Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny

Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach

(2021) Tarun Chaudhary et al.   JOURNAL OF MOLECULAR STRUCTURE

Uptake, distribution and translocation of imidacloprid-loaded fluorescence double hollow shell mesoporous silica nanoparticles and metabolism of imidacloprid in pakchoi

(2021) Meiqing Zhu et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Influence of intramolecular hydrogen bonding interaction on the molecular properties of N- p -tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study

(2018) P. Muthuraja et al.   CHEMICAL PHYSICS LETTERS

Pesticidal compound Pirimicarb: Spectral analysis, DFT computations, molecular docking study and in vitro bioactivity

(2018) P. Divya et al.   CHEMICAL PHYSICS LETTERS

Electronic structure investigations of 4-aminophthal hydrazide by UV–visible, NMR spectral studies and HOMO–LUMO analysis by ab initio and DFT calculations

(2015) K. Sambathkumar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Molecular modeling and spectral comparison for the change in methyl position of nitrophenol compounds 2-methyl-4-nitrophenol and 3-methyl-4-nitrophenol: A density functional theoretical study

(2013) M. Siva Priya et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The CH/π hydrogen bond: Implication in chemistry

(2012) M. Nishio   JOURNAL OF MOLECULAR STRUCTURE

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY