Scientists are normally happy to find regularities and correlations in their data—but only if they can explain them. Otherwise, they worry that those patterns might just be revealing some flaw in the ...

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📹 Mat3ra Tutorial: Large-scale molecular dynamics simulation using DFT, DeePMD…

Semantic Scholar uses groundbreaking AI and engineering to understand the semantics of scientific literature to help Scholars discover relevant research.

Molecular dynamics (MD) simulations have become a powerful tool in the ever-growing fields of molecular biology and drug development. While many MD simulation techniques exist, parallel cascade selection ...

Artificial Intelligence (AI) and Machine Learning (ML) are increasingly being integrated into computational chemistry, offering solutions to scalability and accelerating the exploration of chemical space. However, challenges remain, particularly regarding…

They were thought to be impossible. Turns out, they aren't.

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate...

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…