The field of chemical graph theory utilizes simple graphs as models of molecules ... databases and the field is now more commonly known as combinatorial or computational chemistry. With the completion ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

The situation is analogous to highly experienced biochemists, polymer chemists, experts in computational chemistry, and other specialties, all finding each other’s scholarly presentations and ...

On February 11, the team from the Data Darkness Lab (DDL) at the Medical Imaging Intelligence and Robotics Research Center of ...

To understand what drives disease progression in tissues, scientists need more than just a snapshot of cells in ...

Scientists are diving into theories that suggest our awareness might be more than just brain chemistry, it could be altering the world around us. From quantum mechanics to psychedelics ...

This week, researchers uncovered the negative pressure mechanisms plants use to communicate stress. Linguists found that the ...

based on density functional theory (DFT) descriptors, and high-dimensional analytics powered by large-scale computational datasets and machine learning (ML), is accelerating the design of next ...

Data science has revolutionized the hunt for high-performing catalysts, enabling scientists to quickly identify and test ...