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Publications

Year:  
All :: 1975, ... , 1995, 1996, 1997, ... , 2014

2014

Articles:

463.
Pradeep K. Singh, Jan M. Knaup, Sven Zimmermann, Steffen Schulze, Stefan E. Schulz, Thomas Frauenheim and Michael Hietschold
The dielectric response of low-k interlayer dielectric material characterized by electron energy loss spectroscopy
Microporous and Mesoporous Materials, 187,23 (2014)
462.
Jan M. Knaup, Jason Marx and Thomas Frauenheim
Reduction of the TiO2–x melting temperature induced by oxygen deficiency with implications on experimental data accuracy and structural transition processes
Phys. Status Solidi Rapid Research Letters, (2014)
461.
Hai-Be Li, Alister J. Page, Christian Hettich, Bálint Aradi, Christof Köhler, Thomas Frauenheim, Stephan Irle and Keiji Morokuma
Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations
Chemical Science, (2014)
460.
Peter Deák, Jolla Kullgren and Thomas Frauenheim
Polarons and oxygen vacancies at the surface of anatase TiO2.
Phys. Status Solidi RRL, 8,583-586 (2014)
459.
Peter Deák, Bálint Aradi, Moloud Kaviani, Thomas Frauenheim and Adam Gali
The formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects.
Phys. Rev. B, 89,075203 (2014)
458.
Moloud Kaviani, Peter Deák, Bálint Aradi, Thomas Frauenheim, Jyh-Pin Chou and Adam Gali
The proper surface termination for luminescent near-surface NV-centers in diamond
Nano Letters, 14,4772-4777 (2014)
457.
Jolla Kullgren, Huynh Anh Huy, Bálint Aradi, Thomas Frauenheim and Peter Deák
Theoretical study of charge separation at the rutile–anatase interface
Phys. Status Solidi RRL, 8,566-570 (2014)

2013

Articles:

456.
Jan M. Knaup, Michael Wehlau and Thomas Frauenheim
Permutation-invariant collective variable to track and drive vacancy dynamics in simulations of solids
Phys. Rev. B, 88,220101(R) (2013) Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, D-28359 Bremen, Germany
455.
Peter Deák, Bálint Aradi, Alessio Gagliardi, Huynh Anh Huy, Gabriele Penazzi, Binghai Yan, Tim Wehling and Thomas Frauenheim
Possibility of a Field Effect Transistor Based on Dirac Particles in Semiconducting Anatase-TiO2 Nanowires
Nano Letters, 13,1073-1079 (2013)
454.
I. Nikiforov, B. Hourahine, B. Aradi, Th. Frauenheim and T. Dumitrică
Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics
The Journal of Chemical Physics, 139(9),094110 (2013)
453.
A. Dominguez, B. Aradi, T. Frauenheim, V. Lutsker and T. A. Niehaus
Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
Journal of Chemical Theory and Computation, 9(11),4901--4914 (2013)
ISSN: 1549-9618, 1549-9626
452.
Moloud Kaviani, Peter Deák, Bálint Aradi, Thomas Köhler and Thomas Frauenheim
How small nanodiamonds can be? MD study of the stability against graphitization
Diamond & Related Materials, 33,78-84 (2013)
451.
T. Kubar, Z. Bodrog, M. Gaus, C. Köhler, B. Aradi, T. Frauenheim and M. Elstner
Parametrization of the SCC-DFTB Method for Halogens
J. Phys. Chem. Theor. & App., 9(7),2939-2949 (2013)

Contributions to collections:

450.
Thomas Frauenheim and Bálint Aradi
Atomistic Simulations Using the Approximate DFT Method DFTB+: Applications to Nanomaterials and Bio-Systems
In Ivan Kondov and Godehard Sutmann, editor, Multiscale Modelling Methods for Applications in Materials Science
page 41--54.
Publisher: Forschungszentrum Jülich GmbH,
2013
ISBN: 978-3-89336-899-0

2012

Articles:

449.
S. Saha, S. Pal, P. Sarkar, A. L. Rosa and Th. Frauenheim
A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te) (Cover Page)
Journal of Computational Chemistry, 33,1165 (2012)
448.
Huynh Anh Huy, Bálint Aradi, Thomas Frauenheim and Peter Deák
Comparison of Nb- and Ta-doping of anatase TiO2 for transparent conductor applications
J. Appl. Phys., 112,016103 (2012)
447.
R. Q. Zhang, A. De Sarkar, T. A. Niehaus and Th. Frauenheim
Excited state properties of Si quantum dots
Phys. Stat. Sol. (b), 249(2),401 (2012)
446.
M. Landmann, T. Köhler, S. Köppen, E. Rauls, Th. Frauenheim and W. G. Schmidt
Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2
Phys. Rev. B, 86(6),064201 (2012)
445.
Raina Wanbayor, Peter Deák, Thomas Frauenheim and Vithaya Ruangpornvisuti
First-principles investigation of adsorption of N2O on the anatase TiO2 (101) and the CO pre-adsorbed TiO2 surfaces
Comput. Mater. Sci., 58,24-30 (2012)
444.
Julia Kundin, Jan M. Knaup, Thomas Frauenheim and Heike Emmerich
Kinetic Monte Carlo Simulation of the Adsorption Competition of Epoxide Components on the Aluminium Oxide Surface
Soft Materials, 10,235 (2012)
443.
N. H. Moreira, A. Dominguez, Th. Frauenheim and A. Da Rosa
On the stabilization mechanisms of organic functional groups on ZnO surfaces
PCCP, (2012)
442.
Pia Tölle, Christof Köhler, Roland Marschall, Monir Sharifi, Michael Wark and Thomas Frauenheim
Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations
Chem. Soc. Rev., 41,5143 (2012)
441.
Peter Deák, Bálint Aradi and Thomas Frauenheim
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO2
Physical Review B, 86,195206 (2012)
440.
X. Q. Shi, H. Xu, M. A. van Hove, N. H. Moreira, A. L. Rosa and Th. Frauenheim
Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces
Surf. Sci. (Original Research Article), 606,289 (2012)
439.
Márton Vörös, Adam Gali, Efthimios Kaxiras, Thomas Frauenheim and Jan M. Knaup
Identification of defects at the interface between 3C-SiC quantum dots and a SiO2 embedding matrix
Phys. status solidi B, 249(2),360 (2012)

Proceedings:

438.
Jan M. Knaup, Michael Wehlau and Thomas Frauenheim
Dynamic Simulation of the Migration of Oxygen Vacancy Defects in Rutile TiO2
Volume 1430 of MRS Proceedings
MRS Spring Meeting 2012 Symposium E
San Francisco, Apr 2012
2012

2011

Articles:

