Category: computational chemistry

Force fields provide a faster means for computational chemistry modelling compared to atomistic simulations

January 17, 2024

Experiments remain the dominant technique for understanding the properties of materials. But, there is an emerging trend in using computer simulations for achieving the same goal, particularly for materials in application environments that are hard or dangerous to experiment with. Such computational simulations could rely on either atomistic simulations or ones guided by force field. … More Force fields provide a faster means for computational chemistry modelling compared to atomistic simulations

Model built from the bottom-up tend to be computationally expensive to simulate

October 13, 2022

Modelling has increasingly become an essential part of scientific research and engineering. Built with theoretical foundations, models help us better understand the intricate processes that underpin particular phenomena. More important, with a model, one could simulate the process, and make predictions which could be verified by experiment. Most commonly, two types of models are built: … More Model built from the bottom-up tend to be computationally expensive to simulate

Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

November 15, 2017

Molecular mechanisms underpin macroscopic phenomenon that we observe, but inability to visualize microscopic events for determining the mechanisms involved precluded scientists from pinpointing the exact mechanistic details of a phenomenon. However, contemporary molecular simulation tools and techniques such as molecular dynamics have attained the temporal and spatial resolution for informing possible mechanistic details of events … More Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

Computational chemistry for investigating materials’ properties

August 5, 2017

Perspective article in Science, Vol. 354, Issue. 6309, pp. 180-181, “Making the most of materials computations”   Summary of article: Density functional theory (DFT) is the most popular ab initio (or from first principles) computational chemistry method for investigating interactions between small number of atoms and molecules. Advances in computational resources and algorithms together with … More Computational chemistry for investigating materials’ properties