Synthesis, crystal structure, hirshfeld surface analysis, DFT computations and molecular dynamics study of 2-(benzyloxy)-3-phenylquinoxaline

Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7

(2019) Yathreb Oueslati et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical investigation of N-trans-cinnamylidene-m-toluidine by DFT method and molecular docking studies

(2019) Nilgün Ataünal Ancın et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, DFT and POM analyses of cytotoxicity activity of α-amidophosphonates derivatives: Identification of potential antiviral O,O-pharmacophore site

(2019) Khadidja Otmane Rachedi et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, structural and molecular characterization of 2,2-diphenyl-2H,3H,5H,6H,7H-imidazo[2,1-b][1,3]thiazin-3-one

(2019) Walid Guerrab et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, electrochemical, thermal and photophysical characterization of quinoxaline-based π-extended electroluminescent heterocycles

(2018) Tiago E.A. Frizon et al.   DYES AND PIGMENTS

Quinoxaline: An insight into the recent pharmacological advances

(2018) Sana Tariq et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

(2018) S. Sakthivel et al.   JOURNAL OF MOLECULAR STRUCTURE

Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis–azo dye derivatives

(2018) Loutfy H. Madkour et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

(2018) B. Sureshkumar et al.   JOURNAL OF MOLECULAR STRUCTURE

On the understanding of the adsorption of Fenugreek gum on mild steel in an acidic medium: Insights from experimental and computational studies

(2018) Hassane Lgaz et al.   APPLIED SURFACE SCIENCE

An insight into medicinal chemistry of anticancer quinoxalines

(2018) Tanu Kaushal et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

(2018) Serap Uzun et al.   JOURNAL OF MOLECULAR STRUCTURE

Antitumoral activity of quinoxaline derivatives: A systematic review

(2018) M. Montana et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Experimental and theoretical investigation of the inhibitory effect of new pyridazine derivatives for the corrosion of mild steel in 1 M HCl

(2017) Motsie E. Mashuga et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one

(2017) Suhana Arshad et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic characterization of 1-[3-(1 H -imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations

(2017) Javeed Ahmad War et al.   JOURNAL OF MOLECULAR STRUCTURE

A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

(2017) Şaban Erdoğan et al.   JOURNAL OF MOLECULAR STRUCTURE

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

(2017) Campbell F. Mackenzie et al.   IUCrJ

Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents

(2016) Reem I. Al-Wabli et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO 2 at infinite dilution

(2016) Raquel V. Vaz et al.   JOURNAL OF SUPERCRITICAL FLUIDS

Correlating electronic structure with corrosion inhibition potentiality of some bis-benzimidazole derivatives for mild steel in hydrochloric acid: Combined experimental and theoretical studies

(2015) Alokdut Dutta et al.   CORROSION SCIENCE

Quinoxaline, its derivatives and applications: A State of the Art review

(2015) Joana A. Pereira et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

(2015) Zeynep Demircioğlu et al.   JOURNAL OF MOLECULAR STRUCTURE

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor

(2015) Sourav Kr. Saha et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Theoretical evaluation of corrosion inhibition performance of three antipyrine compounds

(2015) Hongfu Mi et al.   Computational and Theoretical Chemistry

SHELXT: Integrating space group determination and structure solution

(2015) George Sheldrick   Acta Crystallographica A-Foundation and Advances

FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

(2014) S.H. Rosline Sebastian et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

N′-Phenyl-N′-[3-(2,4,5-triphenyl-2,5-dihydro-1H-pyrazol-3-yl)quinoxalin-2-yl]benzohydrazide

(2013) Youssef Ramli et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Molecular dynamics simulation and quantum chemical calculations for the adsorption of some Azo-azomethine derivatives on mild steel

(2013) H. Shokry   JOURNAL OF MOLECULAR STRUCTURE

N′-(3-Methylquinoxalin-2-yl)-N′-phenylbenzohydrazide

(2011) Youssef Ramli et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Synthesis and characterization of a quinoxaline compound containing polyphenylphenyl and strong electron-accepting groups, and its multiple applications in electroluminescent devices

(2007) Xinjun Xu et al.   JOURNAL OF MATERIALS CHEMISTRY