Journal of Theoretical Chemistry

Titel Veröffentlichungsdatum Sprache Zitate
Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)2013/09/23English34
Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study2015/01/05English25
Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT Study2013/10/24English22
Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study2016/11/02English18
QSPR Models for Octane Number Prediction2014/08/19English17
Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds2013/12/04English12
Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)2013/12/23English10
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 Theory2014/04/16English7
Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study2014/02/24English7
On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion2014/09/14English7
Calculation of the Quantum-Mechanical Tunneling in Bound Potentials2014/04/24English6
Ab Initio Studies on Hematite Surface and the Adsorption of Phosphate2014/09/28English5
Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory2014/05/07English4
Formation of 2s-State Hydrogen Atom in Proton-Lithium Inelastic Scattering2014/05/06English4
DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs2013/09/03English4
Metal Ion Selectivity of Kojate Complexes: A Theoretical Study2013/07/07English4
Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study2013/09/12English4
Theoretical Investigation of the D83V Mutation within the Myocyte-Specific Enhancer Factor-2 Beta and Its Role in Cancer2013/12/24English3
Quantum Mechanics of In Situ Synthesis of Metal Nanoparticles within Anionic Microgels2013/12/25English3
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 Spectra2014/01/29English3
Mathematical Modeling and Analysis of Nonlinear Enzyme Catalyzed Reaction Processes2013/12/24English2
Studying the Polypeptide Sequence (α-Code) of Escherichia coli2013/12/29English2
An Assessment of Alternative Low Level Calculation Methods for the Initial Selection of Conformers of Diastereomeric Esters2014/06/23English2
Free Will with Afterthoughts: A Quasichemical Model2013/12/17English2
Electron Momentum Density and Phase Transition in ZnS2013/06/20English1
A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications2013/09/12English