International Journal of Computational and Theoretical Chemistry

Title Publication Date Language Citations
Defluoridation of Drinking Water by Activated Carbon Prepared from <i>Tridax Procumbens</i> Plant (A Case Study of Gashaka Village, Hong L. G. A., Adamawa State, Nigeria)2019/01/01English11
Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives2015/01/01English10
Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules2014/01/01English10
Copper Oxide Nanoparticles: Reactive Oxygen Species Generation and Biomedical Applications2020/01/01English8
Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)2016/01/01English8
Sadhana Polynomial and its Index of Hexagonal System Ba,b2013/01/01English5
<i>In-silico</i> Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer2019/01/01English4
A Note Study on Antidiabetic Effect of Main Molecules Contained in Clove Using Molecular Modeling Interactions with DPP-4 Enzyme2017/01/01English4
Chemsketch Study of Phenobarbital: An Antiepileptic Drug2017/01/01English4
Assessment of the Effect of Drying Methods on Pumpkin (<i>Telferia occidentalis</i>) Leaves2017/01/01English4
Evaluation of Fixed Oil, Seed Extracts, of <i>Carum carvi</i> L2017/01/01English3
Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)<sub>3</sub>Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study2020/01/01English3
The Electronic Properties of the Silver Clusters in Gas Phase and Water2015/01/01English2
Prognostic Model for Corrosion-Inhibition of Mild Steel in Hydrochloric Acid by Crushed Leaves of Voacanga Africana2017/01/01English2
Density Functional Theory (B3LYP/6-311+G(d, p)) Study of Stability, Tautomerism and Acidity of 2-Thioxanthine in Gas and Aqueous Phases2019/01/01English2
Investigation of 2-Hydroxyacetophenone Nicotinic Acid Hydrazone as a Fluoride Sensor2019/01/01English2
Fourth Order Virial Equation of State of a Nonadditive Lennard - Jones Fluid2015/01/01English2
Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties2013/01/01English2
A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach2013/01/01English2
Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues2019/01/01English2
TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety2019/01/01English2
Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase2015/01/01English1
The Electronic Proprieties of the Silver Clusters2014/01/01English1
Optimization of Multiple Injection Strategy in Modified Common Rail Direct Injection Diesel Engine Powered with Palm Oil Methyl Ester2019/01/01English1
Determination of Ethanol in Wine and Distilled Alcoholic Beverages Using a Smartphone as a Detector2021/01/01English1
Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in <i>PDTPQ<SUB>X</SUB>-types</i> Copolymers for Organic Photovoltaics Devices2021/01/01English1
Molecular Dynamics Simulation of Human Pancreatic Lipase and Lipase-colipase Complex: Insight into the Structural Fluctuations and Conformational Changes2020/01/01English1
Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH<sub>4</sub>, NaAlH<sub>4</sub>, and Li<sub>3</sub>AlH<sub>6</sub> as Solid-State Systems for Hydrogen Storage2020/01/01English1
New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides2015/01/01English1
Complex Hydrides Li<sub>2</sub>MH<sub>5</sub> (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties2015/01/01English1