|
|
|
A new mixed-ligand zinc(II) complex of 3-hydroxy and 4-chloro substituted pyridine-2-carboxylic acid: Synthesis, characterization, NLO properties and DFT calculation
|
|
|
|
Theoretical Investigation of Structural, Spectroscopic (IR, 1H and 13 C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate
|
|
|
|
An investigation on spectroscopic, linear and nonlinear optical parameters of a potential NLO compound
|
|
|
|
In vitro α-glucosidase, docking and density functional theory studies on novel azide metal complexes
|
|
|
|
Novel schiff base-azide metal complexes: Synthesis, spectral, nonlinear optics, and DFT studies
|
|
|
|
Comparative assessment of structure–property relationships of new Cu(II) complex in selected density functionals
|
|
|
|
Influence of Co(II) and Cd(II) metal ions on structural, electronic and nonlinear optical properties of 4-methoxypyridine-2-carboxylic acid complexes: An experimental and computational study
|
|
|
|
In vitro α-glucosidase, docking and density functional theory studies on novel azide metal complexes
|
|
|
|
Comparative assessment of structure–property relationships of new Cu(II) complex in selected density functionals
|
|
|
|
In vitro α-glucosidase, docking and density functional theory studies on novel azide metal complexes
|
|
|
|
Influence of Co(II) and Cd(II) Metal Ions on Structural, Electronic and Nonlinear Optical Properties of 4-methoxypyridine-2-carboxylic Acid Complexes: An Experimental and Computational Study
|
|
|
|
Novel schiff base-azide metal complexes: Synthesis, spectral, nonlinear optics, and DFT studies
|
|
|
|
Novel schiff base-azide metal complexes: Synthesis, spectral, nonlinear optics, and DFT studies
|
|
|
|
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
|
|
|
|
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials
|
|
|
|
Experimental and Computational Interaction Studies of (E)-N\u2019-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with α-Glucosidase and α-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study
|
|
|
|
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
|
|
|
|
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials
|
|
|
|
A theoretical investigation on hirshfeld surface, IR., UV–Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(l-proline)zinc(II)
|
|
|
|
A theoretical investigation on hirshfeld surface, IR., UV–Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(l-proline)zinc(II)
|
|
|
|
Experimental and Computational Interaction Studies of (E)-N’-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with α-Glucosidase and α-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study
|
|
|
|
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials
|
|
|
|
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
|
|
|
|
The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study
|
|
|
|
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
|
|
|
|
Ab-Initio study of dopamine, absorbic acid and uric acid adsorption on graphene and InBi monolayer with effects of charging and green’s function method
|
|
|
|
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
|
|
|
|
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials
|
|
|
|
Experimental and Computational Interaction Studies of (E)-N’-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with α-Glucosidase and α-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study
|
|
|
|
2-thioxo-3N-(2-ethoxyphenyl)-5[4′-methyl-3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation
|
|
|
|
A theoretical investigation on hirshfeld surface, IR., UV–Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(l-proline)zinc(II)
|
|
|
|
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials
|
|
|
|
Synthesis, DFT calculations, α‐glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
|
|
|
|
Static/dynamic first and second order hyperpolarizabilities, optimized structures, IR, UV–Vis, 1H and 13C NMR spectra for effective charge transfer compounds: A DFT study
|
|
|
|
Ab-Initio study of dopamine, absorbic acid and uric acid adsorption on graphene and InBi monolayer with effects of charging and green’s function method
|
|
|
|
The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study
|
|
|
|
Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6‐chloropyridine‐2‐carboxylic acid
|
|
|
|
Synthesis, crystal structure, spectroscopic characterization, α-glucosidase inhibition and computational studies of (E)-5-methyl-N\u2032-(pyridin-2-ylmethylene)-1H-pyrazole-3-carbohydrazide
|
|
|
|
Experimental and theoretical approaches on structural, spectroscopic (FT-IR and UV-Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6-chloropyridine-2-carboxylic acid
|
|
|
|
Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6‐chloropyridine‐2‐carboxylic acid
|
|
|
|
First and second order hyperpolarizabilities of flavonol derivatives: A density functional theory study
|
|
|
|
Synthesis, crystal structure, spectroscopic characterization, α-glucosidase inhibition and computational studies of (E)-5-methyl-N\u2032-(pyridin-2-ylmethylene)-1H-pyrazole-3-carbohydrazide
|
|
|
|
First and second order hyperpolarizabilities of flavonol derivatives: A density functional theory study
