QM/MM methodology, docking and spectroscopic (FT-IR/FT-Raman, NMR, UV) and Fukui function analysis on adrenergic agonist

J. Uma Maheswari, S. Muthu, Tom Sundius

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume137
Pages (from-to)841-855
Number of pages15
ISSN1386-1425
DOIs
Publication statusPublished - 25 Feb 2015
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 2,3 Layer
  • Docking
  • Hydrogen bonding
  • NCA
  • Fukui function
  • NBO
  • NONLINEAR-OPTICAL PROPERTIES
  • DFT VIBRATIONAL ANALYSIS
  • AB-INITIO
  • HARTREE-FOCK
  • BROMOBENZENE DERIVATIVES
  • INFRARED-SPECTRA
  • FORCE-FIELD
  • DENSITY
  • IR
  • CHLOROBENZENE
  • 114 Physical sciences

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