Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...

The integration of computational chemistry with synthetic organic methodologies has ushered in a new era of chemical research, where theoretical predictions and experimental validations work ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

Organized by Scientific Explore Publications and coordinated from Madurai, Tamil Nadu, ICCMMAS 2025 featured technical ...

At Oak Ridge National Laboratory, a supercomputer named Frontier has broken the exascale computing barrier, meaning it can calculate more than a million trillion floating-point operations per second.

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

Oak Ridge National Laboratory researchers are pioneering the design and synthesis of quantum materials, which are central to ...