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Publications in area "Molecular Simulation"

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Title Published SHARCNET Authors Area
1. Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum 2009 L. T. Kong, C. Denniston, M. H. Müser, and Y. Qi Molecular Simulation Condensed Matter Physics
2. Implementation of Green's function molecular dynamics: an extension to LAMMPS 2009 L. T. Kong, G. Bartels, C. Campana, C. Denniston, and M. H. Müser, Molecular Simulation Condensed Matter Physics
3. Prediction of the Size Distributions of Methanol-Ethanol Clusters Detected in VUV Laser/Time-of-Flight Mass Spectrometry 2009 Yi Liu, Styliani Consta,Yujun Shi, R. H. Lipson, and William A. Goddard III Molecular Simulation
4. Dielectric properties of solids in the regular and split-charge equilibration formalisms 2009 Nistor and Müser Molecular Simulation
5. Evidence for electronic gap-driven metal-semiconductor transition in phase-change materials 2009 Shakhvorostov, Nistor, Martyna, Müser et al Molecular Simulation
6. PIMC Simulation of nu_3 Vibrational Shifts for CO2 in (He)n Cluster ritically Tests the He-CO2 Potential Energy Surfaces 2009 H. Li, N. Blinov, P.-N. Roy and R.J. Le Roy Molecular Simulation
7. Scaling laws of single polymer dynamics near attractive surfaces 2008 D. Mukherji, G. Bartels, and M. H. Müser Molecular Simulation
8. Elastic contact between self-affine surfaces: comparison of numerical stress and contact correlation functions with analytic predictions 2008 Campana, Müser and Robbins Molecular Simulation
9. Pathways and Reduced-Dimension 5D Potential Energy Surface for the Reactions H3+ + CO-> H2 + HCO+ and H3+ + CO -> H2 + HOC+ 2008 H. Li, T. Hirano, T. Amano and R.J. Le Roy Molecular Simulation
10. Analytic three-dimensional 'MLR' potential energy surface for CO2-He, and its predicted microwave and infrared spectra 2008 Hui Li and Robert J. Le Roy Molecular Simulation
11. Simulating Hydrothermal Synthesis of Ionic Nanoparticles 2008 Svishchev I.M., Nahtigal I. Molecular Simulation
12. On the pressure-induced loss of crystallinity in zinc- and calcium-phosphates 2008 D. Shakhvorostov, M. H. Müser, N. J. Mosey, D. J. Munoz-Paniagua, G. Pereira, Y. Song, M. Kasrai, and P. R. Norton Molecular Simulation
13. Nucleation of NaCl Nanoparticles in Supercritical Water: Molecular Dynamics Simulations 2008 Istok G. Nahtigal, Alexander Y. Zasetsky and Igor M. Svishchev Molecular Simulation
14. A rigorous, field-theoretical approach to the contact mechanics of rough, elastic solids 2008 M. H. Müser Molecular Simulation
15. Dissolution of Solid NaCl Nanoparticles Embedded in Supersaturated Water Vapor Probed by Molecular Dynamic Simulations 2008 Zasetsky AY, Sloan JJ, Svishchev IM Molecular Simulation
16. Quadrupole moment function and absolute infrared quadrupolar intensities for N2 2007 H. Li, R.J. Le Roy Molecular Simulation
17. Spectroscopic Properties of MgH2, MgD2 and MgHD Calculated from a New ab initio Potential Energy Surface 2007 H. Li, R.J. Le Roy Molecular Simulation
18. Geometries and energetics of methanol-ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study 2007 Liu Y (Liu, Y.), Consta S (Consta, S.), Ogeer F (Ogeer, F.), Shi YJ (Shi, Y. J.), Lipson RH (Lipson, R. H.) Molecular Simulation
19. Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics 2007 C. Campana, M. H. Müser, C. Denniston, Y. Qi, and T. A. Perry Molecular Simulation Condensed Matter Physics
20. Properties and hyperfine structure of the beryllium-muonic atoms 2007 Alexei M Frolov and David M Wardlaw Molecular Simulation
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