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- Rajendra R Zope, Brett I Dunlap
- The Journal of chemical physics
- 2006

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density, and the one-body effective potential of density-functional theory, is reviewed. Variational fitting can be extended to the resolution of identity method, where variationality… (More)

- Brett I. Dunlap
- Computer Physics Communications
- 2005

- Igor V Schweigert, Brett I Dunlap
- The Journal of chemical physics
- 2009

Decomposition of energetic molecules such as pentaerythritol tetranitrate is accompanied by extensive changes in their electronic configuration and thus is challenging for ab initio Born-Oppenheimer molecular dynamics simulations. The performance of single-determinant methods (in particular, density-functional theory) is validated on electronic structure… (More)

- M. Todd Knippenberg, Paul T. Mikulski, Brett I. Dunlap, Judith A. Harrison
- 2008

Scanning force microscopies SFM are being routinely used to examine the mechanical and tribological properties of materials with the goal of obtaining information, such as Young’s Moduli and shear strengths from the experimental data Unertl, J. Vac. Sci. Technol. A 17, 1779 1999 . Analysis of data obtained from an SFM experiment typically requires the use… (More)

We report all-electron, density-functional calculations with large Gaussian polarization basis set of the recently synthesized octahedral O B24N24 cage that is perfectly round by symmetry, and boron-nitride (BN) clusters that its existence might suggest. We consider whether it is energetically possible that the two halves of this round cage could cap the BN… (More)

- Yi Wang, Melanie Moses-DeBusk, +6 authors Bryan Eichhorn
- Journal of the American Chemical Society
- 2017

K5Sb4 and K3Sb7 Zintl ion precursors react with Pd(PPh3)4 in ethylenediamine/toluene/PBu4+ solutions to give crystals of Sb@Pd12@Sb20n-/PBu4+ salts, where n = 3, 4. The clusters are structurally identical in the two charge states, with nearly perfect Ih point symmetry, and can be viewed as an Sb@Pd12 icosahedron centered inside of an Sb20 dodecahedron. The… (More)

- Igor V Schweigert, Brett I Dunlap
- The Journal of chemical physics
- 2011

We present ab initio molecular dynamics simulations of head-on collisions between ethyl nitrate molecules at collisional energies from 200 to 1200 kJ/mol. Above a threshold energy, an increasing fraction of the collisions led to rapid dissociation on impact--"shattering." The probability of the shattering dissociation was derived from the quasiclassical… (More)

- Brett I Dunlap
- The Journal of chemical physics
- 2008

Density-functional perturbation theory with variationally fitted Kohn-Sham (KS) potentials is described. Requiring the Fock matrix and density matrix to commute through each order of perturbation theory determines the off-diagonal elements of the density matrix, and thus the effect of changing occupation numbers in density-functional perturbation theory. At… (More)

We examine the vibrational stability of three candidate structures for the B24N24 cage and report their infra-red (IR) and Raman spectra. The candidate structures considered are a round cage with octahedral Øsymmetry, a cage with S4 symmetry that satisfies the isolated square rule, and a cage of S8 symmetry, which combines the caps of the (4,4) nanotube,… (More)