THEORETICAL AND COMPUTATIONCAL CHEMISTRY

 

I. RESEARCH AREA:

• Applied quantum chemistry:

       Using of  semi empirical, ab initio and DFT approaches implementation in principal software package (Gaussian, HyperChem, MOPAC, Gamess, Crystal...) for studying molecular structures, electronic properties, molecular spectroscopy (IR, NMR, UV, Raman ..) and chemical reactions in gas phase and solution (PES, reaction mechanisms, thermalchemistry, solvent effects, steric effects …).

• Computer-Aided Materials and Drug Design

      Applied multivariate techniques  in combination with chemoinformatics, bioinformatics and quantum chemistry calculations for developing effective  Quantitative Structure-Activity/Property/Toxicity Relationships models (QSAR/QSPR/QSTR).  The models are very useful for predicting properties of an unknown molecule and  drug/ materials designing.

• Applied  informatics & multimedia techniques for chemistry training. 

II. GROUP MEMBERS

1. Assoc. Prof. BUI Tho Thanh, Ph.D.  - This email address is being protected from spambots. You need JavaScript enabled to view it.

2. PHAM Tran Nguyen Nguyen , Ph.D. - This email address is being protected from spambots. You need JavaScript enabled to view it. (CV)

3. MSc. PHUNG Quan -This email address is being protected from spambots. You need JavaScript enabled to view it.

4. BSc. TRANG Moc Khung - This email address is being protected from spambots. You need JavaScript enabled to view it.

5. BSc. TU Nguyen Thien Phuc - This email address is being protected from spambots. You need JavaScript enabled to view it.

III. TYPICAL PUBLICATIONS

1. K. M. Trang, H. Q. Pham, N. N. T. Pham, Effect of chemical functionalization on Zr6-AzoBDC to enhance H2, CH4, storage and CO2 capture: A theoretical investigation, Advances in Natural Sciences: Nanoscience and Nanotechnology, 2015, 6 (3), 035011.

2. H. Q. Pham, T. Mai, Y. Kawazoe, H. Mizuseki, D. M. Nguyen, N. N. T. Pham, Engineering of band gap in Metal-Organic Frameworks by functionalizing organic linker: a systematic DFT investigation, Journal of Physical Chemistry C, 2014, 118 (9), 4567-4577.

3. N. N. T. Pham, T. M. Nguyen, Geometry and electronic structure of some oligomers based on fluorinated 1H-phospholes: n- vs. p-type materials. Comptes Rendus Chimie de l’Academie des Sciences, 2010, 13, 912-922.

4. L. M. Pratta, S. Merrya, S. C. Nguyen, Q. Phung, T. T. Bui, A computational study of halomethyllithium carbenoid mixed aggregates with lithium halides and lithium methoxide, Tetrahedron, 2006, 62 (47), 10821-10828.

5. N. N. T. Pham, X. J. Hou, T. M. Nguyen, On the nature of the CP group adjacent to a valencedeficient atom: phosphaethynyl substituent vs. phosphorus center. Journal of Physical Organic Chemistry, 2006, 19, 1-6.

6. X. J. Hou, Q. Phung, T. Höltzl, T. Veszprémi, T. M. Nguyen, Theoretical study of low-lying triplet states of aniline, Journal of Physical Chemistry A, 2005, 109 (45), 10396-10402.

7. N. N. T. Pham, G. Bouchoux, D. David, T. M. Nguyen, Theoretical and experimental reevaluation of the basicity of l3-phosphinine, Journal of Physical Chemical A, 2005, 109 (12), 2957-2963.

8. R. Abouaf, J. Pommier, H. Dunet, Q. Phung, N. C. Pham, T. M. Nguyen, The triplet state of cytosine and its derivatives: Electron impact and quantum chemical study, Journal of Chemical Physics, 2004, 121, 11668.

9. D. David, N. N. T. Pham, T. M. Nguyen, Remarkable influence of fluorine substitution on electronic and thermochemical properties of phospholes, Chemical Physics Letters, 2004, 383, 138-142.

10. C. Bruyneel, N. N. T. Pham, T. M. Nguyen, T. Z. Huyskens, Theoretical and experimental study of the conformation and vibrational friquencie of N-Acetyl-L-alanine and N-Acetyl-L-alaninate, Spectroscopy Letters, 2003, 36, 533-545.