|
|
|
|
Synthesis, crystal structure, spectroscopic characterization, α-glucosidase inhibition and computational studies of (E)-5-methyl-N′-(pyridin-2-ylmethylene)-1H-pyrazole-3-carbohydrazide
|
|
|
|
Experimental and Computational Interaction Studies of (E)-N’-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with α-Glucosidase and α-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study
|
|
|
|
Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6‐chloropyridine‐2‐carboxylic acid
|
|
|
|
Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study
|
|
|
|
First and second order hyperpolarizabilities of flavonol derivatives: A density functional theory study
|
|
|
|
2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation
|
|
|
|
Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations
|
|
|
|
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
|
|
|
|
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
|
|
|
|
Crystallographic, spectroscopic, thermal, optical investigations and density functional theory calculations for novel Co(II) and Mn(II) complexes
|
|
|
|
Novel Mn(II) and Zn(II) complexes of 6\u2010bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations
|
|
|
|
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
|
|
|
|
Novel Mn(II) and Zn(II) complexes of 6\u2010bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations
|
|
|
|
Crystallographic, spectroscopic, thermal, optical investigations and density functional theory calculations for novel Co(II) and Mn(II) complexes
|
|
|
|
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
|
|
|
|
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
|
|
|
|
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
|
|
|
|
Novel Mn(II) and Zn(II) complexes of 6\u2010bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations
|
|
|
|
Concentration effects on optical properties, DFT, crystal characterization and alpha-glucosidase activity studies: Novel Zn(II) complex
|
|
|
|
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent alpha-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
|
|
|
|
Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine
|
|
|
|
Synthesis, crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) and nonlinear optical properties of a novel potential HIV-1 protease inhibitor
|
|
|
|
Synthesis, crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) and nonlinear optical properties of a novel potential HIV-1 protease inhibitor
|
|
|
|
Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine
|
|
|
|
Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4 ’xx-dimethyl-2,2 ’xx-bipyridyl as alpha-glucosidase inhibitors
|
|
|
|
Synthesis, spectral properties, alpha-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
|
|
|
|
Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4‐methoxy‐pyridine‐2‐carboxylic acid, molecular docking studies and investigation of their anti‐tumor effects iin vitro/i/title
|
|
|
|
Synthesis, spectral properties, in vitro alpha-glucosidase inhibitory activity and quantum chemical calculations of novel mixed-ligand M(II) complexes containing 1,10-phenanthroline
|
|
|
|
Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
|
|
|
|
Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4\u2032-dimethyl-2,2\u2032-dipyridyl
|
|
|
|
Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4′-dimethyl-2,2′-dipyridyl
|
|
|
|
Synthesis, spectral properties, in vitro α-glucosidase inhibitory activity and quantum chemical calculations of novel mixed-ligand M(II) complexes containing 1,10-phenanthroline
|
|
|
|
Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
|
|
|
|
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
|
|
|
|
Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors
|
|
|
|
Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors
|
|
|
|
Synthesis, spectral properties, in vitro/i α‐glucosidase inhibitory activity and quantum chemical calculations of novel mixed‐ligand M(II) complexes containing 1,10‐phenanthroline
|
|
|
|
Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4′-dimethyl-2,2′-dipyridyl
|
|
|
|
Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
|
|
|
|
Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine
|
|
|
|
Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4‐methoxy‐pyridine‐2‐carboxylic acid, molecular docking studies and investigation of their anti‐tumor effects iin vitro/i/title
|
|
|
|
Structural, Spectroscopic, Electronic Analysis with Nonlinear Optical Activity of L-Methionine L-Methioninium Hydrogen Maleate: a DFT study
|
|
|
|
Synthesis, crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) and nonlinear optical properties of a novel potential HIV-1 protease inhibitor
|
|
|
|
A new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential α-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations
|
|
|
|
A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking
|
|
|
|
Crystal structure and Hirshfeld surface analysis of ( iE/i )-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2 iH/i )-one/title
|
|
|
|
Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N’xx-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
|
|
|
|