437.
Volker C. Weiss, Markus Rullich, Christof Köhler and Thomas Frauenheim
Kinetic aspects of the thermostatted growth of ice from supercooled water in simulations
J. Chem. Phys., 135,034701 (2011)
436.
Y. Wang, C. Y. Yam, Th. Frauenheim, G. H. Chen and T. A. Niehaus
An efficient method for quantum transport simulations in the time domain
Chem. Phys., 391(1),69 (2011)
435.
K. P. Dou, W. Fan, T. A. Niehaus, Th. Frauenheim, C. L. Wang, X. H. Zhang and R. Q. Zhang
Electron Transport Suppression from Tip-pi State Interaction on Si(100)-2 x 1 Surfaces
J. Chem. Theory and Computation, 7(3),707 (2011)
434.
A. Dominguez Dominguez, N. H. Moreira, G. Dolgonos, A. L. Rosa and Th. Frauenheim
Glycine Adsorption on (10-10)-ZnO Surfaces
J. Phys. Chem. C, 115,6491 (2011)
433.
V. Bezugly, J. Kunstmann, B. Grundkötter-Stock, Th. Frauenheim, T. A. Niehaus and G. Cuniberti
Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities
ACS Nano, 5(6),4997 (2011)
432.
C. Y. Yam, X. Zheng, G. H. Chen, Y. Wang, Th. Frauenheim and T. A. Niehaus
Time-dependent versus static quantum transport simulations beyond linear response
Phys. Rev. B, 83(24),245448 (2011)
431.
Monir Sharifi, Christof Köhler, Pia Tölle, Thomas Frauenheim and Michael Wark
Proton conductivity of SO3H-functionalized benzene-PMO
Small, 8(7),1086 (2011)
430.
B. Aradi, P. Deák, H. A. Huy, A. Rosenauer and T. Frauenheim
Role of Symmetry in the Stability and Electronic Structure of Titanium Dioxide Nanowires
J. Phys. Chem. C, 115,18494-18499 (2011)
429.
P. Deák, B. Aradi and T. Frauenheim
Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems
Journal of Physical Chemistry C, 115(8),3443 (2011)
428.
P. Deák, A. Gali, B. Aradi and T. Frauenheim
Accurate gap levels and their role in the reliability of other calculated defect properties
Phys. Status Solidi B, 248(4),790 (2011)
427.
R. Wanbayor, P. Deák, T. Frauenheim and V. Ruangpornvisuti
First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface
J. Chem. Phys., 134,104701 (2011)
426.
H. A. Huy, B. Aradi, T. Frauenheim and P. Deák
Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO2
Phys. Rev. B, 83,155201 (2011)
425.
P. Deák, B. Aradi and T. Frauenheim
Polaronic effects in TiO2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
Phys. Rev. B, 83,155207 (2011)
424.
Z. Bodrog, B. Aradi and T. Frauenheim
Automated Repulsive Parametrization for the DFTB Method
J. Chem. Theory Comput., 7,2654–2664 (2011)

2010

Articles:

423.
B. Yan, Th. Frauenheim and A. Gali
Gate-Controlled Donor Activation in Silicon Nanowires
Nano Letters, 10(9),3791-3795 (2010)
422.
M. Vörös, P. Deák, Th. Frauenheim and A. Gali
The absorption of oxygenated silicon carbide nanoparticles
Journal of Chemical Physics, 133(6)(2010)
421.
B. Yan, C. Liu, H. Zhang, C. Yam, X. Qi, Th. Frauenheim and S. Zhang
Theoretical prediction of topological insulators in thallium-based III-V-VI2 ternary chalcogenides
EPL, 90(3)(2010)
420.
M. Vörös, P. Deák, Th. Frauenheim and A. Gali
The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations (vol 96, 051909, 2010)
Applied Physics Letter, 96(7)(2010)
419.
C. Liu, H. Zhang, B. Yan, X. Qi, Th. Frauenheim, X. Dai, Z. Fang and S. Zhang
Oscillatory crossover from two-dimensional to three-dimensional topological insulators
Physical Review B, 81(4)(2010)
418.
B. Yan, H. J. Zhang, C. X. Liu, X. L. Qi, Th. Frauenheim and S. C. Zhang
Theoretical prediction of topological insulator in ternary rare earth chalcogenides
Phys. Rev. B, 82(16),161108 (2010)
417.
G. Dolgonos, B. Aradi, N.H. Moreira and Th. Frauenheim
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
J. Chem. Theory Comput., 6,266 (2010)
416.
D. Fang, A.L. Rosa, R.Q. Zhang and Th. Frauenheim
Theoretical exploration of the structural, electronic, and magnetic properties of ZnO nanotubes with vacancies, antisites, and nitrogen substitutional defects
J. Phys. Chem. C, 114(13),5760 (2010)
415.
H. Xu, A.L. Rosa, R.Q. Zhang and Th. Frauenheim
N-doped ZnO nanowires: surface segregation, the effect of hydrogen passivation and applications in spintronics
phys. stat. sol. (b), 247(9),2195 (2010)
414.
P. Deák, B. Aradi, Th. Frauenheim, E. Janzen and A. Gali
Accurate defect levels obtained from the HSE06 range-separated hybrid functional
Phys. Rev. B, 81,153203 (2010)
413.
N.H. Moreira, B. Aradi, A.L. Rosa and Th. Frauenheim
Native Defects in ZnO Nanowires: Atomic Relaxations, Relative Stability and Defect Healing with Organic Acids
Journal of Physical Chemistry C, 114(44),18860 (2010)
412.
W. Fan, H. Xu, D. Fang, A.L. Rosa, Th. Frauenheim and R.Q. Zhang
First-principles calculations of atomic and electronic properties of ZnO nanostructures
phys. stat. sol. (b) Feature Article, 247(10),2581 (2010)
411.
B. Hourahine, B. Aradi and T. Frauenheim
DFTB+ and lanthanides
J. Phys. Conf. Ser., 242,012005 (2010)

2009

Articles:

410.
K. Tomatsu, K. Nakatsuji, M. Yamada, F. Komori, B. Yan, C. Yam, Th. Frauenheim, Y. Xu and W. Duan
Local Vibrational Excitation through Extended Electronic States at a Germanium Surface
Physical Review Letters, 103(26)(2009)
409.
J.M. Knaup, P. Tölle, C. Köhler and Th. Frauenheim
Quantum mechanical and molecular mechanical simulation approaches bridging length and time scales for simulation of interface reactions in realistic environments
The European Physical Journal, 177(1),59-81 (2009)
408.
R. Marschall, P. Tölle, W.L. Cavalcanti, M. Wilhelm, C. Köhler, Th. Frauenheim and M. Wark
Detailed Simulation and Characterization of Highly Proton Conducting Sulfonic Acid Functionalized Mesoporous Materials under Dry and Humidified Conditions
J. Phys. Chem. C, 113(44),19218–19227 (2009)
407.
W.J. Fan, R.Q. Zhang, B.K. Teo, B. Aradi and Th. Frauenheim
Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption
Appl. Phys. Lett., 95,013116 (2009)
406.
B. Yan, K. Tomatsu, B. Huang, A. Da Rosa, G. Zhou, B. Gu, W. Duan, F. Komori and Th. Frauenheim
Structural and electronic properties of Ge-Si, Sn-Si, and Pb-Si dimers on Si(001) from density-functional calculations
Physical Review B, 79(23)(2009)
405.
N.H. Moreira, A.L. da Rosa and Th. Frauenheim
Covalent functionalization of ZnO surfaces: A density functional tight binding study
Applied Physics Letter, 94(19)(2009)
404.
M.X. He, R.Q. Zhang, T.A. Niehaus, Th. Frauenheim and S.T. Lee
Sensitivity of hydrogenated silicon nanodot on small polar molecules
Journal of Theoretical and Computation Chemistry, 8(2),299-316 (2009)
403.
Jan M. Knaup, Márton Vörös, Peter Deák, Adam Gali, Thomas Frauenheim and Efthimios Kaxiras
Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2
phys. stat. sol. c, 7(2),407 (2009)
402.
B. Yan, K. Tomatsu, B. Huang, A.L. Rosa, G. Zhou, B.L. Gu, W. Duan, F. Komori and Th. Frauenheim
Impurity scattering for quasi-one-dimensional state by impurity dimers on Si(001) surface: first-principles study
Phys. Rev. B, 79,235437 (2009)
401.
B. Yan, C. Yam, A.L. Rosa and Th. Frauenheim
Comment on “Valence Surface Electronic States on Ge(001)”
Phys. Rev. Lett., 103,189701 (2009)
400.
Y. Wang, R.Q. Zhang, Th. Frauenheim and T.A. Niehaus
Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires
J. Phys. Chem. C, 113,12935 (2009)
399.
N.H. Moreira, G. Dolgonos, B. Aradi, A.L. Rosa and Th. Frauenheim
Toward an accurate density-functional tight-binding description of zinc-containing compounds
J. Chem. Theory Comput., 5,605 (2009)
398.
D. Fang, A.L. Rosa, R.Q. Zhang and Th. Frauenheim
Band gap engineering of GaN nanowires by surface functionalizarion.
Appl. Phys. Lett., 94,073116 (2009)
397.
H. Xu, W. Fan, A.L. Rosa, R.Q. Zhang and Th. Frauenheim
Hydrogen and oxygen adsorption on ZnO nanowires: A first-principles study
Phys. Rev. B, 79,073402 (2009)
396.
N.H. Moreira, A.L. Rosa and Th. Frauenheim
Covalent functionalization of ZnO surfaces: A density functional tight binding study
Appl. Phys. Lett., 94,193109 (2009)
395.
P. Deák, B. Aradi, J.M. Knaup and T. Frauenheim
Hydrogen adsorption and etching on the Si-rich 3C-SiC(001) 3×2 surface: First-principles molecular dynamics calculations
Phys. Rev. B, 79,085314 (2009)
394.
J. M. Knaup, P. Deák and Th. Frauenheim
The Inefficiency of H2-passivation as a Criterion for the Origin of SiC/SiO2 Deep Interface States - a Theoretical Study
Mater. Sci. Forum, 600-603,723-726 (2009)
393.
M.X. He, R.Q. Zhang, T.A. Niehaus, Th. Frauenheim and S.T. Lee
Sensitivity of hydrogenated silicon nanodot on small polar molecules
J. Theo. & Comp. Chem., 8,299-316 (2009)

