J. Daniel Gezelter
Tytuł
Cytowane przez
Cytowane przez
Rok
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), 234104, 2006
5952006
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
4392002
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
2491995
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
1461997
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
1161997
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
1001999
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
581992
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
522011
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
462005
Langevin dynamics for rigid bodies of arbitrary shape
X Sun, T Lin, JD Gezelter
The Journal of chemical physics 128 (23), 234107, 2008
422008
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
411995
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), 164101, 2010
402010
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
392005
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
392004
Use of neural networks to design shaped radiofrequency pulses
JD Gezelter, R Freeman
Journal of Magnetic Resonance (1969) 90 (2), 397-404, 1990
371990
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
332013
Calculating the hopping rate for diffusion in molecular liquids:
JD Gezelter, E Rabani, BJ Berne
The Journal of chemical physics 110 (7), 3444-3452, 1999
331999
Dynamics of the photodissociation of triplet ketene
JD Gezelter, WH Miller
The Journal of chemical physics 104 (10), 3546-3554, 1996
321996
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
302012
OpenMD, an open source engine for molecular dynamics
JD Gezelter, S Kuang, J Marr, K Stocker, C Li, C Vardeman, T Lin, ...
University of Notre Dame, Notre Dame, IN, 2010
302010
Nie można teraz wykonać tej operacji. Spróbuj ponownie później.
Prace 1–20