Swaminathan Angeline Vedha

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Publications (13)

• DFT-TDDFT framework of diphenylamine based mixed valence compounds for optoelectronic applications – Structural modification of π-acceptors
  Computational Materials Science 2019 DOI: 10.1016/j.commatsci.2019.02.014
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• Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study
  Theoretical Chemistry Accounts 2019 DOI: 10.1007/s00214-019-2448-8
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• Noncovalent interactions between the second coordination sphere and the active site of [NiFeSe] hydrogenase
  RSC Advances 2016 DOI: 10.1039/c6ra11295a
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• Insights from the computational studies on the oxidized as-isolated state of [NiFeSe] hydrogenase from D. vulgaris Hildenborough
  Physical Chemistry Chemical Physics 2015 DOI: 10.1039/c5cp03071d
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• A DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications
  Dyes and Pigments 2014 DOI: 10.1016/j.dyepig.2013.09.016
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• A new turn in codon-anticodon selection through halogen bonds
  Physical Chemistry Chemical Physics 2014 DOI: 10.1039/c3cp54442g
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• Atomic partitioning of M-H2 bonds in [NiFe] hydrogenase-a test case of concurrent binding
  Physical Chemistry Chemical Physics 2014 DOI: 10.1039/c4cp00526k
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• Computational evaluation of optoelectronic and photophysical properties of unsymmetrical distyrylbiphenyls
  RSC Advances 2014 DOI: 10.1039/c4ra07809h
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• The metal delivery mechanism of transferrin and the role of bent metallocene metals towards anticancer activity-a theoretical exploration
  RSC Advances 2014 DOI: 10.1039/c3ra46422a
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• The nature of hydrogen bonding in R22(8) crystal motifs - A computational exploration
  Molecular Physics 2014 DOI: 10.1080/00268976.2014.937780
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