Computational Chemistry: The development and use of computational methods to simulate ... Our expertise spans theoretical advances in quantum chemistry for calculation of molecular properties; ...

We’re looking for highly motivated Ph.D.’s to fill two new postdoctoral associate positions in computational chemistry and who are interested in exploring conformational equilibrium of protein ...

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 ...

Computational chemists must understand the underlying principles of a simulation, optimization, or other calculation to set up the conditions ... Industry employers typically include companies in the ...

Step-by-step instructions will allow you to perform and repeat the simulations discussed in the book. Aimed at both graduate and undergraduate students as well as non-specialist researchers in ...

Jonathan Hirst is a professor of computational chemistry at the University of Nottingham. His research interests include quantum chemistry, molecular simulation and machine learning. In 2020, he was ...

The design of novel reactors and chemical processes requires an understanding of the fundamental chemical-physical processes at small spatial and temporal scales and a systematic scale-up of these ...

computational simulations of forced and natural convection turbulent flows, complex embedded electronic systems, land-use modeling, advanced programming, seismic source mechanisms of tectonic and ...