A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology von Frauenheim, Th, Seifert, G., Elsterner, M., Hajnal, Z., Jungnickel, G., Porezag, D., Suhai, S., Scholz, R.

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Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme von Seifert, G., Porezag, D., Frauenheim, Th

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Theory of Threading Edge and Screw Dislocations in GaN von Elsner, J., Jones, R., Sitch, P. K., Porezag, V. D., Elstner, M., Frauenheim, Th, Heggie, M. I., Öberg, S., Briddon, P. R.

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Boron-nitrogen analogues of the fullerenes: electronic and structural properties von Seifert, G., Fowler, P.W., Mitchell, D., Porezag, D., Frauenheim, Th

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Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties von Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, Th, Suhai, S., Seifert, G.

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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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A molecular dynamics study of N-incorporation into carbon systems: Doping, diamond growth and nitride formation von Frauenheim, Th, Jungnickel, G., Sitch, P., Kaukonen, M., Weich, F., Widany, J., Porezag, D.

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A theoretical study of boron and nitrogen doping in tetrahedral amorphous carbon von Sitch, P.K., Köhler, Th, Jungnickel, G., Porezag, D., Frauenheim, Th

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Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers von Porezag, D., Jungnickel, G., Frauenheim, T., Seifert, G., Ayuela, A., Pederson, M.R.

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Dynamic properties and structure formation of boron and carbon nitrides von Widany, J., Weich, F., Köhler, Th, Porezag, D., Frauenheim, Th

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Vibrational and electronic signatures of diamond surfaces von Frauenheim, Th, Köhler, Th, Sternberg, M., Porezag, D., Pederson, M.R.

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A method and results for realistic molecular dynamic simulation of hydrogenated amorphous carbon structures using a scheme consisting of a linear combination of atomic orbitals wit... von Blaudeck, P, Frauenheim, Th, Porezag, D, Seifert, G, Fromm, E

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Theoretical calculations of magnetic order and anisotropy energies in molecular magnets von Pederson, M. R., Porezag, D. V., Kortus, J., Khanna, S. N.

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A study of substitutional nitrogen impurities in chemical vapor deposited diamond von Sitch, P. K., Jungnickel, G., Kaukonen, M., Porezag, D., Frauenheim, Th, Pederson, M. R., Jackson, K. A.

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Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon von Porezag, D, Frauenheim, T, Köhler, T, Seifert, G, Kaschner, R

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p- and n-Type doping in carbon modifications von Sitch, P.K, Jungnickel, G, Köhler, T, Frauenheim, T, Porezag, D

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Graphitization Effects on Diamond Surfaces and the Diamond/Graphite Interface von Jungnickel, G., Porezag, D., Frauenheim, Th, Heggie, M. I., Lambrecht, W. R. L., Segall, B., Angus, J. C.

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Infrared intensities and Raman-scattering activities within density-functional theory von Porezag, D, Pederson, MR

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Optimization of Gaussian basis sets for density-functional calculations von Porezag, Dirk, Pederson, Mark R.

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Structure and vibrational spectra of low-energy silicon clusters von Sieck, A., Porezag, D., Frauenheim, Th, Pederson, M. R., Jackson, K.

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