Journal of Theoretical Chemistry

Table of Contents

Table of Contents

  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2016
  • - Article ID 7909576
  • - Research Article

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

Nyiang Kennet Nkungli | Julius Numbonui Ghogomu
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2015
  • - Article ID 345234
  • - Research Article

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

Apoorva Dwivedi | Vikas Baboo | Abhishek Bajpai
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 312921
  • - Research Article

Ab Initio Studies on Hematite Surface and the Adsorption of Phosphate

Swati Chaudhury | Chandrika Varadachari | Kunal Ghosh
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 740205
  • - Research Article

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

Laure Lespade
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 520652
  • - Research Article

QSPR Models for Octane Number Prediction

Jabir H. Al-Fahemi | Nahla A. Albis | Elshafie A. M. Gad
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 714164
  • - Research Article

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

Andrus Metsala | Sven Tamp | ... | Omar Parve
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 680987
  • - Research Article

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

Anoop kumar Pandey | Abhishek Kumar Bajpai | ... | Apoorva Dwivedi
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 820672
  • - Research Article

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

S. A. Elkilany
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 240491
  • - Research Article

Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

Sophya Garashchuk | Bing Gu | James Mazzuca
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 624891
  • - Research Article

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

Alejandro Morales-Bayuelo | Verónica Valdiris | Ricardo Vivas-Reyes
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 894175
  • - Research Article

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

Anoop kumar Pandey | Abhishek Bajpai | ... | Apoorva Dwivedi
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 125841
  • - Research Article

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

Ambrish K. Srivastava | Anoop K. Pandey | ... | Neeraj Misra
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2013
  • - Article ID 961378
  • - Research Article

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

Vladimir R. Rosenfeld
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2013
  • - Article ID 410417
  • - Research Article

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

Mirza Wasif Baig | Muhammad Siddiq
  • Journal of Theoretical Chemistry -
  • Special Issue
  • Volume 2013
  • - Article ID 931091
  • - Research Article

Mathematical Modeling and Analysis of Nonlinear Enzyme Catalyzed Reaction Processes

D. Mary Celin Sharmila | T. Praveen | L. Rajendran

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