| Investigation of the homogeneous-shear nonequilibrium-molecular-dynamics method SY Liem, D Brown, JHR Clarke Physical Review A 45 (6), 3706, 1992 | 169 | 1992 |
| An investigation of the conductivity of peptide nanotube networks prepared by enzyme-triggered self-assembly H Xu, AK Das, M Horie, MS Shaik, AM Smith, Y Luo, X Lu, R Collins, ... Nanoscale 2 (6), 960-966, 2010 | 155 | 2010 |
| First principles calculation of oxygen adsorption and reconstruction of Cu (110) surface SY Liem, G Kresse, JHR Clarke Surface science 415 (1-2), 194-211, 1998 | 105 | 1998 |
| Room temperature ionic liquids containing low water concentrations—a molecular dynamics study AR Porter, SY Liem, PLA Popelier Physical Chemistry Chemical Physics 10 (29), 4240-4248, 2008 | 100 | 2008 |
| Simulation study of platinum adsorption on graphite using the Sutton-Chen potential SY Liem, KY Chan Surface Science 328 (1-2), 119-128, 1995 | 84 | 1995 |
| Simulation of liquid water using a high‐rank quantum topological electrostatic potential SY Liem, PLA Popelier, M Leslie International journal of quantum chemistry 99 (5), 685-694, 2004 | 73 | 2004 |
| A polarizable high‐rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer S Houlding, SY Liem, PLA Popelier International Journal of Quantum Chemistry 107 (14), 2817-2827, 2007 | 59 | 2007 |
| Pathways to dissociation of O2 on Cu (110) surface: first principles simulations SY Liem, JHR Clarke, G Kresse Surface science 459 (1-2), 104-114, 2000 | 58 | 2000 |
| Molecular dynamics simulations on distributed memory machines SY Liem, D Brown, JHR Clarke Computer Physics Communications 67 (2), 261-267, 1991 | 57 | 1991 |
| High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride SY Liem, PLA Popelier The Journal of chemical physics 119 (8), 4560-4566, 2003 | 56 | 2003 |
| Properties and 3D structure of liquid water: a perspective from a high-rank multipolar electrostatic potential SY Liem, PLA Popelier Journal of Chemical Theory and Computation 4 (2), 353-365, 2008 | 50 | 2008 |
| Calculation of Coulomb interactions in two-dimensionally periodic systems SY Liem, JHR Clarke Molecular Physics 92 (1), 19-25, 1997 | 42 | 1997 |
| Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential MS Shaik, SY Liem, PLA Popelier The Journal of chemical physics 132 (17), 2010 | 36 | 2010 |
| Effective pairwise potential for simulations of adsorbed platinum SY Liem, KY Chan Molecular physics 86 (4), 939-949, 1995 | 35 | 1995 |
| Aqueous imidazole solutions: a structural perspective from simulations with high-rank electrostatic multipole moments SY Liem, MS Shaik, PLA Popelier The Journal of Physical Chemistry B 115 (39), 11389-11398, 2011 | 34 | 2011 |
| Dissociation pathways of oxygen on copper (110) surface: a first principles study SY Liem, JHR Clarke, G Kresse Computational materials science 17 (2-4), 133-140, 2000 | 27 | 2000 |
| The hydration of serine: multipole moments versus point charges SY Liem, PLA Popelier Physical Chemistry Chemical Physics 16 (9), 4122-4134, 2014 | 26 | 2014 |
| Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential MS Shaik, SY Liem, Y Yuan, PLA Popelier Physical Chemistry Chemical Physics 12 (45), 15040-15055, 2010 | 25 | 2010 |
| A contact cavity‐biased method for grand canonical Monte Carlo simulations DHL Yau, SY Liem, KY Chan The Journal of chemical physics 101 (9), 7918-7924, 1994 | 18 | 1994 |
| Molecular dynamics simulation of platinum particles between graphite walls SY Liem, KY Chan, RF Savinell Molecular Simulation 13 (1), 47-60, 1994 | 10 | 1994 |
