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- Scott Yockel, Evan Gawlik, Angela K Wilson
- The journal of physical chemistry. A
- 2007

Density functional theory (B3LYP) and ab initio theory [second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory including single, double, and quasiperturbative triple excitations (CCSD(T))] have been used in combination with the standard and augmented correlation consistent basis sets (cc-pVnZ and aug-cc-pVnZ, where n = D, T, and Q)… (More)

- Tobin Filleter, Scott Yockel, +6 authors Horacio D Espinosa
- Nano letters
- 2012

The mechanical behavior of carbon nanotube (CNT)-based fibers and nanocomposites depends intimately on the shear interactions between adjacent tubes. We have applied an experimental-computational approach to investigate the shear interactions between adjacent CNTs within individual double-walled nanotube (DWNT) bundles. The force required to pull out an… (More)

- Scott Yockel, George C Schatz
- The journal of physical chemistry. B
- 2010

In this paper, we develop a hybrid QM/MM-MD direct dynamics method for the study of Ar and O scattering from room-temperature ionic liquids (RTIL) at hyperthermal energies, with the goal of providing an understanding of the reactivity of ionic liquids as potential hypergolic fuels. The RTIL is chosen to be 1-ethyl-3-methylimidazolium nitrate ([emim][NO(3)])… (More)

- Scott Yockel, Angela K Wilson
- The Journal of chemical physics
- 2005

The coupled cluster approximation with single, double, and quasiperturbative triple excitations [CCSD(T)] was used in combination with the Douglas-Kroll contracted correlation consistent basis sets [cc-pVnZ-DK, where n = D(2), T(3), Q(4), and 5] and small-core relativistic pseudopotentials (PP) with correlation consistent polarized valence basis sets… (More)

- Brian K Radak, Scott Yockel, Dongwook Kim, George C Schatz
- The journal of physical chemistry. A
- 2009

To better understand the reactivity of gases with liquid surfaces, experimentalists have recently probed the reactive scattering of atomic fluorine at the surface of liquid squalane (C(30)H(62)). In this paper we further this research by simulating this scattering process at collision energies of 0.5 and 1.0 eV using a hybrid QM/MM molecular dynamics… (More)

- Scott Yockel, Benjamin Mintz, Angela K Wilson
- The Journal of chemical physics
- 2004

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the… (More)

- Scott Yockel, George C Schatz
- Topics in current chemistry
- 2012

In this chapter we describe molecular dynamics simulation methods in which the system being studied is divided into a region where quantum mechanics (QM) is used to determine forces for doing Born-Oppenheimer direct dynamics calculations (i.e., doing electronic structure calculations on the fly to determine energies and forces) and another region where… (More)

- Nathan J DeYonker, Tom Grimes, +4 authors Angela K Wilson
- The Journal of chemical physics
- 2006

The correlation-consistent composite approach (ccCA), an ab initio composite technique for computing atomic and molecular energies, recently has been shown to successfully reproduce experimental data for a number of systems. The ccCA is applied to the G3/99 test set, which includes 223 enthalpies of formation, 88 adiabatic ionization potentials, 58… (More)

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