Two New Co(II) Complexes of Picolinate: Synthesis, Crystal Structure, Spectral Characterization, α-Glucosidase İnhibition and TD/DFT Study
|
|
|
|
A novel series of mixed-ligand M(II) complexes containing 2,2′-bipyridyl as potent α-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking
|
|
|
|
Novel Cu(II), Co(II) and Zn(II) metal complexes with mixed-ligand: Synthesis, crystal structure, α-glucosidase inhibition, DFT calculations, and molecular docking
|
|
|
|
A novel series of M(II) complexes of 6-methylpyridine-2-carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, alpha-glucosidase activity, density functional theory calculations and molecular docking
|
|
|
|
Two New Co(II) Complexes of Picolinate: Synthesis, Crystal Structure, Spectral Characterization, -Glucosidase nhibition and TD/DFT Study
|
|
|
|
A novel series of mixed-ligand M(II) complexes containing 2,2′-bipyridyl as potent α-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking
|
|
|
|
Novel Cu(II), Co(II) and Zn(II) metal complexes with mixed-ligand: Synthesis, crystal structure, α-glucosidase inhibition, DFT calculations, and molecular docking
|
|
|
|
A new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential alpha-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations
|
|
|
|
title Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4‐methoxy‐pyridine‐2‐carboxylic acid, molecular docking studies and investigation of their anti‐tumor effects iin vitro/i/title
|
|
|
|
title Crystal structure and Hirshfeld surface analysis of ( iE/i )-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2 iH/i )-one/title
|
|
|
|
A new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential α-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations
|
|
|
|
A new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential α-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations
|
|
|
|
A novel series of mixed-ligand M(II) complexes containing 2,2′-bipyridyl as potent α-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking
|
|
|
|
A novel series of mixed-ligand M(II) complexes containing 2,2′-bipyridyl as potent α-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking
|
|
|
|
A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking
|
|
|
|
Novel Cu(II), Co(II) and Zn(II) metal complexes with mixed-ligand: Synthesis, crystal structure, α-glucosidase inhibition, DFT calculations, and molecular docking
|
|
|
|
Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and α-Glucosidase inhibition studies
|
|
|
|
1H-pyrazole-3-carboxylic acid: Experimental and computational study
|
|
|
|
Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters
|
|
|
|
Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2-pyridinecarboxylic acid
|
|
|
|
Crystal structure and Hirshfeld surface analysis of (succinato-κO)[N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine-κ5O,N,N′,O′,O′′]nickel(II) tetrahydrate
|
|
|
|
Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and α-Glucosidase inhibition studies
|
|
|
|
Antimicrobial activities, DNA interactions, spectroscopic (FT-IR and UV-Vis) characterizations, and DFT calculations for pyridine-2-carboxylic acid and its derivates
|
|
|
|
Crystal structure, spectroscopic (FT-IR, 1 H and 13 C NMR) characterization and density functional theory calculations on Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate
|
|
|
|
Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and α-Glucosidase inhibition studies
|
|
|
|
5-Methyl-2-thiophenecarboxaldehyde: Experimental and TD/DFT study
|
|
|
|
1 H –pyrazole–3–carboxylic acid: Experimental and computational study
|
|
|
|
5-Methyl-2-thiophenecarboxaldehyde: Experimental and TD/DFT study
|
|
|
|
Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2-pyridinecarboxylic acid
|
|
|
|
Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study
|
|
|
|
Antimicrobial activities, DNA interactions, spectroscopic (FT-IR and UV-Vis) characterizations, and DFT calculations for pyridine-2-carboxylic acid and its derivates
|
|
|
|
A Theoretical Study on N′-[(Z)-(4-Methylphenyl)Methylidene]-4-Nitrobenzohydrazide (NMPMN)
|
|
|
|
Crystal structure, spectroscopic (FT-IR, 1 H and 13 C NMR) characterization and density functional theory calculations on Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate
|
|
|
|
Crystal structure and Hirshfeld surface analysis of (succinato-κO)[N,N,N’,N’-tetrakis(2-hydroxyethyl)ethylenediamine-κ5O,N,N’,O’,O’’]nickel(II) tetrahydrate
|
|
|
|
Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV–Vis spectra, refractive index, band gap and NLO parameters
|
|
|
|
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
|
|
|
|
3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide molekülünün geometrik yapısının incelenmesi
|
|
|
|
A novel Cu(II) Complex of Picolinate and 1,10-Phenanthroline: Preparation, Crystal Structure Determination, Spectroscopic Characterization and Nonlinear Optical Studies
|
|
|
|
Structure-property relationship of 3-(N-phthalimidomethyl)-4-amino-1,2,4-triazole-5-thione: A structural, spectroscopic and DFT study
|
|
|
|
