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Journal of Theoretical Chemistry

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主页: http://www.hindawi.com/journals/jtc/

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Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

Sophya Garashchuk,Bing Gu,James Mazzuca

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

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

Andrus Metsala,Sven Tamp,Kady Danilas,ülo Lille,Ly Villo,Sirje Vija,T？nis Pehk,Omar Parve

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

S. A. Elkilany

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,Ashok Kumar,Mahesh Pal,Vikas Baboo,Apoorva Dwivedi

QSPR Models for Octane Number Prediction

Jabir H. Al-Fahemi,Nahla A. Albis,Elshafie A. M. Gad

Ab Initio Studies on Hematite Surface and the Adsorption of Phosphate

Swati Chaudhury,Chandrika Varadachari,Kunal Ghosh

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

Laure Lespade

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

Vladimir R. Rosenfeld

Mathematical Modeling and Analysis of Nonlinear Enzyme Catalyzed Reaction Processes

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

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

Mirza Wasif Baig,Muhammad Siddiq

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)

Alejandro Morales-Bayuelo,Rosa Baldiris,Ricardo Vivas-Reyes

Theoretical Investigation of the D83V Mutation within the Myocyte-Specific Enhancer Factor-2 Beta and Its Role in Cancer

Oleksandr Yakovenko,Ryan Morin,Ganna Vashchenko,Steven J. M. Jones

Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds

Fancui Meng

Free Will with Afterthoughts: A Quasichemical Model

Andrea C. Levi

Electron Momentum Density and Phase Transition in ZnS

N. Munjal,M. C. Mishra,G. Sharma,B. K. Sharma

DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs

Sandra Cotes Oyaga,José Cotuá Valdés,Sigrid Borja Paez,Keylin Hurtado Marquez

Metal Ion Selectivity of Kojate Complexes: A Theoretical Study

Sarita Singh,Jyoti Singh,Sunita Gulia,Rita Kakkar

Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study

？zgür Alver,Mehmet Fatih Kaya,Metin Bilge,Cemal Parlak

A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications

Jillian Lennartz,Eric Dumas,Lennie Ramirez,John Morrison Galbraith

Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT Study

Prinka Batra,Ritu Gaba,Upasana Issar,Rita Kakkar

Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)

M. P. Andersson

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