| Chemical bonding in the boron buckyball A Ceulemans, JT Muya, G Gopakumar, MT Nguyen Chemical Physics Letters 461 (4-6), 226-228, 2008 | 74 | 2008 |
| The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B 112 JT Muya, G Gopakumar, MT Nguyen, A Ceulemans Physical Chemistry Chemical Physics 13 (16), 7524-7533, 2011 | 52 | 2011 |
| Quantum chemistry study of symmetric methyne substitution patterns in the boron buckyball JT Muya, MT Nguyen, A Ceulemans Chemical Physics Letters 483 (1-3), 101-106, 2009 | 40 | 2009 |
| Ring currents in boron and carbon buckyballs, B 80 and C 60 DE Bean, JT Muya, PW Fowler, MT Nguyen, A Ceulemans Physical Chemistry Chemical Physics 13 (46), 20855-20862, 2011 | 39 | 2011 |
| Theoretical Study on the Regioselectivity of the B80 Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices JT Muya, F De Proft, P Geerlings, MT Nguyen, A Ceulemans The Journal of Physical Chemistry A 115 (32), 9069-9080, 2011 | 38 | 2011 |
| Encapsulation of small base molecules and tetrahedral/cubane-like clusters of group V atoms in the boron buckyball: a density functional theory study JT Muya, E Lijnen, MT Nguyen, A Ceulemans The Journal of Physical Chemistry A 115 (11), 2268-2280, 2011 | 32 | 2011 |
| Interactions between temozolomide and guanine and its S and Se‐substituted analogues OE Kasende, A Matondo, JT Muya, S Scheiner International Journal of Quantum Chemistry 117 (3), 157-169, 2017 | 29 | 2017 |
| Interaction between temozolomide and water: preferred binding sites OE Kasende, A Matondo, M Muzomwe, JT Muya, S Scheiner Computational and Theoretical Chemistry 1034, 26-31, 2014 | 27 | 2014 |
| The boron conundrum: which principles underlie the formation of large hollow boron cages? JT Muya, E Lijnen, MT Nguyen, A Ceulemans ChemPhysChem 14 (2), 346-363, 2013 | 25 | 2013 |
| Formation of the quasi-planar B 50 boron cluster: Topological path from B 10 and disk aromaticity HT Pham, JT Muya, F Buendía, A Ceulemans, MT Nguyen Physical Chemistry Chemical Physics 21 (13), 7039-7044, 2019 | 23 | 2019 |
| Unraveling V (V)-V (IV)-V (III)-V (II) redox electrochemistry in highly concentrated mixed acidic media for a vanadium redox flow battery: origin of the parasitic hydrogen … J Lee, JT Muya, H Chung, J Chang ACS applied materials & interfaces 11 (45), 42066-42077, 2019 | 22 | 2019 |
| Conceptual DFT study of the chemical reactivity of four natural products with anti-sickling activity JT Muya, DT Mwanangombo, PV Tsalu, PT Mpiana, DST Tshibangu, ... SN Applied Sciences 1, 1-18, 2019 | 20 | 2019 |
| Jahn–Teller instability in cationic boron and carbon buckyballs B 80+ and C 60+: a comparative study JT Muya, H Ramanantoanina, C Daul, MT Nguyen, G Gopakumar, ... Physical Chemistry Chemical Physics 15 (8), 2829-2835, 2013 | 19 | 2013 |
| Theoretical Study of the Regioselectivity of the Interaction of 3-Methyl-4-pyrimidone and 1-Methyl-2-pyrimidone with Lewis Acids OE Kasende, JT Muya, L Broeckaert, G Maes, P Geerlings The Journal of Physical Chemistry A 116 (33), 8608-8614, 2012 | 17 | 2012 |
| Revealing Electrochemically Generated Local High Order Polyiodides (I2n+ 1−, n= 1–3) on Pt Ultramicroelectrode YJ Leem, JT Muya, H Chung, J Chang Journal of The Electrochemical Society 167 (4), 046509, 2020 | 16 | 2020 |
| Theoretical investigation on the ground state properties of the hexaamminecobalt(III) and nitro– nitrito linkage isomerism in pentaamminecobalt(III) in vacuo JTM Muya, H Chung, SU Lee RSC Advances 8, 3328-3342, 2018 | 15 | 2018 |
| Pseudo-Jahn–Teller origin of icosahedral instability in boron buckyball, B80 JT Muya, T Sato, MT Nguyen, A Ceulemans Chemical Physics Letters 543, 111-116, 2012 | 15 | 2012 |
| Interaction between temozolomide and HCl: preferred binding sites OE Kasende, A Matondo, JT Muya, S Scheiner Computational and Theoretical Chemistry 1075, 82-86, 2016 | 13 | 2016 |
| Hydrogen bonded and stacked geometries of the temozolomide dimer OE Kasende, JT Muya, V de Paul N. Nziko, S Scheiner Journal of Molecular Modeling 22, 1-9, 2016 | 10 | 2016 |
| Regioselectivity of the interaction of temozolomide with borane and boron trifluoride OE Kasende, JT Muya, S Scheiner Structural Chemistry 26, 1359-1365, 2015 | 10 | 2015 |