Solvent effect in implicit/explicit model on FT–IR, 1 H, 13 C and 19 F NMR, UV–vis and fluorescence spectra, linear, second– and third–nonlinear optical parameters of 2–(trifluoromethyl)benzoic acid: Experimental and computational study
|
|
|
|
Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study
|
|
|
|
Spectroscopic (FT-IR, 1 H and 13 C NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)
|
|
|
|
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
|
|
|
|
Solvent effect in implicit/explicit model on FT-IR, H-1, C-13 and F-19 NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study
|
|
|
|
Spectroscopic (FT-IR,H-1 and C-13 NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)
|
|
|
|
Density functional theory calculations on (2e)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl) prop-2-en-1-one
|
|
|
|
DFT calculations on spectroscopic, structural and NLO properties of silver (I) complex with picolinamide
|
|
|
|
Synthesis crystal structure spectroscopic characterization and nonlinear optical properties of manganese II complex of picolinate A combined experimental and computational study
|
|
|
|
DFT calculations on spectroscopic and structural properties of a NLO chromophore
|
|
|
|
A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one
|
|
|
|
A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta
|
|
|
|
Synthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-L-asparagine (NPLAS): A potential nonlinear optical material
|
|
|
|
Aldehyde Substituted Phthalocyanines: Synthesis, Characterization and Investigation of Photophysical and Photochemical Properties
|
|
|
|
Synthesis, X-Ray crystal structure, photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal
|
|
|
|
Synthesis molecular structure spectral analysis and nonlinear optical studies on 4 4 bromophenyl 1 tert butyl 3 methyl 1H pyrazol 5 amine A combined experimental and DFT approach
|
|
|
|
Synthesis crystal structure spectroscopic characterization and nonlinear optical properties of manganese II complex of picolinate A combined experimental and computational study
|
|
|
|
Density functional theory calculations on conformational spectroscopic and electrical properties of 3 2 3 dimethoxyphenyl 1 pyridin 2 yl prop 2 en 1 one a potential nonlinear optical material
|
|
|
|
A theoretical study on structural spectroscopic electronic and nonlinear optical properties of 1 E 4 morpholin 4 yl phenyl imino methyl naphthalen 2 ol
|
|
|
|
Synthesis spectroscopic characterization and DFT calculations on N Phenylsulfonyl l asparagine NPLAS A potential nonlinear optical material
|
|
|
|
Aldehyde Substituted Phthalocyanines Synthesis Characterization and Investigation of Photophysical and Photochemical Properties
|
|
|
|
A Theoretical Study on Structural Spectroscopic Electronic and Nonlinear Optical Properties of 1 E 4 Morpholin 4 Yl Phenyl Imino Methyl Naphthalen 2 Ol
|
|
|
|
Synthesis molecular structure spectral analysis and nonlinear optical studies on 4 4 bromophenyl 1 tert butyl 3 methyl 1H pyrazol 5 amine A combined experimental and DFT approach
|
|
|
|
Synthesis crystal structure spectroscopic characterization and nonlinear optical properties of manganese II complex of picolinate A combined experimental and computational study
|
|
|
|
Synthesis crystal structure spectroscopic characterization and nonlinear optical properties of manganese II complex of picolinate A combined experimental and computational study
|
|
|
|
Density functional theory calculations on conformational spectroscopic and electrical properties of 3 2 3 dimethoxyphenyl 1 pyridin 2 yl prop 2 en 1 one a potential nonlinear optical material
|
|
|
|
Synthesis molecular structure spectral analysis and nonlinear optical studies on 4 4 bromophenyl 1 tert butyl 3 methyl 1H pyrazol 5 amine A combined experimental and DFT approach
|
|
|
|
Solvatochromic effect on UV vis absorption and fluorescence emission spectra second and third order nonlinear optical properties of dicyanovinyl substituted thienylpyrroles DFT and TDDFT study
|
|
|
|
A cobalt II complex with 6 methylpicolinate Synthesis characterization second and third order nonlinear optical properties and DFT calculations
|
|
|
|
Synthesis spectroscopic characterization and DFT calculations on N Phenylsulfonyl l asparagine NPLAS A potential nonlinear optical material
|
|
|
|
Structural spectroscopic nonlinear optical and electronic properties of calcium N phthaloylglycinate A combined experimental and theoretical study
|
|
|
|
Optimized geometry vibration IR and Raman spectra and nonlinear optical activity of p nitroanilinium perchlorate molecule A theoretical study
|
|
|
|
Solvent Effects on Molecular Structure Vibrational Frequencies and NLO Properties of N 2 3 Dichlorophenyl 2 Nitrobenzene Sulfonamide a Density Functional Theory Study
|
|
|
|
Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach
|
|
|
|
Density functional theory calculations on conformational spectroscopic and electrical properties of 3 2 3 dimethoxyphenyl 1 pyridin 2 yl prop 2 en 1 one a potential nonlinear optical material
|
|
|
|
Synthesis molecular structure spectral analysis and nonlinear optical studies on 4 4 bromophenyl 1 tert butyl 3 methyl 1H pyrazol 5 amine A combined experimental and DFT approach
|
|
|
|
