| Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics CJ Fennell, JD Gezelter The Journal of chemical physics 124 (23), 2006 | 716 | 2006 |
| Size-dependent spontaneous alloying of Au− Ag nanoparticles T Shibata, BA Bunker, Z Zhang, D Meisel, CF Vardeman, JD Gezelter Journal of the American Chemical Society 124 (40), 11989-11996, 2002 | 485 | 2002 |
| Evidence for stepwise dissociation dynamics in acetone at 248 and 193 nm SW North, DA Blank, JD Gezelter, CA Longfellow, YT Lee The Journal of chemical physics 102 (11), 4447-4460, 1995 | 253 | 1995 |
| Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlations E Rabani, JD Gezelter, BJ Berne The Journal of chemical physics 107 (17), 6867-6876, 1997 | 162 | 1997 |
| Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion? JD Gezelter, E Rabani, BJ Berne The Journal of chemical physics 107 (12), 4618-4627, 1997 | 126 | 1997 |
| Direct observation of stretched-exponential relaxation in low-temperature Lennard-Jones systems using the cage correlation function E Rabani, JD Gezelter, BJ Berne Physical review letters 82 (18), 3649, 1999 | 103 | 1999 |
| Simulating interfacial thermal conductance at metal-solvent interfaces: The role of chemical capping agents S Kuang, JD Gezelter The Journal of Physical Chemistry C 115 (45), 22475-22483, 2011 | 65 | 2011 |
| Some problems of correcting the zero-point energy problem in classical trajectories TD Sewell, DL Thompson, JD Gezelter, WH Miller Chemical physics letters 193 (6), 512-517, 1992 | 60 | 1992 |
| Langevin dynamics for rigid bodies of arbitrary shape X Sun, T Lin, JD Gezelter The Journal of chemical physics 128 (23), 2008 | 58 | 2008 |
| A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity S Kuang, JD Gezelter The Journal of chemical physics 133 (16), 2010 | 55 | 2010 |
| OOPSE: An object‐oriented parallel simulation engine for molecular dynamics MA Meineke, CF Vardeman, T Lin, CJ Fennell, JD Gezelter Journal of computational chemistry 26 (3), 252-271, 2005 | 55 | 2005 |
| Simulations of heat conduction at thiolate-capped gold surfaces: the role of chain length and solvent penetration KM Stocker, JD Gezelter The Journal of Physical Chemistry C 117 (15), 7605-7612, 2013 | 47 | 2013 |
| Resonant features in the energy dependence of the rate of ketene isomerization JD Gezelter, WH Miller The Journal of chemical physics 103 (18), 7868-7876, 1995 | 47 | 1995 |
| Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients S Kuang, JD Gezelter Molecular Physics 110 (9-10), 691-701, 2012 | 44 | 2012 |
| Use of neural networks to design shaped radiofrequency pulses JD Gezelter, R Freeman Journal of Magnetic Resonance (1969) 90 (2), 397-404, 1990 | 43 | 1990 |
| Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice Ih CJ Fennell, JD Gezelter Journal of Chemical Theory and Computation 1 (4), 662-667, 2005 | 42 | 2005 |
| On the structural and transport properties of the soft sticky dipole and related single-point water models CJ Fennell, JD Gezelter The Journal of chemical physics 120 (19), 9175-9184, 2004 | 40 | 2004 |
| Open source and open data should be standard practices JD Gezelter The Journal of Physical Chemistry Letters 6 (7), 1168-1169, 2015 | 38 | 2015 |
| Interfacial thermal conductance of thiolate-protected gold nanospheres KM Stocker, SM Neidhart, JD Gezelter Journal of Applied Physics 119 (2), 2016 | 37 | 2016 |
| Calculating the hopping rate for diffusion in molecular liquids: CS2 JD Gezelter, E Rabani, BJ Berne The Journal of chemical physics 110 (7), 3444-3452, 1999 | 36 | 1999 |
Charles F. VardemanResearch Assistant Professor, Computer Science and Engineering, University of Notre Dame在 nd.edu 的电子邮件经过验证
