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- Heather D Whitley, David E Smith
- The Journal of chemical physics
- 2004

A Monte Carlo method for grand canonical and grand isoshear ensemble simulations has been used to characterize the free energy, energy, and entropy of clay mineral swelling. The Monte Carlo approach was found to be more efficient at simulating water content fluctuations in the highly constrained clay environment than a previously developed molecular… (More)

- David E Smith, Yu Wang, A Chaturvedi, Heather D Whitley
- The journal of physical chemistry. B
- 2006

A new method for the determination of clay swelling thermodynamics from computer simulation is discussed and evaluated. This method allows for the determination of temperature, pressure, and water chemical potential dependence of clay swelling from simulations at a single thermodynamic state point. The temperature dependence and pressure dependence of clay… (More)

- Lorin X Benedict, Michael P Surh, +9 authors Frank R Graziani
- Physical review. E, Statistical, nonlinear, and…
- 2012

We study the problem of electron-ion temperature equilibration in plasmas. We consider pure H at various densities and temperatures and Ar-doped H at temperatures high enough so that the Ar is fully ionized. Two theoretical approaches are used: classical molecular dynamics (MD) with statistical two-body potentials and a generalized Lenard-Balescu (GLB)… (More)

- Jonathan R I Lee, Heather D Whitley, +9 authors Tony van Buuren
- Nano letters
- 2012

X-ray absorption spectroscopy and ab initio modeling of the experimental spectra have been used to investigate the effects of surface passivation on the unoccupied electronic states of CdSe quantum dots (QDs). Significant differences are observed in the unoccupied electronic structure of the CdSe QDs, which are shown to arise from variations in specific… (More)

- Heather D Whitley, Jonathan L DuBois, K Birgitta Whaley
- The journal of physical chemistry. A
- 2011

We present a theoretical analysis of the electronic absorption spectra of tetracene in (4)He droplets based on many-body quantum simulations. Using the path integral ground state approach, we calculate one- and two-body reduced density matrices of the most strongly localized He atoms near the molecule surface and use these to investigate the helium… (More)

- Heather D Whitley, Jonathan L DuBois, K Birgitta Whaley
- The Journal of chemical physics
- 2009

Spectral shifts of electronic transitions of tetracene in helium droplets are investigated in a theoretical study of (4)He(N)-tetracene clusters with 1 < or = N < or = 150. Utilizing a pairwise interaction for the S(0) state of tetracene with helium that is extended by semiempirical terms to construct a potential for the S(1) state of tetracene with helium,… (More)

- Heather D Whitley, Patrick Huang, Yongkyung Kwon, K Birgitta Whaley
- The Journal of chemical physics
- 2005

Recent measurements of the emission spectrum of phthalocyanine solvated in superfluid helium nanodroplets exhibit a constant 10.3 cm(-1) splitting of each emission line relative to the absorption spectrum. This splitting has been attributed to two distinct helium environments near the surface of the phthalocyanine molecule. Rigid-body path-integral Monte… (More)

- Michael P Desjarlais, Christian R Scullard, Lorin X Benedict, Heather D Whitley, Ronald Redmer
- Physical review. E
- 2017

We compute electrical and thermal conductivities of hydrogen plasmas in the nondegenerate regime using Kohn-Sham density functional theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the… (More)

The ground and excited state properties of small helium clusters, HeN , containing nanoscale (∼3–10 Å) planar aromatic molecules have been studied with quantum Monte Carlo methods. Ground state structures and energies are obtained from importance-sampled, rigid-body diffusion Monte Carlo. Excited state energies due to helium vibrational motion are evaluated… (More)

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