Nandou Lu, Ph.D.
Affiliations: | 2002 | State University of New York, Buffalo, Buffalo, NY, United States |
Area:
Chemical Engineering, Molecular PhysicsGoogle:
"Nandou Lu"Parents
Sign in to add mentor| David A. Kofke | grad student | 2002 | SUNY Buffalo | |
| (Accuracy and precision of free -energy calculations via molecular simulation.) | ||||
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Publications
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| Du P, Lu N. (2014) Energy Storage for Smart Grids: Planning and Operation for Renewable and Variable Energy Resources (VERs) Energy Storage For Smart Grids: Planning and Operation For Renewable and Variable Energy Resources (Vers). 1-331 |
| Lu N, Woolf TB. (2007) Understanding and improving free energy calculations in molecular simulations: Error analysis and reduction methods Springer Series in Chemical Physics. 86: 199-247 |
| Nanda H, Lu N, Woolf TB. (2005) Using non-Gaussian density functional fits to improve relative free energy calculations. The Journal of Chemical Physics. 122: 134110 |
| Lu N, Wu D, Woolf TB, et al. (2004) Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 69: 057702 |
| Woolf TB, Zuckerman DM, Lu N, et al. (2004) Tools for channels: moving towards molecular calculations of gating and permeation in ion channel biophysics. Journal of Molecular Graphics & Modelling. 22: 359-68 |
| Lu N, Kofke DA, Woolf TB. (2004) Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods. Journal of Computational Chemistry. 25: 28-39 |
| Lu N, Woolf TB. (2004) Overlap perturbation methods for computing alchemical free energy changes: Variants, generalizations and evaluations Molecular Physics. 102: 173-181 |
| Lu N, Adhikari J, Kofke DA. (2003) Variational formula for the free energy based on incomplete sampling in a molecular simulation. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 68: 026122 |
| Lu N, Singh JK, Kofke DA. (2003) Appropriate methods to combine forward and reverse free-energy perturbation averages Journal of Chemical Physics. 118: 2977-2984 |
| Lu N, Kofke DA, Woolf TB. (2003) Staging Is More Important than Perturbation Method for Computation of Enthalpy and Entropy Changes in Complex Systems The Journal of Physical Chemistry B. 107: 5598-5611 |