Spectroscopic, DFT study, and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug

Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies

(2022) S. Manivel et al.   JOURNAL OF MOLECULAR LIQUIDS

Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

(2022) Ededet A. Eno et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation

(2022) Ededet A. Eno et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

(2022) Innocent Benjamin et al.   JOURNAL OF MOLECULAR STRUCTURE

Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

(2022) Chioma G. Apebende et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

(2022) Hitler Louis et al.   ACS Omega

New Idea for Narrowing an Energy Gap by Selective Perturbation of One Frontier Molecular Orbital

(2021) Kazuo Tanaka et al.   CHEMISTRY LETTERS

Numerical Simulation of CZTSe Based Solar Cells Using Different Back Surface Field Layers: Improvement and Comparison

(2021) Rkia El Otmani et al.   JOURNAL OF ELECTRONIC MATERIALS

Cd(II) coordination polymer of fumaric acid and pyridyl-hydrazide Schiff base: Structure, photoconductivity and theoretical interpretation

(2021) Angeera Chandra et al.   INORGANICA CHIMICA ACTA

Molecular polarizability investigation of polar solvents: water, ethanol, and acetone at terahertz frequencies using terahertz time-domain spectroscopy

(2020) Tianyao Zhang et al.   APPLIED OPTICS

TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers

(2020) Nabil Omri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties

(2020) Nabil Al-Zaqri et al.   POLYCYCLIC AROMATIC COMPOUNDS

Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers

(2019) S. ElKhattabi et al.   JOURNAL OF MOLECULAR MODELING

Quantum chemical, experimental, theoretical spectral (FT-IR and NMR) studies and molecular docking investigation of 4,8,9,10-tetraaryl-1,3-diazaadamantan-6-ones

(2019) G. Vengatesh et al.   RESEARCH ON CHEMICAL INTERMEDIATES

RCSB Protein Data Bank: Enabling biomedical research and drug discovery

(2019) David S. Goodsell et al.   PROTEIN SCIENCE

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: a combined DFT and AIM approach

(2015) Eram Khan et al.   NEW JOURNAL OF CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Synthesis of 1-(9-butylcarbazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid derivatives

(2008) B. Sapijanskaite et al.   Chemistry of Heterocyclic Compounds

Synthesis and structure–activity relationships of novel 1-arylmethyl-3-aryl-1H-pyrazole-5-carbohydrazide hydrazone derivatives as potential agents against A549 lung cancer cells

(2008) Yong Xia et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY