Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions. - Asit K. Chandra; Minh Tho Nguyen (J. Comput. Chem., 1998)

Electronic structure and thermochemical properties of silicon-doped lithium clusters LinSi0/+, n = 1-8: New insights on their stability. - Truong Ba Tai; Minh Tho Nguyen (J. Comput. Chem., 2012)

Bonding and singlet-triplet gap of silicon trimer: Effects of protonation and attachment of alkali metal cations. - Nguyen Minh Tam; Tran Dieu Hang; Hung Tan Pham; Huyen Thi Nguyen; My Phuong Pham-Ho; Pablo A. Denis; Minh Tho Nguyen (J. Comput. Chem., 2015)

Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work. - Son Tung Ngo 002; Huynh Minh Hung; Minh Tho Nguyen (J. Comput. Chem., 2016)

Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water. - Pham Ngoc Khanh; Cam-Tu D. Phan; Dai Q. Ho; Quan Van Vo; Vu T. Ngan; Minh Tho Nguyen; Tien Trung Nguyen (J. Comput. Chem., 2019)

Remarkable shifts of Csp2-H and O-H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes. - Tien Trung Nguyen; Pham Ngoc Khanh; A. J. Palace Carvalho; Minh Tho Nguyen (J. Comput. Chem., 2019)

Comment on "Theoretical Investigations on Geometrical and Electronic Structures of Silver Clusters". - Pham Vu Nhat; Nguyen Thanh Si; Minh Tho Nguyen (J. Comput. Chem., 2019)

Elucidating the binding mechanism of thione-containing mercaptopurine and thioguanine drugs to small gold clusters. - Pham Vu Nhat; Nguyen Thanh Si; Nguyen Thi Thu Tram; Long Van Duong; Minh Tho Nguyen (J. Comput. Chem., 2020)

Impact of the Astaxanthin, Betanin, and EGCG Compounds on Small Oligomers of Amyloid Aβ40 Peptide. - Huynh Minh Hung; Minh Tho Nguyen; Phuong-Thao Tran; Vi Khanh Truong; James Chapman 004; Le Huu Quynh Anh; Philippe Derreumaux; Van V. Vu; Son Tung Ngo 002 (J. Chem. Inf. Model., 2020)

Structure, stability and bonding of the leapfrog B240, ±1, ±2. - Jules Tshishimbi Muya; Bienfait Kabuyaya Isamura; Issofa Patouossa; Minh Tho Nguyen; Arnout Ceulemans (J. Comput. Chem., 2021)

Another look at energetically quasi-degenerate structures of the gold cluster Au27q with q = 1, 0, -1. - Pham Vu Nhat; Nguyen Thanh Si; Vitaly G. Kiselev; Minh Tho Nguyen (J. Comput. Chem., 2021)

The Au12 Gold Cluster: Preference for a Non-Planar Structure. - Pham Vu Nhat; Nguyen Thanh Si; Nguyen Ngoc Khanh Anh; Long Van Duong; Minh Tho Nguyen (Symmetry, 2022)