2008

Articles:

392.
H. Xu, F. Zhan, A.L. Rosa, Th. Frauenheim and R.Q. Zhang
First-principles study of the size-dependent structural and electronic properties of thick-walled ZnO nanotubes
Solid State Communications, 148(11-12),534-537 (2008)
391.
W. Fan, A.L. Rosa, Th. Frauenheim and R.Q. Zhang
Energetic and electronic properties of hydrogen passivated ZnO nanowires
Solid State Communications, 148(3-4),101-104 (2008)
390.
A. Gagliardi, G. Romano, A. Pecchia, A. Di Carlo, Th. Frauenheim and T.A. Niehaus
Electron-phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects
New Journal of Physics, 10,065020 (2008)
389.
M. Wilhelm, M. Jeske, R. Marschall, W.L. Cavalcanti, P. Toelle, C. Koehler, D. Koch, Th. Frauenheim, G. Grathwohl, J. Caro and M. Wark
New proton conducting hybrid membranes for HT-PEMFC systems based on polysiloxanes and SO3H-functionalized mesoporous Si-MCM-41 particles
Journal of Membrane Science, 316(1-2),164-175 (2008)
388.
G. Schulze, K.J. Franke, A. Gagliardi, G. Lin, C.S. Rosa, A.L. Niehaus, Th. Frauenheim, A. Di Carlo, A. Pecchia and J.I. Pascual
Resonant electron heating and molecular phonon cooling in single C60 junctions
Physical Review Letters, 100(13),136801 (2008)
387.
H. Xu, A.L. Rosa, Th. Frauenheim and R.Q. Zhang
First-principles study of the structural stability and electronic properties of ZnS nanowires
J. Phys. Chem., 112(51),20291 (2008)
386.
P. Deák, B. Aradi, Th. Frauenheim and A. Gali
Challenges for ab initio defect modeling
Mater. Sci. Eng. B, 154-155,187 (2008)
385.
S. Sanna, B. Hourahine, Th. Frauenheim and U. Gerstmann
Theoretical study of rare earth point defects in GaN
Physica Status Solidi C - Current topics in solid state physics, VOL 5, NO 6, 5(6)(2008)
384.
Q.S. Li, R.Q. Zhang, S.T. Lee, T.A. Niehaus and Th. Frauenheim
Amine-capped silicon quantum dots
Appl. Phys. Lett., 92,053107 (2008)
383.
G. Schulze, K.J. Franke, A. Gagliardi, G. Romano, C. Lin, A. Da Rosa, T.A. Niehaus, Th. Frauenheim, A. Di Carlo, A. Pecchia and J.I. Pascual
Resonant Electron Heating and Molecular Phonon Cooling in Single C60 Junctions
Phys. Rev. Lett., 100,136801 (2008)
382.
Q.S. Li, R.Q. Zhang, S.T. Lee, T.A. Niehaus and Th. Frauenheim
Optimal Surface Functionalization of Silicon Quantum Dots
J. Chem. Phys., 128,244714 (2008)
381.
X. Wang, R. Q. Zhang, S. T. Lee, Th. Frauenheim and T. A. Niehaus
Anomalous Size Dependence of the Photoluminescence in reconstructed Silicon Nanoparticles
Appl. Phys. Lett., 93,243120 (2008)
380.
W.L. Cavalcanti, R. Marschall, P. Tölle, C. Köhler, M. Wark and Th. Frauenheim
Insight into proton conduction of immobilized imidazole systems via simulations and impedance spectroscopy
Fuel Cells, 8(3-4),244-253 (2008)
379.
P. Tölle, W.L. Cavalcanti, M. Hoffmann, C. Köhler and Th. Frauenheim
Proton diffusion in immobilised imidazole systems for fuel cell application
Fuel Cells, 8(3-4),236-243 (2008)
378.
A. Pecchia, G. Romano, A. Di Carlo, A. Gagliardi and Th. Frauenheim
Joule heating in molecular tunnel junctions: application to C60
J. Comp. Electronics, (2008) accepted

Proceedings:

377.
P. Deák, B. Aradi, Th. Frauenheim and A. Gali
Challenges for ab initio defect modeling
Volume 154
December 2008
376.
P. Toelle, W.L. Cavalcanti, M. Hoffmann, C. Koehler and T. Frauenheim
Modelling of proton diffusion in immobilised imidazole systems for application in fuel cells
July 2008
375.
W.L. Cavalcanti, R. Marschall, P. Toelle, C. Koehler and T. Frauenheim
Insight into proton conduction of immobilised imidazole systems via simulations and impedance spectroscopy
July 2008

2007

Articles:

