Journal of Theoretical Chemistry

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Ab Initio Studies on Hematite Surface and the Adsorption of Phosphate

On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion

QSPR Models for Octane Number Prediction

An Assessment of Alternative Low Level Calculation Methods for the Initial Selection of Conformers of Diastereomeric Esters

Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Formation of 2s-State Hydrogen Atom in Proton-Lithium Inelastic Scattering

Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

Studying the Polypeptide Sequence (α-Code) of Escherichia coli

Quantum Mechanics of In Situ Synthesis of Metal Nanoparticles within Anionic Microgels

Mathematical Modeling and Analysis of Nonlinear Enzyme Catalyzed Reaction Processes

Journal of Theoretical Chemistry

Table of Contents

Table of Contents

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Ab Initio Studies on Hematite Surface and the Adsorption of Phosphate

On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion

QSPR Models for Octane Number Prediction

An Assessment of Alternative Low Level Calculation Methods for the Initial Selection of Conformers of Diastereomeric Esters

Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Formation of 2s-State Hydrogen Atom in Proton-Lithium Inelastic Scattering

Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

Studying the Polypeptide Sequence (α-Code) of Escherichia coli

Quantum Mechanics of In Situ Synthesis of Metal Nanoparticles within Anionic Microgels

Mathematical Modeling and Analysis of Nonlinear Enzyme Catalyzed Reaction Processes