Synthesis crystal structure spectroscopic characterization and nonlinear optical properties of manganese II complex of picolinate A combined experimental and computational study
|
|
|
|
Optimized geometry vibration IR and Raman spectra and nonlinear optical activity of p nitroanilinium perchlorate molecule A theoretical study
|
|
|
|
Aldehyde Substituted Phthalocyanines Synthesis Characterization and Investigation of Photophysical and Photochemical Properties
|
|
|
|
Solvent Effects on Molecular Structure Vibrational Frequencies and NLO Properties of N 2 3 Dichlorophenyl 2 Nitrobenzene Sulfonamide a Density Functional Theory Study
|
|
|
|
Solvatochromic effect on UV vis absorption and fluorescence emission spectra second and third order nonlinear optical properties of dicyanovinyl substituted thienylpyrroles DFT and TDDFT study
|
|
|
|
Synthesis spectroscopic characterization and DFT calculations on N Phenylsulfonyl l asparagine NPLAS A potential nonlinear optical material
|
|
|
|
A Theoretical Study on Structural Spectroscopic Electronic and Nonlinear Optical Properties of 1 E 4 Morpholin 4 Yl Phenyl Imino Methyl Naphthalen 2 Ol
|
|
|
|
A cobalt II complex with 6 methylpicolinate Synthesis characterization second and third order nonlinear optical properties and DFT calculations
|
|
|
|
Synthesis X Ray crystal structure photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1 10 phenantroline toward the designing of new high NLO response crystal
|
|
|
|
Structural spectroscopic nonlinear optical and electronic properties of calcium N phthaloylglycinate A combined experimental and theoretical study
|
|
|
|
Synthesis spectroscopic characterization second and third order nonlinear optical properties and DFT calculations of a novel Mn II complex
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of triaqua 1 10 phenanthroline 2 9 dicarboxylato manganese II dihydrate A combined experimental and theoretical study
|
|
|
|
Geometry Optimization Spectral Analysis Molecular Electrostatic Potential Surface and Nonlinear Optical Activity of 4 Methyl Anilinium Phenolsulfonate a DFT Study
|
|
|
|
The Synthesis Characterization Crystal Structure and Photophysical Properties of a New Meso BODIPY Substituted Phthalonitrile
|
|
|
|
Synthesis crystal structure spectroscopic characterization and nonlinear optical properties of Co II picolinate complex
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of Nickel II complex with picolinate A combined experimental and theoretical study
|
|
|
|
Comparative study of DFT B3LYP B3PW91 and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone
|
|
|
|
Synthesis structural and spectroscopic evaluations and nonlinear optical properties of 3 5 bis 4 methoxyphenyl 4 5 dihydro 1H pyrazole 1 carbothioic O acid
|
|
|
|
The effects of electronegative substituent atoms on structural vibrational electronic and NLO properties of some 4 nitrostilbene derivates
|
|
|
|
A theoretical study on structural spectroscopic electronic and electric properties of 4 chloro 4 nitrostilbene
|
|
|
|
Theoretical Investigation of N Methyl N 4 nitrobenzylidene pyrazine 2 carbohydrazide Conformational Study NBO Analysis Molecular Structure and NMR Spectra
|
|
|
|
The Synthesis, Characterization, Crystal Structure and Photophysical Properties of a New Meso-BODIPY Substituted Phthalonitrile
|
|
|
|
Theoretical investigation of N Methyl N 4 nitrobenzylidene pyrazine 2 carbohydrazide conformational Study NBO analysis molecular structure and NMR spectra
|
|
|
|
4 Metoksimetil 1 6 Dimetil 2 Okso 1 2 Dihidropiridin 3 Karbonitril Molekülünün Teorik Olarak İncelenmesi
|
|
|
|
Synthesis, spectroscopic characterization, second and third-order nonlinear optical properties, and DFT calculations of a novel Mn(II) complex
|
|
|
|
A theoretical study on 2 chloro 5 2 hydroxyethyl 4 methoxy 6 methylpyrimidine by DFT ab initio calculations
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of triaqua 1 10 phenanthroline 2 9 dicarboxylato manganese II dihydrate A combined experimental and theoretical study
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of triaqua 1 10 phenanthroline 2 9 dicarboxylato manganese II dihydrate A combined experimental and theoretical study
|
|
|
|
The Synthesis Characterization Crystal Structure and Photophysical Properties of a New Meso BODIPY Substituted Phthalonitrile
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of Nickel II complex with picolinate A combined experimental and theoretical study
|
|
|
|
Synthesis spectroscopic characterization second and third order nonlinear optical properties and DFT calculations of a novel Mn II complex
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of triaqua 1 10 phenanthroline 2 9 dicarboxylato manganese II dihydrate A combined experimental and theoretical study
|
|
|
|
Synthesis structural and spectroscopic evaluations and nonlinear optical properties of 3 5 bis 4 methoxyphenyl 4 5 dihydro 1H pyrazole 1 carbothioic O acid
|
|
|
|
Theoretical Investigation of N Methyl N 4 nitrobenzylidene pyrazine 2 carbohydrazide Conformational Study NBO Analysis Molecular Structure and NMR Spectra
|
|
|
|
Comparative study of DFT B3LYP B3PW91 and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone
