Hóa tính toán và lý thuyết

I. GIỚI THIỆU CHUNG

II. THÀNH VIÊN NHÓM NGHIÊN CỨU

1. PGS.TS Bùi Thọ Thành (Lý lịch khoa học)

2. PGS. TS. Phạm Trần Nguyên Nguyên (Lý lịch khoa học)

3. ThS. Trang Mộc Khung (Lý lịch khoa học)

4. ThS. Phùng Quán (Lý lịch khoa học)

III. CÁC CÔNG BỐ TIÊU BIỂU

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.

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