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KEYWORD_EN:DFT 14 result(s) found
 
1. Quantum Chemical Studies of Some Sulphanilamide Schiff Bases Inhibitor Activity Using QSAR Methods

Elham Baher;Naser Darzi;Ali Morsali;Safar Ali Beyramabadi;
Journal of the Korean Chemical Society, vol. 59, iss. 6, 2015, pp. 483-487
 
2. Synthesis, Characterization, DFT Modeling and Antimicrobial Studies on the Ti(IV), Y(III) and Ce(IV) Ofloxacin Solid Complexes

Sadeek A. Sadeek;Wael A. Zordok;Walaa H. El-Shwiniy;
Journal of the Korean Chemical Society, vol. 57, iss. 5, 2013, pp. 574-590
 
3. Comparison Chosen DFT Methods with Six Basis Sets on Harmine Molecule

Maryam Malekzadeh;Emran Heshmati;
Journal of the Korean Chemical Society, vol. 57, iss. 1, 2013, pp. 20-24
 
4. DFT and Time-dependant DFT Investigation of eLectronic Structure, Phosphorescence and Electroluminescence Properties of Iridium (III) Quinoxaline Complexes

Xiao-Qing Zhou;Ying Li;Yan-Bo Sun;Hong-Xing Zhang;
Journal of the Korean Chemical Society, vol. 55, iss. 3, 2011, pp. 354-363
 
5. Molecular Modeling Study on Morphine Derivatives Using Density Functional Methods and Molecular Descriptors

José Cotuá;Sandra Cotes;Pedro Castro;Fernando Castro;Liadys Mora;
Journal of the Korean Chemical Society, vol. 54, iss. 4, 2010, pp. 363-373
 
6. Interaction of Proline with Cu+ and Cu2+ Ions in the Gas Phase

Gab-Yong Lee;
Journal of the Korean Chemical Society, vol. 53, iss. 3, 2009, pp. 257-265
 
7. A DFT Study on Magnesium Ion Affinity of Glycine

혁재 권;갑용 이;
Journal of the Korean Chemical Society, vol. 52, iss. 2, 2008, pp. 207-211
 
8. Structural, Potential Surface and Vibrational Spectroscopy Studies of Hypophosphorous Acid in the Gas Phase and Chain Conformation. A Theoretical Study

I. Ahmadi;H. Rahemi;S.F. Tayyari†;
Journal of the Korean Chemical Society, vol. 49, iss. 2, 2005, pp. 129-137
 
9. An Application of Combining DFT Methods to Calculate the Vibrational Frequencies of All Three Conformers of 3-Chloro-1-butene

Min-Joo Lee;
Journal of the Korean Chemical Society, vol. 49, iss. 1, 2005, pp. 7-15
 
10. The Conformational Analysis of an Indolenium Squaraine Dye by DFT-GIAO Calculation

신일 김;동희 김;
Journal of the Korean Chemical Society, vol. 48, iss. 5, 2004, pp. 537-541