| 1 |
Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces
Venturi S, Jaffe RL, Panesi M
Journal of Physical Chemistry A, 124(25), 5129, 2020 |
| 2 |
On the Water-Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes (vol 107B, pg 1349, 2003)
Werder T, Walther JH, Jaffe RL, Halicioglu T, Koumoutsakos P
Journal of Physical Chemistry B, 112(44), 14090, 2008 |
| 3 |
Surface and thin film characteristics of poly(tetrafluoroethylene) melts from molecular dynamics simulations
Lee S, Chang J, Jaffe RL, Yoon DY
Macromolecules, 40(20), 7407, 2007 |
| 4 |
On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes
Werder T, Walther JH, Jaffe RL, Halicioglu T, Koumoutsakos P
Journal of Physical Chemistry B, 107(6), 1345, 2003 |
| 5 |
Quantum chemistry study of fullerene and carbon nanotube fluorination
Jaffe RL
Journal of Physical Chemistry B, 107(38), 10378, 2003 |
| 6 |
Structure and properties of polymethylene melt surfaces from molecular dynamics simulations
Chang J, Han J, Yang L, Jaffe RL, Yoon DY
Journal of Chemical Physics, 115(6), 2831, 2001 |
| 7 |
A density functional theory study of the structure and energetics of zincate complexes
Smith GD, Bell R, Borodin O, Jaffe RL
Journal of Physical Chemistry A, 105(26), 6506, 2001 |
| 8 |
Conformations of 2,4-diphenylpentane : A quantum chemistry and gas-phase molecular dynamics simulation study
Smith GD, Ayyagari C, Jaffe RL, Pekny M, Bernarbo A
Journal of Physical Chemistry A, 102(24), 4694, 1998 |
| 9 |
Dynamics of Poly(Oxyethylene) Melts - Comparison of C-13 Nuclear-Magnetic-Resonance Spin-Lattice Relaxation and Dielectric-Relaxation as Determined from Simulations and Experiments
Smith GD, Yoon DY, Wade CG, Oleary D, Chen A, Jaffe RL
Journal of Chemical Physics, 106(9), 3798, 1997 |
| 10 |
Quantum-Chemistry Study of the Interactions of Li+, Cl-, and I- Ions with Model Ethers
Smith GD, Jaffe RL, Partridge H
Journal of Physical Chemistry A, 101(9), 1705, 1997 |