|
|
|
|
The Synthesis, Characterization, Crystal Structure and Photophysical Properties of a New Meso-BODIPY Substituted Phthalonitrile
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of triaqua 1 10 phenanthroline 2 9 dicarboxylato manganese II dihydrate A combined experimental and theoretical study
|
|
|
|
The Synthesis Characterization Crystal Structure and Photophysical Properties of a New Meso BODIPY Substituted Phthalonitrile
|
|
|
|
A theoretical study on structural spectroscopic electronic and electric properties of 4 chloro 4 nitrostilbene
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of Nickel II complex with picolinate A combined experimental and theoretical study
|
|
|
|
A theoretical study on 2 chloro 5 2 hydroxyethyl 4 methoxy 6 methylpyrimidine by DFT ab initio calculations
|
|
|
|
Geometry Optimization Spectral Analysis Molecular Electrostatic Potential Surface and Nonlinear Optical Activity of 4 Methyl Anilinium Phenolsulfonate a DFT Study
|
|
|
|
Synthesis X ray structure spectroscopic characterization and nonlinear optical properties of triaqua 1 10 phenanthroline 2 9 dicarboxylato manganese II dihydrate A combined experimental and theoretical study
|
|
|
|
Synthesis structural and spectroscopic evaluations and nonlinear opticalproperties of 3 5 bis 4 methoxyphenyl 4 5 dihydro 1H pyrazole 1 carbothioic O acid
|
|
|
|
A theoretical study on structural spectroscopic electronic and electric properties of 4 chloro 4 nitrostilbene
|
|
|
|
Comparative Study of DFT B3LYP B3PW91 and HSEH1PBE Methods Applied to Molecular Structures Spectroscopic and Electronic Properties of Flufenpyr and Amipizone
|
|
|
|
1 Pentamethylbenzyl 3 nbuthylbenzimidazolesilver I bromide complex Synthesis characterization and DFT calculations
|
|
|
|
Theoretical Investigation of 6 3 3 4 4 4 Pentafluoro 2 Hydroxy 1 Butenyl 2 4 Dimethoxy Pyrimidine Molecule
|
|
|
|
Quantum chemical characterization of N 2 hydroxybenzylidene acetohydrazide HBAH A detailed vibrational and NLO analysis
|
|
|
|
Crystal structure and spectroscopic characterization of E 2 4 bromo 2 trifluoromethoxy phenyl imino methyl 4 nitrophenol A combined experimental and computational study
|
|
|
|
Quantum chemical calculations on the geometrical conformational spectroscopic and nonlinear optical parameters of 5 2 Chloroethyl 2 4 dichloro 6 methylpyrimidine
|
|
|
|
An experimental and theoretical study on the novel Z 1 naphthalen 2 ylamino methylene naphthalen 2 1H one crystal
|
|
|
|
Conformational spectroscopic and nonlinear optical properties of biologically active N N dimethyltryptamine molecule A theoretical study
|
|
|
|
Theoretical Investigation of 6 3 3 4 4 4 Pentafluoro 2 Hydroxy 1 Butenyl 2 4 Dimethoxy Pyrimidine Molecule
|
|
|
|
Calculations of Electronic Structure and Nonlinear Optical Parameters of 4 Methoxybenzaldehyde N Methyl 4 Stilbazolium Tosylate
|
|
|
|
Theoretical analysis on structural spectroscopic and electronic properties of some 2 aminobenzimidazole complexes by using PBE1PBE B3LYP and HF methods
|
|
|
|
Theoretical investigations on nonlinear optical and spectroscopic properties of 6 3 3 4 4 4 pentafluoro 2 hydroxy 1 butenyl 2 4 pyrimidinedione An efficient NLO material
|
|
|
|
An experimental and theoretical study on the novel Z 1 naphthalen 2 ylamino methylene naphthalen 2 1H one crystal
|
|
|
|
The synthesis characterization and theoretical study on nicotinic acid 1 2 3 dihydroxyphenyl methylidene hydrazide
|
|
|
|
An experimental and theoretical study on the novel (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one crystal
|
|
|
|
Crystal structure and spectroscopic characterization of E 2 4 bromo 2 trifluoromethoxy phenyl imino methyl 4 nitrophenol A combined experimental and computational study
|
|
|
|
The synthesis characterization and theoretical study on nicotinic acid 1 2 3 dihydroxyphenyl methylidene hydrazide
|
|
|
|
Quantum chemical characterization of N 2 hydroxybenzylidene acetohydrazide HBAH A detailed vibrational and NLO analysis
|
|
|
|
Conformational spectroscopic and nonlinear optical properties of biologically active N N dimethyltryptamine molecule A theoretical study
|
|
|
|
Crystal structure and spectroscopic characterization of E 2 4 bromo 2 trifluoromethoxy phenyl imino methyl 4 nitrophenol A combined experimental and computational study
|
|
|
|
Theoretical Investigation of 6 3 3 4 4 4 Pentafluoro 2 Hydroxy 1 Butenyl 2 4 Dimethoxy Pyrimidine Molecule
|
|
|
|
Structural and Spectroscopic Characterization of 1 5 Bromothiophen 2 yl 3 4 nitrophenyl prop 2 en 1 one An Analysis of Electronic and NLO Properties
|
|
|
|
An experimental and theoretical study on the novel Z 1 naphthalen 2 ylamino methylene naphthalen 2 1H one crystal
|
|
|
|
An experimental and theoretical study on the novel Z 1 naphthalen 2 ylamino methylene naphthalen 2 1H one crystal
|
|
|
|
1 Pentamethylbenzyl 3 nbuthylbenzimidazolesilver I bromide complex Synthesis characterization and DFT calculations
|
|
|
|
Quantum chemical calculations on the geometrical conformational spectroscopic and nonlinear optical parameters of 5 2 Chloroethyl 2 4 dichloro 6 methylpyrimidine
|
|
|
|
