Evidence from first principles calculations for a bent CO2 intermediate in the oxidation of carbon monoxide on the Cu (110) surface
S. Y. Liem , J. H. R. Clarke
Journal of Chemical Physics 121 ( 9) 4339 -4345
7
2004
Simulation of liquid water using a high-rank quantum topological electrostatic potential
S. Y. Liem , P. L. A. Popelier , M. Leslie
International Journal of Quantum Chemistry 99 ( 5) 685 -694
53
2004
A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer
S. Houlding , S. Y. Liem , P. L. A. Popelier
International Journal of Quantum Chemistry 107 ( 14) 2817 -2827
39
2007
High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride
S. Y. Liem , P. L. A. Popelier
Journal of Chemical Physics 119 ( 8) 4560 -4566
39
2003
Dissociation pathways of oxygen on copper (110) surface: a first principles study
S.Y Liem , J.H.R Clarke , G Kresse
Computational Materials Science 17 ( 2) 133 -140
18
2000
First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface
S.Y Liem , G Kresse , J.H.R Clarke
Surface Science 415 ( 1) 194 -211
80
1998
MOLECULAR-DYNAMICS SIMULATION OF PLATINUM PARTICLES BETWEEN GRAPHITE WALLS
Rf Savinell , Ky Chan , Sy Liem
Molecular Simulation
1994
Towards a Force Field via Quantum Chemical Topology
P Popelier , M Rafat , M Devereux , M Leslie
Lecture Series on Computer and Computational Sciences. 2005;4:1251-1255. 4 1251 -1255
4
2005
Pathways to dissociation of O2 on Cu (110) surface: first principles simulations
S.Y. Liem , J.H.R. Clarke , G. Kresse
Surface Science 459 ( 1) 104 -114
41
2000
MOLECULAR-DYNAMICS SIMULATIONS ON DISTRIBUTED MEMORY MACHINES
S.Y. Liem , D. Brown , J.H.R. Clarke
Computer Physics Communications 67 ( 2) 261 -267
33
1991
Calculation of Coulomb interactions in two-dimensionally periodic systems
SY Liem , JH R Clarke
Molecular Physics 92 ( 1) 19 -25
22
1997
Room temperature ionic liquids containing low water concentrations—a molecular dynamics study
Andrew R. Porter , Steven Y. Liem , Paul L. A. Popelier
Physical Chemistry Chemical Physics 10 ( 29) 4240 -4248
73
2008
A contact cavity‐biased method for grand canonical Monte Carlo simulations
Danny H. L. Yau , Steven Y. Liem , Kwong‐Yu Chan
Journal of Chemical Physics 101 ( 9) 7918 -7924
14
1994
Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential
Yongna Yuan , Paul L. A. Popelier , Majeed S. Shaik , Steven Y. Liem
Physical Chemistry Chemical Physics 12 ( 45) 15040 -15055
16
2010
MORPHOLOGY OF PLATINUM CLUSTERS BETWEEN GRAPHITE WALLS
Steven Y. Liem , Kwong-Yu Chan
Molecular Simulation 14 ( 2) 125 -136
4
1995
The hydration of serine: multipole moments versus point charges
Steven Y. Liem , Paul L. A. Popelier
Physical Chemistry Chemical Physics 16 ( 9) 4122 -4134
16
2014
EFFECTIVE PAIRWISE POTENTIAL FOR SIMULATIONS OF ADSORBED PLATINUM
Steven Y. Liem , Kwong-Yu Chan
Molecular Physics 86 ( 4) 939 -949
21
1995
The influence of water potential in simulation: a catabolite activator protein case study
Steven Y. Liem , Paul L. A. Popelier
Journal of Molecular Modeling 25 ( 8) 216 -216
1
2019
Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential.
Majeed S. Shaik , Steven Y. Liem , Paul L. A. Popelier
Journal of Chemical Physics 132 ( 17) 174504 -174504
28
2010
Simulation study of platinum adsorption on graphite using the Sutton-Chen potential
Steven Y. Liem , Kwong-Yu Chan
Surface Science 328 ( 1) 119 -128
50
1995