THEORETICAL AND COMPUTATIONCAL CHEMISTRY

Theoretical and Computational

 

I. RESEARCH AREA:

       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 …).

      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.

II. GROUP MEMBERS

Theoretical and Computational 1

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 Nanotechnology2015, 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 C2014, 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 Sciences2010, 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, Tetrahedron2006, 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 Chemistry2006, 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 A2005, 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 A2005, 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 Physics2004, 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 Letters2004, 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 Letters2003, 36, 533-545.