Effects of donor acceptor groups on the structural and electronic properties of 4 methoxymethyl 6 methyl 5 nitro 2 oxo 1 2 dihydropyridine 3 carbonitrile
|
|
|
|
Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: A theoretical study
|
|
|
|
Crystal structure and spectroscopic characterization of (E)-2-(((4-bromo-2-(trifluoromethoxy)phenyl)imino)methyl)-4-nitrophenol: A combined experimental and computational study
|
|
|
|
The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide
|
|
|
|
Theoretical investigations on nonlinear optical and spectroscopic properties of 6 3 3 4 4 4 pentafluoro 2 hydroxy 1 butenyl 2 4 pyrimidinedione An efficient NLO material
|
|
|
|
Effects of donor acceptor groups on the structural and electronic properties of 4 methoxymethyl 6 methyl 5 nitro 2 oxo 1 2 dihydropyridine 3 carbonitrile
|
|
|
|
Quantum chemical calculations on the geometrical conformational spectroscopic and nonlinear optical parameters of 5 2 Chloroethyl 2 4 dichloro 6 methylpyrimidine
|
|
|
|
Crystal structure and spectroscopic characterization of E 2 4 bromo 2 trifluoromethoxy phenyl imino methyl 4 nitrophenol A combined experimental and computational study
|
|
|
|
Quantum chemical characterization of N 2 hydroxybenzylidene acetohydrazide HBAH A detailed vibrational and NLO analysis
|
|
|
|
An experimental and theoretical study on the novel Z 1 naphthalen 2 ylamino methylene naphthalen 2 1H one crystal
|
|
|
|
Synthesis and theoretical calculations of carbazole substituted chalcone urea derivatives and studies their polyphenol oxidase enzyme activity
|
|
|
|
Theoretical investigation of 5 2 Acetoxyethyl 6 methylpyrimidin 2 4 dione Conformational study NBO and NLO analysis molecular structure and NMR spectra
|
|
|
|
NLO and NBO Analysis of Sarcosine Maleic Acid by Using HF and B3LYP Calculations
|
|
|
|
Ab initio calculations on adipic acid
|
|
|
|
Quantum chemical computational studies on bis thiourea zinc acetate
|
|
|
|
Theoretical investigation of 5 2 Acetoxyethyl 6 methylpyrimidin 2 4 dione Conformational study NBO and NLO analysis molecular structure and NMR spectra
|
|
|
|
NLO and NBO Analysis of Sarcosine Maleic Acid by Using HF and B3LYP Calculations
|
|
|
|
Quantum chemical computational studies on bis thiourea zinc acetate
|
|
|
|
SPECTROSCOPIC STUDY NLO PROPERTIES AND HOMO LUMO ANALYSIS ON DIFFERENT DONOR AND ACCEPTOR SUBSTITUENTS OF THIAZOLYLAZOPYRIMIDINE CHROMOPHORES
|
|
|
|
Theoretical investigation of 5 2 Acetoxyethyl 6 methylpyrimidin 2 4 dione Conformational study NBO and NLO analysis molecular structure and NMR spectra
|
|
|
|
NLO and NBO Analysis of Sarcosine Maleic Acid by Using HF and B3LYP Calculations
|
|
|
|
NLO and NBO Analysis of Sarcosine Maleic Acid by Using HF and B3LYP Calculations
|
|
|
|
Quantum chemical computational studies on bis thiourea zinc acetate
|
|
|
|
Molecular structure vibrational spectra NLO and NBO analysis of bis 8 oxy 1 methylquinolinium hydroiodide
|
|
|
|
Quantum chemical computational studies on bisthiourea zinc chloride
|
|
|
|
Theoretical investigation of the molecular structure and NMR spectra of N methyl 1H indole 2 carboxamide
|
|
|
|
Molecular structure vibrational spectra NLO and NBO analysis of bis 8 oxy 1 methylquinolinium hydroiodide
|
|
|
|
Theoretical studies on molecular structure and vibrational spectra of 8 hydroxyquinolinium picrate
|
|
|
|
Theoretical studies on molecular structure and vibrational spectra of 8 hydroxyquinolinium picrate
|
|
|
|
A theoretical study on 5 chloro 8 hydroxyquinolinium nitrate
|
|
|
|
A theoretical study on 5 4 chlorophenyl 1H tetrazole
|
|
|
|
A THEORETICAL STUDY ON 5 CHLORO 8 HYDROXYQUINOLINIUM NITRATE
|
|
|
|
A THEORETICAL STUDY ON 5 4 CHLOROPHENYL 1H TETRAZOLE
|
|
|
|
DFT Calculations on the Molecular Structure Vibrational and ChemicalShift Assignments of4 Allyl 2 morpholin 4 ylmethyl 5 pyridin 4 yl 2 4 Dihydro 3H 1 2 4 Triazole 3 Thione
|
|
|
|
L Asparaginyum pikrat molekülünün spektroskopik özelliklerinin teorik olarak incelenmesi
|
|
|
|
Ab initio HF and DFT calculations on an organic non linear optical material
|
|
|
|
Experimental and theoretical study of 4 cyanobenzaldehyde isonicotinoyl hydrazone monohydrate
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of 3 5 bis 4 methylbenzoyl 2 6 bis 4 methylphenyl 4H pyran 4 one A combined experimental and theoretical analysis
|
|
|
|
Ab initio HF and DFT calculations on an organic non linear optical material
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of 3 2 Hydroxyphenyl 4 phenyl 1H 1 2 4 triazole 5 4H thione by DFT and ab initio HF calculations
|
|
|
|
MOLECULAR STRUCTURE VİBRATİONAL SPECTRA AND CHEMİCAL SHİFT PROPERTİES OF ETHYL 6 CHLORO 2 OXO 2H CHROMENE 3 CARBOXYLATE AND ETHYL 6 BROMO 2 OXO 2H CHROMENE 3 CARBOXYLATE CRYSTALS BY DFT AND AB İNİTİO HF
|
|
|
|
Theoretical Studies of Molecular Structure and Vibrational Spectra of Asymmetric Squaraine 2 dimethylamino 4 anilino squaraine
|
|
|
|
Calculated on1H and 13C NMR chemical shifts of 2 4 difluorobenzaldehyde isonicotinoylhydrazone and 2 3 dichlorobenzaldehyde isonicotinoylhydrazone with GIAO IGAIM and CSGT models
|
|
|
|
Vibrational and chemical shift assignments of 1 Bromo2 6 dihydroxybenzene C6H5BrO2 by DFT and ab initio HF calculations
