Barrier potentials, molecular structure, force filed calculations and quantum chemical studies of some bipyridine di-carboxylic acids using the experimental and theoretical using (DFT, IVP) approach

Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods

(2018) Gaddam Ramesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Vibrational spectroscopic (FT-IR, FT-Raman), anti-inflammatory, docking and molecular characteristic studies of Ni(II) complex of 2-aminonicotinaldehyde using theoretical and experimental methods

(2018) K. Ramaiah et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method

(2017) M. Raja et al.   JOURNAL OF MOLECULAR STRUCTURE

Investigation of torsional potentials, molecular structure, vibrational properties, molecular characteristics and NBO analysis of some bipyridines using experimental and theoretical tools

(2016) J. Prashanth et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach

(2016) D.R. Leenaraj et al.   JOURNAL OF MOLECULAR STRUCTURE

Experimental (FTIR and FT-Raman) and theoretical investigation of some pyridine-dicarboxylic acids

(2015) J. Laxman Naik et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

(2015) N. Swarnalatha et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory

(2013) Sethu Gunasekaran et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Neutral and cationic chiral NCN pincer nickel(ii) complexes with 1,3-bis(2′-imidazolinyl)benzenes: synthesis and characterization

(2011) Dan-Dan Shao et al.   DALTON TRANSACTIONS

Synthesis, Photophysics, Electrochemistry, and Electrogenerated Chemiluminescence of a Homologous Set of BODIPY-Appended Bipyridine Derivatives

(2011) Joel Rosenthal et al.   Journal of Physical Chemistry C

Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree–Fock and DFT calculations

(2011) M. Arivazhagan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Experimental and theoretical studies on o-, m- and p-chlorobenzylideneaminoantipyrines

(2010) Ran Zhang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method

(2009) S. Sebastian et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY