Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

Synthesis of Novel Nano-Sulfonamide Metal-Based Corrosion Inhibitor Surfactants

(2022) Manal M. Khowdiary et al.   Materials

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

(2022) Tomsmith O. Unimuke et al.   ACS Omega

Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar cell

(2022) Fredrick C. Asogwa et al.   JOURNAL OF MOLECULAR MODELING

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

(2022) Uzitem J. Undiandeye et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H NMR, UV–vis, FT-Raman, FT-IR, and DFT approach

(2022) Tomsmith O. Unimuke et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material

(2022) Emna Jaziri et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

(2022) Wilfred Emori et al.   JOURNAL OF MOLECULAR STRUCTURE

Understanding the influence of alkyl-chains and hetero-atom (C, S, O) doped electron-acceptor fullerene-free benzothiazole for application in organic solar cell: first principle perception

(2022) Hitler Louis et al.   OPTICAL AND QUANTUM ELECTRONICS

Construction, petro-collecting/dispersing capacities, antimicrobial activity, and molecular docking study of new cationic surfactant-sulfonamide conjugates

(2021) Ahmed H. Tantawy et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide

(2021) N. Elangovan et al.   Heliyon

Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods

(2021) Caspar Jonas Schattenberg et al.   Journal of Chemical Theory and Computation

Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

(2021) Hitler Louis et al.   MATERIALS CHEMISTRY AND PHYSICS

Anti-diabetic drugs recent approaches and advancements

(2020) Jayanta Dowarah et al.   BIOORGANIC & MEDICINAL CHEMISTRY

A systematic benchmarking of 31 P and 19 F NMR chemical shift predictions using different DFT / GIAO methods and applying linear regression to improve the prediction accuracy

(2020) Peng Gao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ionization Energy and Reduction Potential in Ferrocene Derivatives: Comparison of Hybrid and Pure DFT Functionals

(2020) Mateja Toma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Sulfonamides Are an Overlooked Class of Electron Donors in Luminogenic Luciferins and Fluorescent Dyes

(2019) Deepak K. Sharma et al.   ORGANIC LETTERS

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

(2019) Baimei Shi et al.   JOURNAL OF CHEMICAL PHYSICS

Range-separated hybrid density functionals made simple

(2019) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Sulfonamide derivatives as multi-target agents for complex diseases

(2019) Sinem Apaydın et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Novel benzenesulfonamide and 1,2-benzisothiazol-3(2H)-one-1,1-dioxide derivatives as potential selective COX-2 inhibitors

(2019) Ehab S. Taher et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The new zinc phthalocyanine having high singlet oxygen quantum yield substituted with new benzenesulfonamide derivative groups containing schiff base

(2019) Mehmet Pişkin et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular structure of 1,4-bis(substituted-carbonyl)benzene: A combined experimental and theoretical approach

(2019) Ezzat Khan et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study

(2018) Noemí Hernández-Haro et al.   CHEMICAL PHYSICS

New oligoether plasticizers for poly(ethylene oxide)-based solid polymer electrolytes

(2018) Qiang Ma et al.   IONICS

Synthesis, biological evaluation, molecular docking and DFT calculations of novel benzenesulfonamide derivatives

(2018) Asmaa M. Fahim et al.   JOURNAL OF MOLECULAR STRUCTURE

Therapeutic potential of targeting the Wnt/β-catenin signaling pathway in colorectal cancer

(2018) Xiaofei Cheng et al.   BIOMEDICINE & PHARMACOTHERAPY

Sulfonamides removal under different redox conditions and microbial response to sulfonamides stress during riverbank filtration: A laboratory column study

(2018) Ying Bai et al.   CHEMOSPHERE

A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds

(2017) Zeenat Zara et al.   JOURNAL OF MOLECULAR STRUCTURE

Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

(2014) Rui P. P. Neves et al.   Journal of Chemical Theory and Computation

Structure, vibrational, electronic, NBO and NMR analyses of 4-amino-N-[2-pyridinyl] benzene sulfonamide (sulfapyridine) by experimental and theoretical approach

(2014) G. Velraj et al.   JOURNAL OF MOLECULAR STRUCTURE

Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis

(2014) N. Karthikeyan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Intramolecular hydrogen bond in the push–pull CF3-aminoenones: DFT and FTIR study, NBO analysis

(2014) N.N. Chipanina et al.   TETRAHEDRON

Design and synthesis of non-TZD peroxisome proliferator-activated receptor γ (PPARγ) modulator

(2013) Nabajyoti Deka et al.   MEDICINAL CHEMISTRY RESEARCH

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

(2012) Yury Minenkov et al.   DALTON TRANSACTIONS

Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations

(2012) Patricio Leyton et al.   JOURNAL OF MOLECULAR STRUCTURE

Multiwfn: A multifunctional wavefunction analyzer

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

Spectroscopic Studies and Crystal Structure of 4-(2-Hydroxy-3-Methoxybenzylideneamino)-N-(5-Methylisoxazol-3-yl) Benzenesulfonamide

(2010) Mustafa Yıldız et al.   JOURNAL OF CHEMICAL CRYSTALLOGRAPHY

Accurate Estimation of the One-Electron Reduction Potentials of Various Substituted Quinones in DMSO and CH3CN

(2010) Xiao-Qing Zhu et al.   JOURNAL OF ORGANIC CHEMISTRY

Validity of the Extended Koopmans’ Theorem

(2009) Matthias Ernzerhof   Journal of Chemical Theory and Computation

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS