Search Results - "Widany, J."

Paracyanogenlike Structures in High-Density Amorphous Carbon Nitride by Weich, F., Widany, J., Frauenheim, Th

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

“…An ab-initio-based tight-binding molecular-dynamics method is used to describe the behaviour of a variety of carbon-nitrogen systems, ranging from doping in…”
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Paracyanogen-like structures in high-density amorphous carbon nitride by Weich, F., Widany, J., Frauenheim, Th

“…An ab initio based tight-binding molecular-dynamics method is used to generate 60 amorphous carbon nitride structures, a-CN, with various stoichiometries and…”
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Dynamic properties and structure formation of boron and carbon nitrides by Widany, J., Weich, F., Köhler, Th, Porezag, D., Frauenheim, Th

“…We present a density-function-based non-orthogonal tight-binding scheme for molecular dynamics simulations of complex boron and carbon nitride systems. We…”
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Comparison of Simulation Methods for Organic Molecular Systems: Porphyrin Stacks by Sala, F. Della, Widany, J., Frauenheim, Th

“…We present the results of density‐functional theory based tight‐binding (DFTB) and semi‐empirical (PM3) Hartree‐Fock (HF) calculations on the structural and…”
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Density-functional based tight-binding calculations on zinc-blende type BC2N-crystals by WIDANY, J, VERWOERD, W. S, FRAUENHEIM, T

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Bonding of hydrogen in crystalline boron nitride by Widany, J., Sternberg, M., Frauenheim, Th

“…We investigate the nature of hydrogen bonding in cubic ( c-BN) and hexagonal boron nitride ( h-BN) using a density-functional based nonorthogonal tight-binding…”
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Density-functional-based construction of transferable nonorthogonal tight-binding potentials for B, N, BN, BH, and NH by Widany, J, Frauenheim, T, Köhler, T, Sternberg, M, Porezag, D, Jungnickel, G, Seifert, G

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Comparison of simulation methods for organic molecular systems : Porphyrin stacks: Computer simulation of materials at atomic level by DELLA SALA, F, WIDANY, J, FRAUENHEIM, T

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Density-functional based tight-binding calculations on zinc–blende type BC 2N-crystals by Widany, J., Verwoerd, W.S., Frauenheim, Th

“…The ternary system B–C–N has attracted considerable attention in recent years, as a result of potentially interesting properties of the phases in this system…”
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Density-functional based tight-binding calculations on thiophene polymorphism by Widany, J., Daminelli, G., Di Carlo, A., Lugli, P.

“…In this work we present the results of density-functional based tight-binding (DFTB) calculations on the inter-molecular interaction of the following thiophene…”
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