Theoretical Analysis of the Reactive Sites of Non-steroidal Anti-inflammatory DrugsTheoretical Studies on the Structural Change in the N-Protonated β-OctamethylporphyrinTheoretical Studies on the Isomers and Their Stable Conformations of 2-ButanimineTheoretical Study of Direct and Solvent-Assisted Proton Transfer and Tautomerism in the Ground State of 8-HydroxyadenineTheoretical Study on the Inclusion of Allergens with β-Cyclodextrin and Randomly-Methylated-β-Cyclodextrin

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Theoretical Analysis of the Reactive Sites of Non-steroidal Anti-inflammatory Drugs
Inflammation is a disease condition in which body tissues are affected by heat, redness, swellin
Theoretical Studies on the Structural Change in the N-Protonated β-Octamethylporphyrin
The structural changes of four pyrrole-rings and various substituting groups of porphyrin deriv
Theoretical Studies on the Isomers and Their Stable Conformations of 2-Butanimine
Using the B3LYP/cc-pVDZ method based on the density functional theory (DFT), the isomers and the
Theoretical Study of Direct and Solvent-Assisted Proton Transfer and Tautomerism in the Ground State of 8-Hydroxyadenine
Due to the potential misreading of unusual nucleoside the presence of the modified adenine may b
Theoretical Study on the Inclusion of Allergens with β-Cyclodextrin and Randomly-Methylated-β-Cyclodextrin
Some compounds used in fragrance are suspected to be allergens and thus has to be extracted and
The Evolution of the Valence Delta in Molecular Connectivity Theory
The evolution of a fundamental parameter in Kier and Hall molecular connectivity theory, the val
Topological Virtual Screening and Pharmacological Test of Novel Cytostatic Drugs
The main goal of the present work is selecting new cytostatic lead compounds through molecular t
The Influence of the Basis Set Size on DFT Calculations of Surface Complexes for the Assignment of SERS Spectra
DFT calculations of surface complex models are able to assist the correct assignment of SERS spe
The C3 Puzzle: Formation of and Spontaneous Emission from the C3 Radical in Carbon Plasma
In this review work we address the problem of observing spontaneous emission from the Swings tra
Theoretical Study of G4-M+-G4 (M = Li, Na and K) Complexes: Structure, Stability and Electrostatic Potential
Guanine-rich DNA can form a G-quadruplex structure in the presence of Na⁺ or K^+<
Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity RelationshipThe triazines are a group of chemically similar herbicides including atrazine, cyanazine, and propaz
The Magnetic Shielding Polarizabilities of Some Tetrahedral MoleculesTMS is the commonest standard reference for both protons and ¹³C NMR spectroscopy. The Ma
The CuCl2/Al2O3 Catalyst Investigated in Interaction with ReagentsAlumina supported CuCl₂, the basic catalyst for ethylene oxychlorination, has been invest
The H2/O2 Reaction on a Palladium Model Catalyst Studied with Laser-Induced Fluorescence and MicrocalorimetryThe H₂/O₂ reaction on a polycrystalline palladium foil has been studied. The e
The Adsorption of Nitromethane on the Au (111) SurfaceThe density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction
The Role of Isolated Sites in Heterogeneous Catalysis: Characterization and ModelingTS-1 and Fe-MFI systems have been chosen as cases studies for describing the behavior of single-site
The Nature of the Chemical Process. 1. Symmetry Evolution – Revised Information Theory, Similarity Principle and Ugly SymmetrySymmetry is a measure of indistinguishability. Similarity is a continuous measure of imperfect symme
Theoretical Conformational Analysis of Chemotactic Peptides Formyl-Met-Leu-Phe-OMe and Formyl-Met-Acc6-Phe-OMeIn order to investigate the proper peptide backbone conformation that is biologically active, the ch
The Influence of Environmental Temperatures on Neurotoxicity Induced by Methamphetamine in Male RatsMethamphetamine (MAMPH) increases core body temperature at room temperature and decreases it in the
Transcriptional Activation of Stress Genes and Cytotoxicity in Human Liver Carcinoma (HepG2) Cells Exposed to PentachlorophenolPentachlorophenol (PCP) is a biocidal chemical with several industrial, agricultural, and domestic a

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