Structural and Chemical Analysis of Organic and Inorganic Compounds -- 专题文献

近5年高被引文献

Annals of the Rheumatic Diseases

paratext Full Text OpenAlex 426 FWCI0

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

review Full Text OpenAlex 152 FWCI4.548

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

article Full Text OpenAlex 92 FWCI6.94

Biological activity of oxadiazole and thiadiazole derivatives

review Full Text OpenAlex 89 FWCI3.026

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

article Full Text OpenAlex 75 FWCI9.005

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

article Full Text OpenAlex 72 FWCI8.645

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

article Full Text OpenAlex 68 FWCI4.055

Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

article Full Text OpenAlex 63 FWCI5.299

Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

article Full Text OpenAlex 60 FWCI3.133

Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response

article Full Text OpenAlex 56 FWCI3.256

专题：Structural and Chemical Analysis of Organic and Inorganic Compounds

最新文献

N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide

INTERACTION OF SULPHUR AND SULPHUR-CONTAINING COMPOUNDS WITH AMINES

DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus

Synthesis, molecular structure, intramolecular interactions and chemical reactivity analysis of a new hydrazone derived from ethyl α-cyano-5-formyl-2-pyrroleacrylate: Experimental and theoretical (DFT and QTAIM) approach

In Silico drug evaluation by molecular docking, ADME studies and DFT calculations of 2-(6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl)-N, N-dipropylacetamide

Synthesis, structure, Hirshfeld surface analysis, molecular docking, and molecular dynamic studies of two carbendazim salts

N-naphthyl-3-ethoxysalicylideneimine: Synthesis, crystal structure, optical properties, theoretical calculations

Theoretical study of the ESIPT mechanism of 2-(Benzothiazol-2-yl)-5-bromophenol(BBS-OH) and its derivatives

Chain Motifs of Acid Molecules Formed by Symmetric O···H···O and Asymmetric O–H···O Hydrogen Bonds for Salts of Miconazole with Isomeric Pyridinedicarboxylic Acids

6-(Diphenylphosphoryl)-3,3′,6′-tris(10H-phenoxazin-10-yl)- [1,1′-biphenyl]-2,2′-dicarbonitrile, C₆₂H₃₈N₅O₄P

近5年高被引文献

Annals of the Rheumatic Diseases

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

Biological activity of oxadiazole and thiadiazole derivatives

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

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

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response

专题：Structural and Chemical Analysis of Organic and Inorganic Compounds

最新文献

N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide

INTERACTION OF SULPHUR AND SULPHUR-CONTAINING COMPOUNDS WITH AMINES

DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus

Synthesis, molecular structure, intramolecular interactions and chemical reactivity analysis of a new hydrazone derived from ethyl α-cyano-5-formyl-2-pyrroleacrylate: Experimental and theoretical (DFT and QTAIM) approach

In Silico drug evaluation by molecular docking, ADME studies and DFT calculations of 2-(6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl)-N, N-dipropylacetamide

Synthesis, structure, Hirshfeld surface analysis, molecular docking, and molecular dynamic studies of two carbendazim salts

N-naphthyl-3-ethoxysalicylideneimine: Synthesis, crystal structure, optical properties, theoretical calculations

Theoretical study of the ESIPT mechanism of 2-(Benzothiazol-2-yl)-5-bromophenol(BBS-OH) and its derivatives

Chain Motifs of Acid Molecules Formed by Symmetric O···H···O and Asymmetric O–H···O Hydrogen Bonds for Salts of Miconazole with Isomeric Pyridinedicarboxylic Acids

6-(Diphenylphosphoryl)-3,3′,6′-tris(10H-phenoxazin-10-yl)- [1,1′-biphenyl]-2,2′-dicarbonitrile, C62H38N5O4P

近5年高被引文献

Annals of the Rheumatic Diseases

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

Biological activity of oxadiazole and thiadiazole derivatives

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

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

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response

6-(Diphenylphosphoryl)-3,3′,6′-tris(10H-phenoxazin-10-yl)- [1,1′-biphenyl]-2,2′-dicarbonitrile, C₆₂H₃₈N₅O₄P