Towards structure–property–function relationships for eumelanin von Meredith, Paul, Powell, Ben J., Riesz, Jennifer, Nighswander-Rempel, Stephen P., Pederson, Mark R., Moore, Evan G.

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Kondo resonances and anomalous gate dependence in the electrical conductivity of single-molecule transistors von YU, L. H, KEANE, Z. K, CISZEK, J. W, CHENG, L, TOUR, J. M, BARUAH, T, PEDERSON, M. R, NATELSON, D

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A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers von Powell, B J, Baruah, T, Bernstein, N, Brake, K, McKenzie, Ross H, Meredith, P, Pederson, M R

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Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn 12 von Park, Kyungwha, Pederson, Mark R.

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Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation:  Derivation and Application von Pederson, Mark R, Baruah, Tunna, Allen, Philip B, Schmidt, Christian

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Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages von Zope, Rajendra R, Baruah, Tunna, Pederson, Mark R, Dunlap, Brett I

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Nanocapillarity in fullerene tubules von PEDERSON, M. R, BROUGHTON, J. Q

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Density-functional study of two Fe 4 -based single-molecule magnets von Ribas-Arino, Jordi, Baruah, Tunna, Pederson, Mark R.

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Density functional studies of single molecule magnets von Kortus, Jens, Pederson, Mark R., Baruah, Tunna, Bernstein, N., Hellberg, C.S.

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Properties of low-lying excited manifolds in Mn 12 acetate von Park, Kyungwha, Pederson, Mark R., Hellberg, C. Stephen

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Hamiltonian of the V 15 Spin System from First-Principles Density-Functional Calculations von Kortus, Jens, Hellberg, C. Stephen, Pederson, Mark R.

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Classical Stern-Gerlach profiles of Mn 5 and Mn 6 clusters von Jones, N. O., Khanna, S. N., Baruah, Tunna, Pederson, M. R.

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Electronic structure and magnetic anisotropy of the [Co 4(hmp) 4(CH 3OH) 4Cl 4] molecule von Baruah, Tunna, Pederson, Mark R.

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Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods von Pederson, M.R., Porezag, D.V., Kortus, J., Patton, D.C.

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Second-order transverse magnetic anisotropy induced by disorder in the single-molecule magnet Mn 12 von Park, Kyungwha, Baruah, Tunna, Bernstein, Noam, Pederson, Mark R.

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Stability of As n [ n=4, 8, 20, 28, 32, 36, 60] cage structures von Baruah, Tunna, Pederson, Mark R., Zope, Rajendra R., Beltrán, M.R.

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Hydrogen absorption and magnetic moment of Ni n clusters von Ashman, C, Khanna, S.N, Pederson, M.R

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Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: cyclohexamantane (C 26H 30) von Richardson, Steven L., Baruah, Tunna, Mehl, Michael J., Pederson, Mark R.

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Reactivity of AlnC clusters with oxygen: search for new magic clusters von Ashman, C, Khanna, S.N, Pederson, M.R

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Density functional-based prediction of the electronic, structural, and vibrational properties of the energetic molecule: octanitrocubane von Kortus, Jens, Pederson, Mark R., Richardson, Steven L.

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