| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3029 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 647 | 2021 |
| Stress induced carbon fiber orientation for enhanced thermal conductivity of epoxy composites M Li, Z Ali, X Wei, L Li, G Song, X Hou, H Do, JC Greer, Z Pan, CT Lin, ... Composites Part B: Engineering 208, 108599, 2021 | 89 | 2021 |
| Structural optimization of molecular clusters with density functional theory combined with basin hopping H Do, NA Besley The Journal of chemical physics 137 (13), 2012 | 60 | 2012 |
| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Chem. Commun 54, 6883-6886, 2018 | 54 | 2018 |
| Structure and bonding in ionized water clusters H Do, NA Besley The Journal of Physical Chemistry A 117 (25), 5385-5391, 2013 | 46 | 2013 |
| Proton transfer or hemibonding? The structure and stability of radical cation clusters H Do, NA Besley Physical Chemistry Chemical Physics 15 (38), 16214-16219, 2013 | 42 | 2013 |
| N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach FM Enujekwu, Y Zhang, CI Ezeh, H Zhao, M Xu, E Besley, MW George, ... Applied Surface Science 542, 148556, 2021 | 41 | 2021 |
| Rapid calculation of partition functions and free energies of fluids H Do, JD Hirst, RJ Wheatley The Journal of chemical physics 135 (17), 2011 | 36 | 2011 |
| Synergistic effect of carbon fiber and graphite on reducing thermal resistance of thermal interface materials M Li, L Li, X Hou, Y Qin, G Song, X Wei, X Kong, Z Zhang, H Do, JC Greer, ... Composites Science and Technology 212, 108883, 2021 | 33 | 2021 |
| Crystallization induced realignment of carbon fibers in a phase change material to achieve exceptional thermal transportation properties M Li, L Li, Y Qin, X Wei, X Kong, Z Zhang, S Xiong, H Do, JC Greer, Z Pan, ... Journal of Materials Chemistry A 10 (2), 593-601, 2022 | 32 | 2022 |
| High-Performance Ternary Organic Solar Cells through Incorporation of a Series of A2-A1-D-A1-A2 Type Nonfullerene Acceptors with Different Terminal Groups A Lan, Y Lv, J Zhu, H Lu, H Do, ZK Chen, J Zhou, H Wang, F Chen, ... ACS Energy Letters 7 (8), 2845-2855, 2022 | 26 | 2022 |
| Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane H Do, JD Hirst, RJ Wheatley The Journal of Physical Chemistry B 116 (15), 4535-4542, 2012 | 26 | 2012 |
| A review of biohydrogen productions from lignocellulosic precursor via dark fermentation: perspective on hydrolysate composition and electron-equivalent balance Y Liu, J Min, X Feng, Y He, J Liu, Y Wang, J He, H Do, V Sage, G Yang, ... Energies 13 (10), 2451, 2020 | 24 | 2020 |
| Developing accurate molecular mechanics force fields for conjugated molecular systems H Do, A Troisi Physical Chemistry Chemical Physics 17 (38), 25123-25132, 2015 | 24 | 2015 |
| Density of states partitioning method for calculating the free energy of solids H Do, RJ Wheatley Journal of Chemical Theory and Computation 9 (1), 165-171, 2013 | 24 | 2013 |
| Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide H Do, RJ Wheatley, JD Hirst The Journal of Physical Chemistry B 114 (11), 3879-3886, 2010 | 23 | 2010 |
| A comparative study of mechanisms of the adsorption of CO 2 confined within graphene–MoS 2 nanosheets: a DFT trend study FM Enujekwu, CI Ezeh, MW George, M Xu, H Do, Y Zhang, H Zhao, T Wu Nanoscale Advances 1 (4), 1442-1451, 2019 | 22 | 2019 |
| Molecular simulations of the structure-property relationships of NASH gels X Guan, L Jiang, D Fan, AG Hernandez, B Li, H Do Construction and Building Materials 329, 127166, 2022 | 20 | 2022 |
| First principles models of the interactions of methane and carbon dioxide MT Oakley, H Do, RJ Wheatley Fluid phase equilibria 290 (1-2), 48-54, 2010 | 20 | 2010 |