|
|
|
|
Molecular structure vibrational spectra and chemical shift properties of C12H9ClO4 and C12H9BrO4 crystals by Density Functional Theory and ab initio Hartree Fock calculations
|
|
|
|
Molecular Structure, Vibrational Spectra and Chemical Shift Properties of C12H9ClO4 and C2H9BrO4
Crystals by Density Functional Theory and ab initio Hartree-Fock Calculations
|
|
|
|
Dielectrical Properties of a Novel Porcelain Produced from Natural Clay Waste Glass and Fly Ash
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of 3 2 Hydroxyphenyl 4 phenyl 1H 1 2 4 triazole 5 4H thione by DFT and ab initio HF calculations
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of 5 2 Hydroxyphenyl 4 p tolyl 2 4 dihydro 1 2 4 triazole 3 thione by DFT and ab initio HF calculations
|
|
|
|
Ab initio Hartree Fock calculations on linear and second order nonlinear optical properties of new acridine benzothiazolylamine chromophores
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of5 2 Hydroxyphenyl 4 p tolyl 2 4 dihydro 1 2 4 triazole 3 thione byDFT and ab initio HF calculations
|
|
|
|
E E S S bis 2 benzimidazolylmethyl dithioglyoxime synthesis and characterization of heterotrinuclear complexes of and determination of their metal contents by EDXRF analysis
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of 2 8 dihydroxy 1 methoxy p menthane by dft and ab initio hf calculations
|
|
|
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY
|
|
|
|
Determination and analysis of the dispersive optical constants of the 5 5 6 6 tetraphenyl 2 2 bi 1 3 dithiolo 4 5 b 1 4 dithiinylidene DDQ complex thin film
|
|
|
|
Molecular structure IR and NMR spectra of 2 6 distyrylpyridine by density functional theory and ab initio Hartree Fock calculations
|
|
|
|
Determination and analysis of the dispersive optical constants of the 5 5 6 6 tetraphenyl 2 2 bi 1 3 dithiolo 4 5 b 1 4 dithiinylidene DDQ complex thin film
|
|
|
|
Density Functional Theory and ab initio Hartree Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate
|
|
|
|
MOLECULAR STRUCTURE AND VİBRATİONAL ASSİGNMENT OF MELAMİNİUM PHTHALATE BY DENSİTY FUNCTİONAL THEORY DTF AND AB İNİTİO HARTREE FOCK HF CALCULATİONS
|
|
|
|
Linear and non linear optical properties of some donor acceptor oxadiazoles by ab initio Hartree Fock calculations
|
|
|
|
Density Functional Theory and ab initio Hartree Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate
|
|
|
|
Molecular structure and vibrational assignment of melaminium phthalate by density functional theory DFT and ab initio Hartree Fock HF calculations
|
|
|
|
Molecular structure and vibrational and chemical shift assignments of 5 2 Hydroxyphenyl 4 p tolyl 2 4 dihydro 1 2 4 triazole 3 thione by DFT and ab initio HF calculations
|
|
|
|
Linear and non linear optical properties of some donor acceptor oxadiazoles by ab initio Hartree Fock calculations
|
|
|
|
Ab initio Hartree Fock calculations on linear and second order nonlinear optical properties of new acridine benzothiazolylamine chromophores
|
|
|
|
Determination and analysis of the dispersive optical constants of the 5 5 6 6 tetraphenyl 2 2 bi 1 3 dithiolo 4 5 b 1 4 dithiinylidene DDQ complex thin film
|
|
|
|
A theoretical study on 1 thiophen 2 yl methyl 2 thiophen 2 yl 1H benzimidazole
|
|
|
|
Theoretical studies of molecular structure and vibrational spectra of melaminium citrate
|
|
|
|
A theoretical study on N phenyl N 2 thienylmethylene hydrazine
|
|
|
|
A theoretical study on 1 thiophen 2 yl methyl 2 thiophen 2 yl 1H benzimidazole
|
|
|
|
A theoretical study on N phenyl N 2 thienylmethylene hydrazine
|
|
|
|
A theoretical study on1 thiophen 2 yl methyl 2 thiophen 2 yl 1H benzimidazole
|
|
|
|
Theoretical studies of molecular structure and vibrational spectra of melaminium citrate
|
|
|
|
Vibrational spectra and molecular structure of chiral and racemic 4 phenyl 1 3 oxazolidin 2 one by density functional theory and ab initio Hartree Fock calculations
|
|
|
|
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
|
|
|
|
Atalay Y Sancak K Avci D Computational note on theoretical studies of ethene 1 1 2 2 tetrayltetramethylene tetrathiocyanate JOURNAL OF MOLECULAR STRUCTURE THEOCHEM vol 774 pp 33 34 2006
|
|
|
|
Computational note on theoretical studies of ethene 1 1 2 2 tetrayltetramethylene tetrathiocyanate
|
|
|
|
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
|
|
|
|
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree Fock calculations
|
|
|
|
Determination of the optical constants of2 amino 5 phenyl 1 3 4 thiadiazole by Hartree Fock and densityfunctional method B3LYP
|
|
|
|
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree Fock calculations
|
|
|
|
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree Fock calculations
|
|
|
|
Measurements of Ll L L L and L X ray fluorescence cross sections in 70 Z 92 elements excited by 59 543keV photons
|
|
|
|
Measurements of L l L alpha L eta L beta and L gamma X rayfluorescence cross sections in 70 Z 92 elements excited by 59 543keV photons
|
|
|
|
Comparative study of DFT B3LYP B3PW91 and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone
|
İletişim
yatalay@sakarya.edu.tr(264) 295 60 83