Vibrational and computational analysis for molecular structure properties of N-(2-(trifluoromethyl)phenyl)acetamide: Density functional theory approach

Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug

(2019) Maedeh Kamel et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent

(2019) S. Aayisha et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI)

(2019) Sonia Trabelsi et al.   JOURNAL OF MOLECULAR STRUCTURE

Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

(2018) Houcine Ghalla et al.   COMPUTATIONAL MATERIALS SCIENCE

Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione

(2018) Rachana Joshi et al.   JOURNAL OF MOLECULAR STRUCTURE

Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies

(2018) BR. Raajaraman et al.   JOURNAL OF MOLECULAR STRUCTURE

FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide

(2018) Tuba Özdemir Öge   Journal of Spectroscopy

Generation of 1,2-oxathiolium ions from (arysulfonyl)- and (arylsulfinyl)allenes in Brønsted acids. NMR and DFT study of these cations and their reactions

(2018) Stanislav V Lozovskiy et al.   Beilstein Journal of Organic Chemistry

Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts

(2018) Seif Bennia et al.   PLoS One

Spectroscopic (FTIR, FT-Raman, 1H NMR and UV–Vis) and DFT/TD-DFT studies on cholesteno [4,6-b,c]-2′,5′-dihydro-1′,5′-benzothiazepine

(2018) Mohammad Jane Alam et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

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

Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1 H -1,2,4-triazole-4-ium trioxonitrate

(2017) Sofian Gatfaoui et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

(2017) Ravindra Kumar Singh et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis and biological evaluation of 2-fluoro and 3-trifluoromethyl-phenyl-piperazinylalkyl derivatives of 1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione as potential antidepressant agents

(2016) Agnieszka Zagórska et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Polyfluorinated groups in medicinal chemistry

(2015) Marcella Bassetto et al.   Future Medicinal Chemistry

Evaluation of cell membrane integrity as a potential antimicrobial target for plant products

(2014) Tariro A Chitemerere et al.   BMC Complementary and Alternative Medicine

Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

(2014) Tian Lu et al.   STRUCTURAL CHEMISTRY

Quantitative insights into energy contributions of intermolecular interactions in fluorine and trifluoromethyl substituted isomeric N-phenylacetamides and N-methylbenzamides

(2013) Piyush Panini et al.   CRYSTENGCOMM

Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO–LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches

(2013) K. Sarojini et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods

(2013) T. Rajamani et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Multiwfn: A multifunctional wavefunction analyzer

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

Novel 1,2,3-thiadiazole derivatives as HIV-1 NNRTIs with improved potency: Synthesis and preliminary SAR studies

(2009) Peng Zhan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Efficient π electrons delocalization in prospective push–pull non-linear optical chromophore 4-[N,N-dimethylamino]-4′-nitro stilbene (DANS): A vibrational spectroscopic study

(2007) T. Vijayakumar et al.   CHEMICAL PHYSICS