Recent papers in Journal of Theoretical Chemistry

1. Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT StudyJournal of Theoretical Chemistry · 2016
2. Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical StudyJournal of Theoretical Chemistry · 2015
3. Ab Initio Studies on Hematite Surface and the Adsorption of PhosphateJournal of Theoretical Chemistry · 2014
4. On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide AnionJournal of Theoretical Chemistry · 2014
5. An Assessment of Alternative Low Level Calculation Methods for the Initial Selection of Conformers of Diastereomeric EstersJournal of Theoretical Chemistry · 2014
6. Calculation of the Quantum-Mechanical Tunneling in Bound PotentialsJournal of Theoretical Chemistry · 2014
7. 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 TheoryJournal of Theoretical Chemistry · 2014
8. Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical StudyJournal of Theoretical Chemistry · 2014
9. Studying the Polypeptide Sequence (α-Code) of Escherichia coliJournal of Theoretical Chemistry · 2013
10. Mathematical Modeling and Analysis of Nonlinear Enzyme Catalyzed Reaction ProcessesJournal of Theoretical Chemistry · 2013
11. Theoretical Investigation of the D83V Mutation within the Myocyte-Specific Enhancer Factor-2 Beta and Its Role in CancerJournal of Theoretical Chemistry · 2013
12. Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT StudyJournal of Theoretical Chemistry · 2013
13. Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)Journal of Theoretical Chemistry · 2013
14. A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen DicationsJournal of Theoretical Chemistry · 2013
15. DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base PairsJournal of Theoretical Chemistry · 2013
16. Metal Ion Selectivity of Kojate Complexes: A Theoretical StudyJournal of Theoretical Chemistry · 2013