374.
H. Xu, A.L. Rosa, Th. Frauenheim, R.Q. Zhang and S.T. Lee
Density-functional theory calculations of bare and passivated triangular-shaped ZnO nanowires
Applied Physics Letter, 91(3)(2007)
373.
H. Xu, R. Q. Zhang, X. H. Zhang, A. L. Rosa and Th. Frauenheim
Structural and electronic properties of ZnO nanotubes from density functional calculations
Nanotechnology, 18(48),485713 (2007)
372.
W. Fan, H. Xu, A.L. Rosa, Th. Frauenheim and R.Q. Zhang
First-principles calculations of reconstructed [0001] ZnO nanowires
Phys. Rev. B, 76,073302 (2007)
371.
A. Pecchia, G. Romano, A. Gagliardi, Th. Frauenheim and A. Di Carlo
Heat dissipation and non-equilibrium phonon distributions in molecular devices
J. Comp. Electronics, 6(1-3),335 (2007)
370.
M. Wilhelm, M. Jeske, R. Marschall, W.L. Cavalcanti, P. Tölle, C. Köhler, D. Koch, Th. Frauenheim, G. Grathwohl, J. Caro and M. Wark
New proton conducting hybrid membranes for HT-PEMFC systems based on polysiloxanes and SO3H-functionalized mesoporous Si-MCM-41 particles
J. Mem. Sci., 316(1-2),164-175 (2007)
369.
A. Pecchia, L. Salamandra, L. Latessa, B. Aradi, T. Frauenheim and A. Di Carlo
Atomistic Modeling of Gate-All-Around Si-Nanowire Field-Effect Transistors
IEEE Transactions on Electron Devices, 54,3159 (2007)
368.
J.M. Knaup, C. Köhler, M. Hoffmann, P.H. König and Th. Frauenheim
Ab initio simulation of interface reactions as a foundation of understanding polymorphism
Eur. Phys. J. Special Topics, 149,127 (2007)
367.
P. Deák, T. Hornos, Ch. Thill, J.M. Knaup, A. Gali and Th. Frauenheim
The Mechanism of Interface State Passivation by NO
Mater. Sci. Forum, 556-557,541-544 (2007)
366.
P. Deák, Th. Frauenheim and A. Gali
Limits of the scaled shift correction to levels of interstitial defects in semiconductors
Phys. Rev. B, 75,153204 (2007)
365.
Q.S. Li, R.Q. Zhang, T.A. Niehaus, Th. Frauenheim and S.T. Lee
Theoretical studies on optical and electronic properties of propionic-acid-terminated silicon quantum dots
J. Chem. Theo. Comp., 3,1518 (2007)
364.
P. Deák, J.M. Knaup, T. Hornos, C. Thill, A. Gali and Th. Frauenheim
The mechanism of defect creation and passivation at the SiC/SiO2 interface
J. Phys. D: Appl. Phys., 40,6242 (2007)
363.
R. Rurali, B. Aradi, Th. Frauenheim and A. Gali
Accurate single-particle determination of band gap in silicon nanowires
Phys. Rev. B, 76,113303 (2007)
362.
C. Feng, R.Q. Zhang, S.L. Dong, T.A. Niehaus and Th. Frauenheim
Signatures in vibrational spectra of ice nanotubes revealed by a density functional tight binding method
J. Phys. Chem. C, 111,14131 (2007)
361.
X. Wang, R.Q. Zhang, T.A. Niehaus, Th. Frauenheim and S.T. Lee
Hydrogenated silicon nanoparticles relaxed in excited states
J. Phys. Chem. C, 111,12588 (2007)
360.
Q.S. Li, R.Q. Zhang, T.A. Niehaus, Th. Frauenheim and S.T. Lee
Stabilizing excited-state silicon nanoparticles by surface oxidation
Appl. Phys. Lett., 91,043106 (2007)
359.
F. Wang, C.Y. Yam, G.H. Chen, X.J. Wang, K. Fan, T.A. Niehaus and Th. Frauenheim
Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
Phys. Rev. B, 76,045114 (2007)
358.
H.A. Witek, C. Köhler, Th. Frauenheim, K. Morokuma and M. Elstner
Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies
J. Phys. Chem. A, 111,5712 (2007)
357.
C. Köhler, Th. Frauenheim, B Hourahine, G. Seifert and M. Sternberg
Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method
J. Phys. Chem. A, 111,5622 (2007)
356.
C.S. Lin, R.Q. Zhang, T.A. Niehaus and Th. Frauenheim
Geometric and electronic structures of carbon nanotubes adsorbed with flavin adenine dinucleotide: A theoretical study.
J. Phys. Chem. C, 111,4069 (2007)
355.
X. Wang, R.Q. Zhang, S.T. Lee, T.A. Niehaus and Th. Frauenheim
Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles
Appl. Phys. Lett., 90,123116 (2007)
354.
J.R. Reimers, G.C. Solomon, A. Gagliardi, A. Bilic, N.S. Hush, Th. Frauenheim, A. Di Carlo and A. Pecchia
The Green’s Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction
Journal of Physical Chemistry A, 111,5692-5702 (2007)
353.
A. Gagliardi, G.C. Solomon, A. Pecchia, Th. Frauenheim, A. Di Carlo, N.S. Hush and J.R; Reimers
A Priori Method for Propensity Rules for Inelastic Electron Tunneling Spectroscopy of Single-Molecule Conduction
Physical Review B, 75,174306 (2007)
352.
B. Hourahine, S. Sanna, B. Aradi, C. Köhler, T.A. Niehaus and Th. Frauenheim
Self-Interaction and Strong Correlation in DFTB
J. Phys. Chem. A, 111,5671 (2007)
351.
B. Aradi, L.E. Ramos, P. Deák, T. Köhler, F. Bechstedt, R.Q. Zhang and T. Frauenheim
Theoretical study of the chemical gap tuning in silicon nanowires
Phys. Rev. B., 76,035305 (2007)
350.
B. Aradi, B. Hourahine and T. Frauenheim
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
J. Phys. Chem. A, 111,5678 (2007)
349.
J.M. Knaup, B. Hourahine and Th. Frauenheim
Initial Steps Towards Automating the Fitting of DFTB EREP
J. Phys. Chem A, 111,5637 (2007)
348.
C. Köhler and Th. Frauenheim
Magnetic Moment of Iron Clusters with 109, 110, 111 and 147 Atoms
J. Computational and Theorectical Nanoscience, 4,1-6 (2007)
347.
D. Heringer, T.A. Niehaus, M. Wanko and Th. Frauenheim
Analytical excited state forces for the time-dependent density-functional tight-binding method
J. Comp. Chem., 28,2589-2601 (2007)
346.
M. Nolan, S. O'Callaghan, G. Fagas, J.C. Greer and Th. Frauenheim
Silicon Nanowire Band Gap Modification
Nanoletters, 7(1),34-38 (2007)
345.
X. Wang, R.Q. Zhang, T.A. Niehaus and Th. Frauenheim
Excited state properties of allylamine-capped silicon quantum dots
J. Phys. Chem. C, 111,2394 (2007)
344.
A. Gagliardi, A. Pecchia, T.A. Niehaus, T. Frauenheim and A. Di Carlo
Quasiparticle correction for electronic transport in molecular wires
J. Computational Electronics, 6,345-348 (2007)

2006

Articles:

