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,
Sweden.
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)
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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)
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My main Research Topics
o Hybrid QM/MM modeling of structure and properties.
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o Ab initio based novel materials design.
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o Behavior of molecules in restricted dimensions.
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o Molecular aggregation
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o Materials under extreme pressure and temperature.
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o Code development.
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My current Projects:
o Color modeling (Solvatochromism, thermochromism, enzymichromism, metallochromism).
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o Solvent and protein cavity effects on molecular structure and conformational distribution in flexible molecules.
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o Modeling structure and properties of silicon clusters in solution
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o Investigations into short-range order in hydrogen-bond network forming liquids
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o Hydrogen bond break dynamics in the vicinity of biological molecules
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murugan-at-theochem.kth.se