International Journal of Computational and Theoretical Chemistry

Title Publication Date Language Citations
QSAR for Antimycobacterial Activity of β-Thia Adduct of Chalcone and Diazachalcone Derivatives2014/01/01English1
Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra2015/01/01English1
A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line2017/01/01English1
Investigation into the Filterability of Raw Sugars from Different Geographical Regions of the World2017/01/01English1
Synthesis and Characterization of Zn (II) and Mo (VI) Complexes of Schiff Base Derived from 2-Hydroxy-4-Methoxyacetophenone2019/01/01English1
Selective Separation of Lead Ions Using New Nano-Adsorbent GH-922018/01/01English1
A Statistical Approach to Optimization of Congo Red Dye Removal (CRDR) Via Coconut Shell Activated Carbon (CSAC)2016/01/01English1
Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems2019/01/01English1
Computation of Electronic Proprieties of the DNA and RNA Bases2014/01/01English1
Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans2017/01/01English
Assessment of Milk Bush Seed Oil as an Auspicious Feedstock for Biodiesel Fuel2017/01/01English
A Theoretical Method for Calculating the Bond Integral Parameter for Atomic Orbitals2015/01/01English
A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs2024/04/29English
The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density2015/01/01English
Effects of Integrated Use of Lime and Nitrogen Fertilizer Rate on Maize (<i>Zea mays</i> l.) Crop and Its Profitability on Nitisols, Ethiopia2021/01/01English
Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density2021/01/01English
The Motion of Ions Confined in a Molecular Channel2021/01/01English
Effect of Different Shape of Periodic Forces on Chaotic Oscillation in Brusselator Chemical System2015/01/01English
Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films2014/01/01English
Teaching Chemistry through Music in Elementary Schools2014/01/01English
Comparison of As (III) Adsorption Capacity in Aqueous Solution with Iron Nano Oxide and Nano Absorber BACI-20172018/01/01English
Ion-Molecule Reaction of Ti<sup>+</sup> Ion with Trifluoroacetone in the Gas Phase2019/01/01English
The Migration of Ions Along the Axis of a Polypyrrole Helix Channel in Aqueous Solution2019/01/01English
Analysis of CI Engine Parameters with Used Temple Oil Biodiesel Using Taguchi Method2019/01/01English
Theoretical Study of Tautomeric Equilibrium, the Stability, Polarizability, HOMO-LUMO Analysis and Acidity of 4,4-diméthyl-3,4-dihydroquinolin-2(1H)-one Derivatives2019/01/01English
Acceptor/Donor End Capped Phenylene-Thiophene Co-oligomers Toward Efficiencies Organic Electronic Devices2020/01/01English
The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters2015/01/01English