343.
A. Gagliardi, G. C. Solomon, A. Pecchia, A. Di Carlo, Th. Frauenheim, J. R. Reimers and N. S. Hush
Simulations of Inelastic Tunnelling in Molecular Bridges
J. Comp. Electronics, 110,183-186 (2006)
342.
K. A. Jackson, M. Horoi, I. Chaudhuri, Th. Frauenheim and A. A. Shvartsburg
Statistical evaluation of the big bang search algorithm
Comp. Mat. Sci., 35,232 (2006)
341.
M. Wanko, M. Hoffmann, Th. Frauenheim and M. Elstner
Computational Photochemistry of Retinal Proteins
J. Comput. Aided Mol. Des., 20(7-8),511-518 (2006)
340.
C. S. Lin, R. Q. Zhang, C. S. Lee, T. A. Niehaus and Th. Frauenheim
Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl) benzene interacting with 2,2',2''-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method.
J. Phys. Chem. B, 110,20847 (2006)
339.
D. Riccardi, P. König, X. Prat-Resina, H. Yu, M. Elstner, Th. Frauenheim and C. Qiang
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis
J. Am. Chem. Soc., 128(50),16303 (2006)
338.
C. Thill, J. M. Knaup, P. Deák, Th. Frauenheim and W. J. Choyke
Where would the electronic states of a small graphite-like carbon island contribute to the SiC/SiO2 interface state density distribution?
Materials Science Forum, 527-529,1019 (2006)
337.
P. Deák, A. Buruzs, A. Gali, Th. Frauenheim and W. J. Choyke
Silicon Carbide: a playground for 1D-modulation electronics
Materials Science Forum, 527-529,355 (2006)
336.
P. Deák, A. Buruzs, A. Gali and Th. Frauenheim
Strain-Free Polarization Superlattice in Silicon Carbide: A Theoretical Investigation
Phys. Rev. Lett., 96,236803 (2006)
335.
G. C. Solomon, A. Gagliardi, A. Pecchia, Th. Frauenheim, A. Di Carlo, J. R. Reimers and N. S. Hush
The Symmetry of Single Molecule Conduction
Journal of Chemical Physics, 125,184702 (2006)
334.
G. C. Solomon, A. Gagliardi, A. Pecchia, Th. Frauenheim, A. Di Carlo, J. R. Reimers and N. S. Hush
Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements
Nano Letters, 6,2431 (2006)
333.
S. Yoo, N. Shao, C. Köhler, T. Frauenheim and X. C. Zeng
Structures and relative stability of medium-sized silicon clusters. V. Low-lying endohedral fullerenelike clusters Si31-Si40 and Si45
J. Chem. Phys., 124,164311 (2006)
332.
G. C. Solomon, A. Gagliardi, A. Pecchia, Th. Frauenheim, A. DiCarlo, J. R. Reimers and N. S. Hush
Understanding the Inelastic Electron-Tunneling Spectra of Alkanedithiols on Gold
Journal of Chemical Physics, 124,094704 (2006)
331.
M. L. Yang, K. A. Jackson, C. Köhler, T. Frauenheim and J. Jellinek
Structure and shape variations in intermediate-size copper clusters
J. Chem. Phys., 124,024308 (2006)
330.
P. Koskinen, H. Hakkinen, G. Seifert, S. Sanna, T. Frauenheim and M. Moseler
Density-functional based tight-binding study of small gold clusters
New J. Phys., 8,9 (2006)
329.
J. Bai, L. F. Cui, J. L. Wang, S. H. Yoo, X. Li, J. Jellinek, C. Köhler, T. Frauenheim, L. S. Wang and X. C. Zeng
Structural evolution of anionic silicon clusters Si-N (20 ≤ n ≤ 45)
J. Phys. Chem. A, 110,908 (2006)
328.
B. Hourahine, S. Sanna, B. Aradi, C. Köhler and T. Frauenheim
A theoretical study of erbium in GaN
physica B-Cond. Mat., 376,512 (2006)
327.
M. Hoffmann, M. Wanko, P. Strodel, Th. Frauenheim, W. Thiel, E. Taijkhorshid, K. Schulten and M. Elstner
Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II
J. Am. Chem. Soc., 128,10808-10818 (2006)
326.
P. König, N. Ghosh, M. Hoffmann, M. Elstner, E. Tajkhorshid, Th. Frauenheim and Q. Cui
Towards theoretical analysis of long-range proton transfer kinetics in biomolecular pumps
J. Phys. Chem. A, 110,548 (2006)
325.
C. Köhler, G. Seifert and T. Frauenheim
Magnetism and the potential energy hypersurfaces of Fe53 to Fe57
Comp. Mat. Sci., 35,297 (2006)
324.
C. Köhler and T. Frauenheim
Molecular dynamics simulations of CFx (x=2,3) molecules at Si3N4 and SiO2 surfaces
Surf. Sci., 600,453 (2006)

Books:

323.
A. Pecchia, L. Latessa, A. Gagliardi, Th. Frauenheim and A. Di Carlo
The gDFTB Tool for Molecular Electronics in Molecular and Nano Electronics: Analysis, Design and Simulation
In J. Seminario, editor, Volume 17
Publisher: Elsevier,
2006

2005

Articles:

322.
A. Pecchia, A. Di Carlo, A. Gagliardi, T. A. Niehaus and Th. Frauenheim
Atomistic Simulation of the Electronic Transport in Organic Nanostructures: Electron-Phonon and Electron-Electron Interactions
J. Comp. Electronics, 4(1-2),79 (2005)
321.
T. A. Niehaus, D. Heringer, B. Torralva and Th. Frauenheim
Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics
Eur. Phys. J. D, 35,467 (2005)
320.
P. Deák, A. Gali, A. Solyom, A. Buruzs and Th. Frauenheim
Electronic structure of boron interstitial clusters in silicon
J. Phys.: Cond. Matter, 17,S2141 (2005)
319.
R. Q. Zhang, Y. Lifshitz, D. D. Ma, Y. L. Zhao, Th. Frauenheim, S. T. Lee and S. Y. Tong
Structures and Energetics of Hydrogen-Terminated Silicon Nanowire Surfaces
J. Chem. Phys., 123,144703 (2005)
318.
K. A. Jackson, M. Yang, I. Chaudhuri and Th. Frauenheim
Shape, polarizability and metallicity in silicon clusters
Phys. Rev. A, 71,033205 (2005)
317.
J. M. Knaup, P. Deák, T. Frauenheim, A. Gali, Z. Hajnal and J. W. Choyke
The mechanism of dry oxidation of 4H-SiC
Phys. Rev. B, 71,235321 (2005)
316.
C. Köhler, G. Seifert and T. Frauenheim
Density-Functional based calculations for Fe(n), (n≤32)
Chem. Phys., 309,23 (2005)
315.
P. König, M. Hoffmann, Th. Frauenheim and Q. Cui
A critical evaluation of different QM/MM frontier treatments using SCC-DFTB as the QM method
J. Phys. Chem. B, 109,9082 (2005)
314.
Th. Krüger, M. Amkreutz, P. Schiffels, B. Schneider, O. D. Hennemann and Th. Frauenheim
Theoretical study of the interaction between selected adhesives and oxide surfaces
J. Phys. Chem. B, 109,5060 (2005)
313.
Th. Krüger, M. Elstner, P. Schiffels and Th. Frauenheim
Validation of the DFTB method for the calculation of reaction energies and other data
J. Chem. Phys., 122,114110 (2005)
312.
C. S. Lin, R. Q. Zhang, S. T. Lee, M. Elstner, T. Frauenheim and L. J. Wan
Simulation of water cluster assembly on a graphite surface
J. Phys. Chem. B, 109,14183 (2005)
311.
T. A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo and Th. Frauenheim
Quasiparticle energies for large molecules: a tight-binding GW approach
Phys. Rev. A, 71,022508 (2005)
310.
J. M. Knaup, P. Deák, T. Frauenheim, A. Gali, Z. Hajnal and W. C. Choyke
Defects in SiO2 as the possible origin of near interface traps in the SiC/SiO2 system -- A systematic theoretical study
Phys. Rev. B, 72,115323 (2005)
309.
J. M. Knaup, P. Deák, A. Gali, Z. Hajnal, T. Frauenheim and C. W. Choyke
The search for near interface oxide traps - First-principles calculations on intrinsic SiO2 defects
Materials Science Forum, 483--485,569 (2005)
308.
N. Fujita, R. Jones, J. P. Goss, P. R. Briddon, T. Frauenheim and S. Oberg
Theoretical investigations of the diffusion of Nitrogen-pair defects in Silicon
Sol. Stat. Phen., 108,407 (2005)
307.
N. Fujita, R. Jones, J. P. Goss, P. R. Briddon, T. Frauenheim and S. Oberg
Diffusion of nitrogen in silicon
Appl. Phys. Lett., 87,021902 (2005)
306.
S. Petit, R. Jones, M. J. Shaw, P. R. Briddon, B. Hourahine and Th. Frauenheim
Electronic behavior of rare-earth dopants in AlN: A density-functional study
Phys. Rev. B, 72,073205 (2005)
305.
E. Rauls, U. Gerstmann and Th. Frauenheim
Influence of the growth-surface on the incorporation of phosphorus in SiC
Appl. Surf. Sci., 243,345 (2005)
304.
P. Klein, B. Gottwald, T. Frauenheim, C. Köhler and A. Gemmler
Residual stresses modelled by MD simulation applied to PVD DC sputter deposition
Surface & Coatings Technology, 200,1600 (2005)
303.
S. I. Simdyankin, T. A. Niehaus, G. Natarajan, Th. Frauenheim and S. R. Elliott
A new type of charged defects in amorphous chalcogenids
Phys. Rev. Lett., 94,086401 (2005)
302.
S. I. Simdyankin, M. Elstner, T. A. Niehaus, T. Frauenheim and S. R. Elliott
Influence of copper on the electronic properties of amorphous chalcogenides
Phys. Rev. B, 72,020202 (2005)
301.
T. E. M. Staab, R. M. Nieminen, M. Luysberg and Th. Frauenheim
Agglomeration of As antisites in As-rich LT-GaAs: Nucleation without a critical nucleus size ?
Phys. Rev. Lett., 95,125502 (2005)
300.
A. Svizhenko, M. Mehrez, M. P. Anantram, M. Elstner and Th. Frauenheim
Analysis of band-gap formation in squashed armchair carbon nanotubes
Phys. Rev. B, 71,155421 (2005)
299.
M. Wanko, M. Hoffmann, P. Strodel, A. Koslowski, W. Thiel, F. Neese, Th. Frauenheim and M. Elstner
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges
J. Phys. Chem. B, 109,3606-3615 (2005)
298.
Y. Yao, M. Y. Liao, T. Köhler, Th. Frauenheim, R. Q. Zhang, Z. G. Wang, Y. Lifshitz and S. T. Lee
Diamond nucleation by energetic pure carbon bombardment
Phys. Rev. B, 72,035402 (2005)

2004

Articles:

297.
M. Wanko, M. Garavelli, F. Bernardi, T. A. Niehaus, T. Frauenheim and M. Elstner
A global investigation of excited state surfaces within time-dependent density-functional response theory
J. Chem. Phys., 120,1674-1692 (2004)
296.
B. Szücs, Z. Hajnal, R. Scholz, S. Sanna and Th. Frauenheim
Theoretical Study of the adsorption of PTCDA monolayers on S-passivated GaAs(100)
Appl. Surf. Sci., 234,173-177 (2004)
295.
L. Walewski, P. Bake, T. Frauenheim, M. Elstner and B. Leysing
Fast and accurate QM/MD method and its application to molecular systems
Chem. Phys. Lett., 397,451 (2004)
294.
R.-H. Xie, G. W. Bryant, G. Sun, M. C. Nicklaus, D. Heringer, Th. Frauenheim, M. R. Manaa, V. H. Smith, Y. Araki and O. Ito
Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C60N1+, and C48N12: Theory and experiment
J. Chem. Phys., 120,5133 (2004)
293.
M. Sugihara, V. Buss, P. Entel, J. Hafner, N. Bondar, M. Elstner and Th. Frauenheim
Ab Initio, Tight Binding and QM/MM Calculations of the Rhodopsin Chromophore in its Binding Pocket
Phase Transitions, 77,31 (2004)
292.
A. T. Blumenau, T. Frauenheim, S. Öberg, B. Willems and G. Van Tendeloo
Dislocation structures in diamond: density-functional based modelling and high resolution electron microscopy
Defects and Diffusion Forum, 226,11 (2004)
291.
A. T. Blumenau, R. Jones, S. Öberg, P. R. Briddon and Th. Frauenheim
Density-functional based modelling of 30° partial dislocations in SiC
Mater. Sci. Forum, 457-460,453 (2004)
290.
T. Köhler, T. Frauenheim, Z. Hajnal and G. Seifert
Tubular structures of GaS
Phys. Rev. B, 69,193403 (2004)
289.
R. Mereau, D. Mathieu, M. Elstner and T. Frauenheim
Theoretical investigation of the high pressure behaviour of nitric acid
Phys. Rev. B, 69,104101 (2004)
288.
T. A. Niehaus, A. Di Carlo and Th. Frauenheim
Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects
Organic Electronics, 5,167 (2004)
287.
A. Pecchia, A. Di Carlo, A. Gagliardi, S. Sanna, R. Gutierrez and Th. Frauenheim
Incoherent electron-phonon scattering in octanethiols
Nano Lett., 4,2109 (2004)
286.
E. Rauls and T. Frauenheim
Entropy of Point Defects calculated within Periodic Boundary Conditions
Phys. Rev. B, 69,155213 (2004)
285.
K. A. Jackson, M. Horoi, I. Chaudhuri, T. Frauenheim and A. A. Shvartsburg
Unraveling the shape transformation in silicon clusters
Phys. Rev. Lett., 93,013401 (2004)
284.
I. Chaudhuri, S. Sertl, Z. Hajnal, M. Dellnitz and T. Frauenheim
Global Optimization of silicon nanoclusters
Applied Surface Science, 216,108 (2004)
283.
J.-S. Filhol, S. Petit, R. Jones, B. Hourahine, Th. Frauenheim, J. Coutinho, M. J. Shaw, P. R. Briddon and S. Öberg
Structure and electrical activity of rare-earth dopants in selected III-Vs
MRS Proceeedings, 798,Y5.3 (2004)
282.
S. I. Simdyankin, S. R. Elliott, Z. Hajnal, T. A. Niehaus and Th. Frauenheim
Simulation of the physical properties of the chalcogenide glass As2S3 using a density-functional based tight-binding method
Phys. Rev. B, 69,144202 (2004)

Books:

281.
A. Di Carlo, A. Pecchia, L. Latessa, Th. Frauenheim and G. Seifert
Introducing Molecular Electronics
In Springer, editor,
Publisher: Springer Series in Physics, Berlin
5 edition
2004

Contributions to books:

280.
S. I. Simdyankin, S. R. Elliott, T. A. Niehaus and Th. Frauenheim
Effect of Defects in Amorphous Chalcogenides on the Atomic Structure and Localization of Electronic Eigenstates
In P. Vincenzini, A. Lami and F. Zerbetto, editor, Volume A
page 149.
Publisher: Techna Group s.r.l., Fraenza, Italy
2004

Contributions to proceedings:

279.
S. Mostaghim, M. Hoffmann, P. König, Th. Frauenheim and J. Teich
Molecular Force Field Parametrization using Multi-Objective Evolutionary Algorithms
IEEE , page 212-219.
2004
278.
U. Gerstmann, A. Gali, P. Deák, H. Overhof and Th. Frauenheim
The nature of the shallow boron acceptor in SiC - localization vs. effective mass theory
In Mater. Sci. Forum, editor, Volume 457-460 , page 711.
2004

2003

Articles:

