Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry
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Arul Murugan (Researcher)
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N. Arul Murugan (Researcher),
Division of Theoretical Chemistry and Biology,
School of Biotechnology,
Royal Institute of Technology,
Recent publications
Association dynamics, linear and non-linear optical properties of an N-acetylaladanamide probe in a POPC membrane
N. Arul Murugan, Rossen Apostolov, Z. Rinkevicius, Jacob Kongsted, Erik Lindahl and Hans Ågren J. Am. Chem. Soc., 135 (36), 13590–13597(2013)
Chelation-induced quenching of two-photon absorption of azacrown ether substituted distyryl benzene for metal ion sensing
N. Arul Murugan, R. Zalesny, J. Kongsted and H. Ågren J. Chem. Theory Comput., 10 (2), 778–788(2014)
My main Research Topics
o Hybrid QM/MM modeling of structure and properties.
o Ab initio based novel materials design.
o Behavior of molecules in restricted dimensions.
o Molecular aggregation
o Materials under extreme pressure and temperature.
o Code development.
My current Projects:
o Color modeling (Solvatochromism, thermochromism, enzymichromism, metallochromism).
o Solvent and protein cavity effects on molecular structure and conformational distribution in flexible molecules.
o Modeling structure and properties of silicon clusters in solution
o Investigations into short-range order in hydrogen-bond network forming liquids
o Hydrogen bond break dynamics in the vicinity of biological molecules