Gezelter Group Publications
Notes on formats
Newer publications have links to the doi page for that paper. Older papers are usually available in PDF format. If you have problems viewing and/or printing any of these papers, let us know and we'll arrange another format for you.
Kelsey M. Stocker, and J. Daniel Gezelter, "A method for creating thermal and angular momentum fluxes in non-periodic simulations," submitted to J. Chem. Theory Comput. (2014).
Patrick B. Louden and J. Daniel Gezelter, "Simulations of solid-liquid friction at ice-Ih/water interfaces," J. Chem. Phys., 139, 194710, (2013).
Joseph R. Michalka, Patrick W. McIntyre and J. Daniel Gezelter, "Molecular Dynamics simulations of the surface reconstructions of Pt(557) and Au(557) under exposure to CO," J. Phys. Chem. C, 117 (28), pp. 14579-14587, (2013).
Kelsey M. Stocker and J. Daniel Gezelter, "Simulations of Heat Conduction at Thiolate-Capped Gold Surfaces: The Role of Chain Length and Solvent Penetration," J. Phys. Chem. C 117 (15), pp. 7605–7612, (2013).
Shenyu Kuang and J. Daniel Gezelter, "Velocity Shearing and Scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients," Mol. Phys., 110, pp. 691-701 (2012).
Shenyu Kuang and J. Daniel Gezelter, "Simulating Interfacial Thermal Conductance at Metal-Solvent Interfaces: The Role of Chemical Capping Agents," J. Phys. Chem. C, 115(45), pp. 22475-22483, (2011).
Charles F. Vardeman II, Kelsey M. Stocker, and J. Daniel Gezelter, "The Langevin Hull: Constant pressure and temperature dynamics for non-periodic systems," J. Chem. Theory Comput., 7(4), pp. 834-842 (2011).
Shenyu Kuang and J. Daniel Gezelter, "A gentler approach to RNEMD: Non-isotropic Velocity Scaling for computing thermal conductivity and shear viscosity," J. Chem. Phys. 133, 164101 (2010).
Xiuquan Sun, Teng Lin, and J. Daniel Gezelter, "Langevin dynamics for rigid bodies of arbitrary shape," J. Chem. Phys. 128(23), 234107 (2008).
Charles F. Vardeman II and J. Daniel Gezelter, "Simulations of laser-induced glass formation in Ag-Cu nanoparticles," J. Phys. Chem. C 112(9), pp. 3283-3293 (2008).
Xiuquan Sun and J. Daniel Gezelter, "Dipolar ordering in the ripple phases of molecular-scale models of lipid membranes," J. Phys. Chem. B 112, pp. 1968-1975 (2008).
Xiuquan Sun and J. Daniel Gezelter, "Spontaneous Corrugation of Dipolar Membranes," Phys. Rev. E 75, 031602 (2007).
Christopher J. Fennell J. Daniel Gezelter, "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics," J. Chem. Phys. 124, 234104 (2006).
Christopher J. Fennell and J. Daniel Gezelter, "Computational free energy studies of a new ice polymorph which exhibits greater stability than Ice Ih," J. Chem. Theory Comput. 1, pp. 662-667 (2005).
Matthew A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented Parallel Simulation Engine for Molecular Dynamics," J. Comput. Chem. 26, pp. 252-271 (2005).
Charles F. Vardeman II, Patrick F. Conforti, Megan M. Sprague, and J. Daniel Gezelter, "Breathing Mode Dynamics and Elastic Properties of Gold Nanoparticles," J. Phys. Chem. B 109(35) pp. 16695-16699 (2005).
Christopher J. Fennell and J. Daniel Gezelter, "On the structural and transport properties of the soft sticky dipole (SSD) and related single point water models," J. Chem. Phys. 120, pp. 9175-9184 (2004).
Tomohiro Shibata, Bruce A. Bunker, Zhenyuan Zhang, Dan Meisel, Charles F. Vardeman II, and J. Daniel Gezelter, "Size Dependent Spontaneous Alloying of Au-Ag Nanoparticles," J. Am. Chem. Soc. 124, 11989-11996 (2002).
Matthew A. Meineke and and J. Daniel Gezelter, "A Random Sequential Adsorption model for the differential coverage of Gold (111) surfaces by two related Silicon phthalocyanines," J. Phys. Chem. B., 105, 6515-6519 (2001).
Charles F. Vardeman II and J. Daniel Gezelter, "Comparing models for diffusion in supercooled liquids: The eutectic composition of the Ag-Cu alloy," J. Phys. Chem. A, 105, 2568-2574 (2001).
Eran Rabani, J. Daniel Gezelter, and B.J. Berne, "Response to `Comment on "Direct Observation of Stretched-Exponential Relaxation in Low-Temperature Lennard-Jones Systems Using the Cage Correlation Function" '," Phys. Rev. Lett. 85, 467 (2000).
Eran Rabani, J. Daniel Gezelter, and B.J. Berne, "Direct Observation of Stretched-Exponential Relaxation in Low-Temperature Lennard-Jones Systems Using the Cage Correlation Function," Phys. Rev. Lett. 82, 3649 (1999).
J. Daniel Gezelter, Eran Rabani, and B.J. Berne, "Calculating the hopping rate for diffusion in molecular liquids: CS2," J. Chem. Phys. 110, 3444 (1999).
J. Daniel Gezelter, Eran Rabani, and B.J. Berne, "Response to `Comment on a Critique of the Instantaneous Normal Mode (INM) Approach to Diffusion'," J. Chem. Phys. 109, 4695 (1998).
Eran Rabani, J. Daniel Gezelter, and B.J. Berne, "Calculating the hopping rate for self-diffusion on rough potential energy surfaces: cage correlations," J. Chem. Phys. 107, 6867 (1997).
J. Daniel Gezelter, Eran Rabani, and B.J. Berne, "Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion?" J. Chem. Phys. 107, 4618 (1997).
J. Daniel Gezelter and William H. Miller, " Dynamics of the Photodissociation of Triplet Ketene," J. Chem. Phys. 104, 3546 (1996).
J. Daniel Gezelter and William H. Miller, " Resonant Features in the Energy Dependence of the Rate of Ketene Isomerization," J. Chem. Phys. 103, 7868 (1995).
Simon W. North and J. Daniel Gezelter, "The Barrier Impulsive Model," published via the WWW (1995).
Simon W. North, David A. Blank, J. Daniel Gezelter, Cheryl A. Longfellow, and Yuan T. Lee, "Evidence for stepwise dissociation dynamics in acetone at 248 and 193 nm," J. Chem. Phys. 102, 4447 (1995).
Thomas D. Sewell, Donald L. Thompson, J. Daniel Gezelter, and William H. Miller, "Some problems of correcting the zero-point energy problem in classical trajectories," Chem. Phys. Lett. 193, 512 (1992).
J. Daniel Gezelter and Ray Freeman, "Use of Neural Networks to Design Shaped Radio-Frequency Pulses," J. Magn. Reson. 90,397 (1990).