277.
S. Abdali, T. A. Niehaus, K. J. Jalkanen, X. Cao, L.A. Nafie, Th. Frauenheim, S. Suhai and H. Bohr
Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin
Phys. Chem. Chem. Phys., 5,1295 (2003)
276.
A. T. Blumenau, C. J. Fall, J. Elsner, R. Jones, M. I. Heggie and T. Frauenheim
A theoretical investigation of dislocations in cubic and hexagonal gallium nitride
phys. stat. sol. (c), 0,1684 (2003)
275.
U. Gerstmann, P. Deák, R. Rurali, B. Aradi, T. Frauenheim and H. Overhof
Charge corrections for supercell calculations of defects in semiconductors
Physica B, 340-342,190-194 (2003)
274.
U. Gerstmann, E. Rauls, T. Frauenheim and H. Overhof
Formation and annealing of nitrogen-related complexes in SiC
Phys. Rev. B, 67,205202 (2003)
273.
B. Hourahine, R. Jones, S. Öberg, P. R. Briddon and T. Frauenheim
Platinum and gold dihydrides in silicon
Physica B, 340,668 (2003)
272.
B. Hourahine, R. Jones, S. Öberg, P. R. Briddon and T. Frauenheim
Germanium-hydrogen pairs in silicon
J. Phys.: Cond. Matter, 15,S2803 (2003)
271.
M. Elstner, Th. Frauenheim and S. Suhai
An approximate DFT method for QM/MM simulations of biological structures and processes
Journal of Mol. Structure (THEOCHEM), 632,29 (2003)
270.
M. Elstner, Q. Cui, T. Kaxiras, Th. Frauenheim and M. Karplus
Parametrization of the Self-consistent charge density functional tight-binding (SCC-DFTB) for Zink: Tests and applications
J. Comput. Chem., 29,565 (2003)
269.
A. T. Blumenau, C. J. Fall, R. Jones, S. Öberg, T. Frauenheim and P. R. Briddon
Structure and motion of basal dislocations in silicon carbide
Phys. Rev. B, 68,174108 (2003)
268.
A. T. Blumenau, R. Jones and T. Frauenheim
The 60° dislocation in diamond and its dissociation
J. Phys.: Cond. Matter, 15,S2951 (2003)
267.
A. T. Blumenau, R. Jones, T. Frauenheim, B. Willems, O. I. Lebedev, G. Van Tendeloo, D. Fisher and P. M. Martineau
Dislocations in Diamond: Dissociation into partials and their glide motion
Phys. Rev. B., 68,014115 (2003)
266.
A. T. Blumenau, R. Jones, S. Öberg, P. R. Briddon and T. Frauenheim
Basal plane partial dislocations in silicon carbide
Physica B, 340-342,160 (2003)
265.
P. Deák, A. Gali, J. Knaup, Z. Hajnal, Th. Frauenheim, P. Ordejon and J. W. Choyke
Defects of the SiC/SiO2 interface. Energetics of the elementary steps of the oxidation reaction.
Physica B, 340-342,1069 (2003)
264.
R. Scholz, M. Friedrich, G. Salvan, T. Kampen, D. R. T. Zahn and T. Frauenheim
Infrared spectroscopic study of the morphology of 3, 4, 9, 10 - PTCDA films grown on H-passivated Si(111)
J. Phys. Cond. Matter, 15,52647 (2003)
263.
A. V. Shishkin, M. Elstner, Th. Frauenheim and S. Suhai
Structures of Stacked Dimers of N-Methylated Watson Crick Adenin-Tymine Base Pairs
J. Mol. Struc. (THEOCHEM), 4,537 (2003)
262.
A. Sieck, T. Frauenheim and K. A. Jackson
Shape transition of medium-sized silicon clusters
phys. stat. sol. (b), 240,537 (2003)
261.
T. E. M. Staab, R. M. Nieminen, M. Luysberg, J. Gebauer and Th. Frauenheim
Strain Relaxation in LT-GaAs by the agglomeration of As antisites
Physica B, 340-342,293 (2003)
260.
B. Szűcs, Z. Hajnal, T. Frauenheim, C. Gonzales, J. Ortega, R. Perez and F. Flores
Calcogen passivation of GaAs(100) surfaces: theoretical study
Appl. Surf. Sci., 212,861 (2003)
259.
E. Rauls, U. Gerstmann, H. Overhof and T. Frauenheim
The different behavior of nitrogen and phosphorus as n-type dopants in SiC
Physica B, 340-342,184 (2003)
258.
J. L. Lowther, M. Amkreutz, Th. Frauenheim, E. Kroke and R. Riedel
Potential ultrahard nitride materials containing silicon, carbon and nitrogen
Phys. Rev. B, 68,033201 (2003)
257.
A. Pecchia, M. Gheorge, A. Di Carlo, T. A. Niehaus, R. Scholz, T. Frauenheim and P. Lugli
Influence of the electron phonon interaction on the transport properties at the molecular state
Proc. of SPIE, 5219,109 (2003)
256.
A. Pecchia, M. Gheorge, A. Di Carlo, T. A. Niehaus, R. Scholz, T. Frauenheim and P. Lugli
The role of thermal vibrations in molecular wire conduction
Phys. Rev. B, 68,235321 (2003)
255.
E. Rauls, A. Gali, P. Deák and T. Frauenheim
Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC
Phys. Rev. B, 68,1552XX (2003)

Contributions to proceedings:

254.
U. Gerstmann, E. Rauls, Th. Frauenheim and H. Overhof
Nitrogen-vacancy complexes in SiC -- final annealing products of the silicon vacancy ?
Mat. Sci. Forum Volume 433-436 , page 481.
2003
253.
P. Deák, A. Gali, Z. Hajnal, Th. Frauenheim, N. T. Son, E. Janzin, W. J. Choyke and P. Ordejon
A cause for SiC/SiO2 interface states: the site selection of oxygen in SiC
Mat. Sci. Forum
2003
252.
T. Köhler, G. Seifert and T. Frauenheim
Silicon-Based Nanotubes
Wiley-VCH, Weinheim , page 226.
2003
251.
E. Rauls, A. Gali, P. Deák and Th. Frauenheim
Theoretical study of antisite aggregation in α-SiC
Mat. Sci. Forum Volume 433-436 , page 491.
2003

2002

Articles:

250.
C. J. Fall, R. Jones, P. R. Briddon, A. T. Blumenau, T. Frauenheim and M. I. Heggie
Influence of dislocations on electron energy-loss spectra in gallium nitride
Phys. Rev. B, 65,245304 (2002)
249.
D. Margetis, E. Kaxiras, M. Elstner, Th. Frauenheim and M. R. Manaa
Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies
J. Chem. Phys., 117,788 (2002)
248.
T. Seeger, T. Köhler, Th. Frauenheim, M. Grobert, M. Terrones, G. Seifert and M. Rühle
SiO2 Coated Carbon Nanotubes: theory and experiment
Z. Metallkunde, 93,55 (2002)
247.
T. Seeger, Th. Köhler, Th. Frauenheim, M. Rühle, M. Terrones and G. Seifert
Nanotube Composites: Novel SiO2 Coated Carbon Nanotubes
Chem. Comm., 1,34-35 (2002)
246.
T. E. M. Staab, A. Sieck, M. Haugk, M. J. Puska, Th. Frauenheim and A. S. Leipner
Stability of large vacancy clusters in silicon
Phys. Rev. B, 65,115210 (2002)
245.
M. Sugihara, V. Buss, P. Entel, M. Elstner and T. Frauenheim
11-cis-Retinal Protonated Schiff Base: Influence of the Protein Environment on the Geometry of the Rhodopsin Chromophore
Biochemistry, 41,15259-15266 (2002)
244.
P. Zapol, M. Sternberg, L. A. Curtis, Th. Frauenheim and D. M. Gruen
Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries
Phys. Rev. B, 65,045403 (2002)
243.
P. Maragakis, R. L. Barnett, E. Kaxiras, M. Elstner and T. Frauenheim
Electronic structure of overstretched DNA
Phys. Rev. B, 66,241104 (2002)
242.
M. R. Manaa, L. E. Fried, C. F. Melius, M. Elstner and Th. Frauenheim
The decomposition of HMX at extreme conditions: a molecular dynamics simulation
J. Phys. Chem. A, 106,9024-9029 (2002)
241.
C. J. Fall, R. Jones, P. R. Briddon, A. T. Blumenau, T. Frauenheim and M. I. Heggie
Theory of Electron Energy Loss Spectroscopy and its Application to Threading Edge Dislocations in GaN
Mat. Res. Soc. Symp. Proc., 693,I10.1 (2002)
240.
Th. Frauenheim, G. Seifert, M. Elstner, T. A. Niehaus, C. Köhler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. Di Carlo and S. Suhai
Atomistic simulations of complex materials: ground-state and excited-state properties
J. Phys. Cond. Matt., 14,3015 (2002)
239.
A. Gali, D. Heringer, P. Deák, Z. Hajnal, Th. Frauenheim, R. P. Devaty and W. J. Choyke
Isolated oxygen defects in 3C- and 4H-SiC -- a theoretical study
Phys. Rev. B, 12,125208 (2002)
238.
U. Gerstmann, E. Rauls, H. Overhof and T. Frauenheim
Understanding the negative vacancy in silicon without configuration interaction theory
Phys. Rev. B, 65,195201 (2002)
237.
J. P. Goss, T. A. G. Eberlein, R. Jones, N. Pinho, A. T. Blumenau, T. Frauenheim, P. R. Briddon and S. Öberg
Planar interstitial aggregates in Si
J. Phys.: Condens. Matter, 14,12843 (2002)
236.
R. Jones, C. J. Fall, A. Gutierrez-Sosa, U. Bangert, M. I. Heggie, A. T. Blumenau, T. Frauenheim and P. R. Briddon
Calculated and experimental low-loss electron energy loss spectra of dislocations in diamond and GaN
J. Phys.: Condens. Matter, 14,12793 (2002)
235.
K. Kohary, S. Kugler, Z. Hajnal, Th. Köhler, Th. Frauenheim, Sz. Kátai and P. Deák
Atomistic simulation of the bombardment process during the BEN phase of diamond CVD
Diamond and Rel. Mat., 11,513 (2002)
234.
Y. Lifshitz, Th. Köhler, Th. Frauenheim, I. Guzmann, A. Hoffman, R. Q. Zhang, X. T. Zhou and S. T. Lee
The mechanism of Diamond Nucleation from Energetic Species
Science, 297,1531 (2002)
233.
H. Zhou, E. Tajkhorshid, Th. Frauenheim, S. Suhai and M. Elstner
Applicability of SCC-DFTB method for studying the conjugated Schiff base molecules
J. Mol. Struc. (THEOCHEM), 277,91 (2002)
232.
H. Zhou, E. Tajkhorshid, T. Frauenheim, S. Suhai and M. Elstner
Performance of the AM1, PM3 and SCC-DFTB methods in the study of conjugated Schiff base molecules
Chemical Physics, 277,91 (2002)
231.
C. J. Fall, A. T. Blumenau, R. Jones, P. R. Briddon, T. Frauenheim, A. Gutierrez-Sosa, U. Bangert, A. E. Mora, J. W. Steeds and J. E. Butler
Dislocations in diamond: Electron energy-loss spectroscopy
Phys. Rev. B, 65,205206 (2002)
230.
M. Amkreutz and Th. Frauenheim
Understanding precursor-derived amorphous Si-C-N ceramics on the atomic scale
Phys. Rev. B, 65,134113 (2002)
229.
A. T. Blumenau, C. J. Fall, R. Jones, M. I. Heggie, P. R. Briddon, Th. Frauenheim and S. Öberg
Straight and kinked 90° partial dislocations in diamond and 3C-SiC
J. Phys.: Condens. Matter, 14,12741 (2002)
228.
A. T. Blumenau, M. I. Heggie, C. J. Fall, R. Jones and T. Frauenheim
Dislocations in diamond: Core structures and energies
Phys. Rev. B, 65,205205 (2002)
227.
A. Di Carlo, M. Gheorghe, P. Lugli, M. Sternberg, G. Seifert and T. Frauenheim
Theoretical tools for transport in molecular nanostructures
Physica B, 314,86-90 (2002)
226.
P. Entel, M. Sugihara, V. Buss, M. Elstner and Th. Frauenheim
11-cis-Retinal Protonated Schiff Base: The Effect of Environment and Solvant on the Chromophore of Rhodospin
Proceedings of the Second International Conference on Computational Nanoscience and Nanotechnology, ,77-80 (2002)

