Turkish Computational and Theoretical Chemistry
- A Developed QSPR Model for the Melting Points of Isatin Derivatives
- Investigation of salicylidene acylhydrazides derivatives: Molecular Docking, ADMET, and Molecular Dynamic Simulations were used in conjunction towards the design of new Yersinia pseudotuberculosis inhibitors
- Theoretical analysis of ADP molecule in gas phase and aqueous solution: a DFT and PCM/TD-DFT study
- Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach
- Computational investigation of the synthesized new indoline-2,3-dione and their derivatives
- The theoretical study of anticancer rhodium complexes and methyl groups effect on ligands in chemical reactivity, global descriptors, ADMET by DFT study
- Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against Cyclooxygenase-2 Enzyme
- DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene
- Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study
- Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as study of antibacterial activity of two isomers 1.4 and 1.5 on two therapeutic targets E. coli and Helicobacter pylori, by molecular docking
- 2-Phenylethyne-1-Sulfonamide Derivatives as New Drugs Candidates for Heat Shock Protein 70 and Doublecortin-like Kinase
- DNA Codon Recognition by a Cubane Wire: In Silico Approach
- The effective ethanol rate against the toxicity of ethylene glycol
- 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies
- The effects of protecting and acyl groups on the conformation of benzyl α-L-rhamnopyranosides: An in silico study
- In Silico study for investigating and predicting the activities of 7-Hydroxy-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives as Potent Anti-HIV Agents
- An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives
- Computational determination the reactivity of salbutamol and propranolol drugs
- Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body
- Structural Parameters, Electronic, Spectroscopic and Nonlinear Optical Theoretical Research of 1-(m-Chlorophenyl)piperazine (mCPP) Molecule
- Quantitative Structure-Activity Relationships of 1.2.3 Triazole Derivatives as Aromatase Inhibition Activity
- QSAR and Molecular Docking Studies of novel thiophene, pyrimidine, coumarin, pyrazole and pyridine derivatives as Potential Anti-Breast Cancer Agent
- Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach
- Quantitative Structure and activity Relationship of 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives as anti HIV-1 Agents
- A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde
- Structural Characterization, Theoretical Investigation and Hirshfeld Surface Analysis of 2,6-(E,E)-bis((thiophene-2-yl)methylene)cyclohexanone
- The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method
- Optimization and Mathematical Modelling of Gallic Acid Extraction and Determination of Diffusion Coefficients
- Investigation on Molecular Structure, Vibrational Analysis and Thermodynamic Properties of 1-(2,6-dimethylmorpholine-4-yl-methyl)-3-methyl-4-[3-ethoxy-(4-benzenesulfonyloxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one
- A Theoretical Study On The Chemical Activities Of The Mainly Oregano Essential Oils
- A theoretical investigation of TNT in different phases by using DFT
- Density Functional Theory and Single Crystal X-ray Studies on Some Bis-Chalcone Derivatives
- Molecular docking study for evaluating the binding mode and interaction of 2, 4-disubstituted quiloline and its derivatives as potent anti-tubercular agents against Lipoate protein B (LipB)
- The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties
- MULTIVARIANT QSAR MODEL FOR SOME POTENT COMPOUNDS AS POTENTIAL ANTI-TUMOR INHIBITORS: A COMPUTATIONAL APPROACH
- Radiative transition probabilities for 3p63d2 and 3p53d3 transitions in W54+
- Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness
- QSAR Studies of amino-pyrimidine derivatives as Mycobacterium tuberculosis Protein Kinase B inhibitors
- Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study
- New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation
- Theoretical studies of structural, optic and electronic properties of polypyrrole (PPy) oligomer
- A Computational study predicting the chemical reactivity behavior of 1-substituted 9-ethyl-βCCM derivatives: DFT- Based Quantum Chemical Descriptors
- Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT
- Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index
- Theoretical study of the effect of heteroatom on the electronic and molecular properties of isoindoline monomers
- Geometry and electronic properties of Vitamin C.
- Investigation of Proton and Sodium Ion Affinities of Topiramate (anticonvulsant drug) by DFT Calculations
- Investigating Chitosan–Curcumin Nanorings for Containing Fluorouracil
- Spectroscopic and Quantum Chemical Studies on Some β-Lactam Inhibitors
- Benchmark Study of the Exchange-Corrected Density Functionals: Application to Strained Boron Nitride Clusters
- Determination of Inhibition Mechanism of Mono-Azo Naphthylamine Dyes: A Computational Corrosion Study
- Theoretical investigation on electrophilicity indexes and proton affinities of some boron-nitrogen open-chain species
- Theoretical Investigation of Temperature Effect on the Formation of Sulphuric Acid Rain
- CO2 transformation on the active site of carbonic anhydrase enzyme leading to formation of H2CO3 - A biomimetic model through computational study
- 5–Fluorouracil: Computational Studies of Tautomers and NMR Properties
- Metal-mediated thymine base pair complexes: A DFT study
- ISSN: 2587-1722
- Başlangıç: 2017
- Yayıncı: Koray SAYIN
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