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KEYWORD_EN:Ab initio calculation 34 result(s) found
 
1. A DFT Study of the Intramolecular Hydrogen Bonding of Alanine and Its Effects on Ionization Energies

Gab-Yong Lee;
Journal of the Korean Chemical Society, vol. 59, iss. 6, 2015, pp. 541-544
 
3. Vanadyl Binary Schiff Base Complexes Containing N2O2 Coordination Sphere: Synthesis, Ab Initio Calculations and Thermodynamic Properties

Mozaffar Asadi;Mohammad Hadi Ghatee;Susan Torabi;Khosro Mohammadi;Fatemeh Moosavi;
Journal of the Korean Chemical Society, vol. 57, iss. 1, 2013, pp. 63-72
 
4. Statistical Study For The prediction of pKa Values of Substituted Benzaldoxime Based on Quantum Chemicals Methods

Emad A.S. Al-Hyali;Nezar A. Al-Azzawi;Faiz M.H. Al-Abady;
Journal of the Korean Chemical Society, vol. 55, iss. 5, 2011, pp. 733-740
 
5. Ab initio Calculation for Photochemistry of Psoralens

자홍 김;오형 권;
Journal of the Korean Chemical Society, vol. 53, iss. 3, 2009, pp. 244-256
 
6. Theoretical Study for the Molecular Structures and Spectroscopic Properties of Various C7H7+ Isomers and Transition States Between Them

창호 신;승준 김;
Journal of the Korean Chemical Society, vol. 49, iss. 3, 2005, pp. 247-254
 
7. Computational Study of the Molecular Structure, Vibrational Spectra and Energetics of the OIO Cation

Lee, Sang-Yeon;
Bulletin of the Korean Chemical Society, vol. 25, iss. 12, 2004, pp. 1855-1858
 
8. The Rearrangement Reaction of CH<sub>3</sub>SNO<sub>2</sub> to CH<sub>3</sub>SONO Studied by a Density Functional Theory Method

Choi, Yoon-Jeong;Lee, Yoon-Sup;
Bulletin of the Korean Chemical Society, vol. 25, iss. 11, 2004, pp. 1657-1660
 
9. Substituent Effects on the Diimide Reduction of Dienes: Relative Reactivity of two Olefin Centers with a Differently Substituted Derivative

Ra, Choon-Sup;Park, Gyoo-Soon;
Bulletin of the Korean Chemical Society, vol. 25, iss. 10, 2004, pp. 1463-1464
 
10. Ab Initio Study of the Conformational Isomers of Tetraethyl and Triethyl Esters of Calix[4]arene

Choe, Jong-In;Lee, Sang-Hyun;
Bulletin of the Korean Chemical Society, vol. 25, iss. 4, 2004, pp. 553-556