A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology
Frauenheim, Th, Seifert, G., Elsterner, M., Hajnal, Z., Jungnickel, G., Porezag, D., Suhai, S., Scholz, R.
Published in physica status solidi (b) (01.01.2000)
Published in physica status solidi (b) (01.01.2000)
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Journal Article
Boron-nitrogen analogues of the fullerenes: electronic and structural properties
Seifert, G., Fowler, P.W., Mitchell, D., Porezag, D., Frauenheim, Th
Published in Chemical physics letters (18.04.1997)
Published in Chemical physics letters (18.04.1997)
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Journal Article
Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods
Pederson, M.R., Porezag, D.V., Kortus, J., Patton, D.C.
Published in physica status solidi (b) (01.01.2000)
Published in physica status solidi (b) (01.01.2000)
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Journal Article
A theoretical study of boron and nitrogen doping in tetrahedral amorphous carbon
Sitch, P.K., Köhler, Th, Jungnickel, G., Porezag, D., Frauenheim, Th
Published in Solid state communications (01.11.1996)
Published in Solid state communications (01.11.1996)
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Journal Article
Dynamic properties and structure formation of boron and carbon nitrides
Widany, J., Weich, F., Köhler, Th, Porezag, D., Frauenheim, Th
Published in Diamond and related materials (01.07.1996)
Published in Diamond and related materials (01.07.1996)
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Journal Article
Vibrational and electronic signatures of diamond surfaces
Frauenheim, Th, Köhler, Th, Sternberg, M., Porezag, D., Pederson, M.R.
Published in Thin solid films (01.01.1996)
Published in Thin solid films (01.01.1996)
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Journal Article
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 with the local-density approximation
Blaudeck, P, Frauenheim, Th, Porezag, D, Seifert, G, Fromm, E
Published in Journal of physics. Condensed matter (27.07.1992)
Published in Journal of physics. Condensed matter (27.07.1992)
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Journal Article
p- and n-Type doping in carbon modifications
Sitch, P.K, Jungnickel, G, Köhler, T, Frauenheim, T, Porezag, D
Published in Journal of non-crystalline solids (01.05.1998)
Published in Journal of non-crystalline solids (01.05.1998)
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Journal Article
Observation of [formula omitted]R30° diamond (111) on vapour-grown polycrystalline films
Busmann, H.-G., Lauer, S., Hertel, I.V., Zimmermann-Edling, W., Güntherodt, H.-J., Frauenheim, Th, Blaudeck, P., Porezag, D.
Published in Surface science (01.10.1993)
Published in Surface science (01.10.1993)
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Journal Article
Density-functional-based construction of transferable nonorthogonal tight-binding potentials for B, N, BN, BH, and NH
Widany, J, Frauenheim, T, Köhler, T, Sternberg, M, Porezag, D, Jungnickel, G, Seifert, G
Published in Physical review. B, Condensed matter (15.02.1996)
Published in Physical review. B, Condensed matter (15.02.1996)
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Journal Article
Stability and reconstruction of diamond (100) and (111) surfaces
Frauenheim, Th, Stephan, U., Blaudeck, P., Porezag, D., Busmann, H.-G., Zimmermann-Edling, W.
Published in Diamond and related materials (01.04.1994)
Published in Diamond and related materials (01.04.1994)
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Journal Article
Structural properties of amorphous hydrogenated carbon. IV. A molecular-dynamics investigation and comparison to experiments
Jungnickel, G, Frauenheim, T, Porezag, D, Blaudeck, P, Stephan, U, Newport, RJ
Published in Physical review. B, Condensed matter (01.09.1994)
Published in Physical review. B, Condensed matter (01.09.1994)
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Journal Article
Vibrational signatures for low-energy intermediate-sized Si clusters
Pederson, MR, Jackson, K, Porezag, DV, Hajnal, Z, Frauenheim, T
Published in Physical review. B, Condensed matter (15.07.1996)
Published in Physical review. B, Condensed matter (15.07.1996)
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Journal Article