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Quantum chemistry is the discipline in which the laws of quantum mechanics are applied to understand and predict molecular behaviour. As we enter the 21st century, one of the scientific “grand challenges” is to find ways to extend quantum chemistry’s realm to the study of large systems, especially those of biological interest, without using impracticable amounts of computer time. We are contributing to this exhilarating field in several ways.
Peter Gill graduated from the University of Auckland with a MSc (Hons) and received his PhD from the Australian National University.
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Density Functional Theory (DFT) has become extremely popular in computational chemistry but it is far from perfect and, in particular, its accuracy depends on the exchange-correlation functional that is employed.
One of the most urgent and important issues in quantum chemistry is the electron correlation problem.
More about Intracules, Conjectures and the Correlation Problem
In 1935, the statistician Sir Ronald Fisher introduced a class of statistical significance tests that are theoretically excellent but computationally very demanding.
2-aminopurine (2AP) is a DNA base analogue with a structure similar to that of adenine and guanine, and has been used as an internal fluorescent probe for the study of DNA solvation and structural dynamics.
Atomic charges in molecules are not observable quantities but chemists nonetheless find them valuable for interpretive purposes.
New quantum chemical methodology is of little use until it has been implemented into a software package that research workers can use.