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Tanja van Mourik

School of Chemistry

Purdie Building

North Haugh

St Andrews

KY16 9ST

United Kingdom

E-mail: tvm22@st-andrews.ac.uk

Direct phone: +44 (0)1334 463822

Research overview

The area of computational quantum chemistry has developed drastically over the last decades, due to both increased computer power and the efficient implementation of quantum chemical methods in readily available computer programs. Because of this, accurate computational techniques can now be applied to much larger systems than before, bringing the area of biochemistry within the scope of electronic structure quantum chemistry (ab initio methods and density functional theory).

Research in my group focuses on studying molecules of biological interest using accurate quantum chemical methods. Current research areas include the conformation of flexible biomolecules, the calculation of spectroscopic (infrared and nuclear magnetic resonance) properties and solvation effects.  Our research efforts also include the investigation of methodological accuracy, such as the determination of the intrinsic accuracy of methods, basis set convergence, and the elimination of methodological errors.

  

 

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