spun out of Roivant Sciences with $47 million and a computational drug discovery platform ...
Semiconductor Engineering

Comparing Quantum Chemistry on Quantum Hardware (Rensselaer, IBM)

Benchmarking Quantum Chemistry on Quantum Hardware” was published by researchers at Rensselaer Polytechnic Institute and IBM T.J. Watson Research Center. Abstract  “We provide a systematic evaluation ...
EurekAlert!

New computer simulation could light the way to safer cannabinoid-based pharmaceuticals

New psychoactive substances, originally developed as potential analgesics but abandoned due to adverse side effects, may ...
IEEE

Hybrid Physics-LSTM Framework for Wind Power Prediction and Control in Virtual Microgrid Simulations

Abstract: Three-dimensional physical systems play a pivotal role in the development of cyber-physical infrastructures, particularly in the implementation of digital twins that enable the evaluation of ...
Ars Technica

In 1982, a physics joke gone wrong sparked the invention of the emoticon

On September 19, 1982, Carnegie Mellon University computer science research assistant professor Scott Fahlman posted a message to the university’s bulletin board software that would later come to ...
C&EN

Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes

McKetta Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States ...
Yale Environment 360

Decades later, a Yale chemist’s water simulations continue to make waves

One of the most influential science studies of all time started with a modest minicomputer, some simulated boxes of water molecules, and a grand vision for computer-aided chemistry. The year was 1982.
EurekAlert!

The simulated Milky Way: 100 billion stars using 7 million CPU cores

Head-on (left) and side-view (right) snapshots of a galactic disk of gas. These snapshots of gas distribution after a supernova explosion were generated by the deep learning surrogate model.
C&EN

DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation

Chemical, Applied, and Materials Physics Graduate Program, Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical ...
IEEE

Seismic Traveltime Simulation for Variable Velocity Models Using Physics-Informed Fourier Neural Operator

Seismic traveltime is critical information conveyed by seismic waves, widely used in various geophysical applications. Conventionally, the simulation of seismic traveltime involves solving the eikonal ...