2001

Articles:

225.
T. A. Niehaus, S. Suhai, F. Della Sala, P. Lugli, M. Elstner, G. Seifert and Th. Frauenheim
Tight-binding approach to time-dependent density-functional response theory
Phys. Rev. B, 63,085108 (2001)
224.
B. Torralva, T. A. Niehaus, R. E. Allen, M. Elstner, Th. Frauenheim and S. Suhai
Response of C60 and Cn to ultrashort laser pulses
Phys. Rev. B, 64,153105 (2001)
223.
C. J. Fall, J. P. Goss, R. Jones, P. R. Briddon, A. T. Blumenau and T. Frauenheim
Modeling Electron Energy-Loss Spectra of Dislocations in Silicon and Diamond
Physica B, 308-310,577 (2001)
222.
S. M. Lee, K. H. An, Y. H. Lee, G. Seifert and Th. Frauenheim
Novel Mechanism of Hydrogen Storage in Carbon Nanotubes
J. Korean Phys. Soc., 38,686 (2001)
221.
S. M. Lee, K. H. An, Y. H. Lee, G. Seifert and Th. Frauenheim
A Hydrogen Storage Mechanism in Single-Walled Carbon Nanotubes
J. Am. Chem. Soc., 123,5059 (2001)
220.
G. Lehmann, P. Hess, L. C. Chen, K. H. Chen, J.-J. Wu, C. T. Wu, T. S. Wong, H.-Y. Lee, M. Amkreutz and Th. Frauenheim
Structural and elastic properties of amorphous silicon carbon nitride films
Phys. Rev. B, 64,165305 (2001)
219.
T. Lingner, U. Gerstmann, E. Rauls, S. Greulich-Weber, J.-M. Spaeth, H. Overhof and Th. Frauenheim
The structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy -- carbon antisite pair
Phys. Rev. B, 64,245212 (2001)
218.
H. Liu, M. Elstner, E. Kaxiras, Th. Frauenheim, J. Hermans and W. Yang
Quantum Mechanics Simulation of Protein Dynamics on Long Time Scale Made Possible
Proteins- Structure, Functions and Genetics, 44,484-489 (2001)
217.
T. A. Niehaus, M. Elstner, Th. Frauenheim and S. Suhai
Application of an approximate density-functional method to sulphur containing compounds
J. Mol. Struc., THEOCHEM, 541,185 (2001)
216.
C. Köhler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof and Th. Frauenheim
Approximate density-functional calculations of spin densities in large molecular systems and complex solids
Physical Chemistry Chemical Physics, 3,5109-5114 (2001)
215.
C. Köhler, Z. Hajnal, P. Deák, Th. Frauenheim and S. Suhai
Theoretical investigation of carbon defects and diffusion in α-quartz
Phys. Rev. B, 64,085333 (2001)
214.
U. Gerstmann, E. Rauls, H. Overhof and Th. Frauenheim
Do we really need configuration interaction theory to understand the negative vacancy in silicon?
Physica B, 308-310,497 (2001)
213.
Z. Hajnal, G. Vogg, J.-P. Meyer, B. Szücs, M. S. Brandt and Th. Frauenheim
Band structure and optical properties of germanium sheet polymers
Phys. Rev. B, 64,033311 (2001)
212.
T. Hasche, T. W. Cauzlet, R. Scholz, M. Hoffmann, K. Schmidt, Th. Frauenheim and K. Leo
Coherent External and Internal Phonons in Quasi-One-Dimensional Organic Molecular Crystals
Phys. Rev. Lett., 86,4060 (2001)
211.
E. Kim, C. Chen, Th. Köhler, M. Elstner and Th. Frauenheim
Tetragonal Crystalline Carbon Nitrides: Theoretical Predictions
Phys. Rev. Lett., 86,652-655 (2001)
210.
E. Kim, C. Chen, Th. Köhler, M. Elstner and Th. Frauenheim
Theoretical study of a body-centered-tetragonal phase of carbon nitride
Phys. Rev. B, 64,094107 (2001)
209.
E. Rauls, Z. Hajnal, P. Deák and Th. Frauenheim
Theoretical study on the nonpolar surfaces and their oxygen passivation in 4H- and 6H-SiC
Phys. Rev. B, 64,245323 (2001)
208.
E. Rauls, T. E. M. Staab, Z. Hajnal and T. Frauenheim
Interstitial based vacancy annealing in 4H-SiC
Physica B, 308-310,645 (2001)
207.
X. Y. Zhu, S. M. Lee, J.Y. Kim, Y. H. Lee, D.-C. Chung and Th. Frauenheim
Stability and vibrational properties of carbon impurities in crystalline silicon
Semicond. Sci. and Technol., 16,R41-R49 (2001)
206.
J. Widany, G. Daminelli, A. Di Carlo, P. Lugli, G. Jungnickel, M. Elstner and Th. Frauenheim
Electronic band structure and intermolecular interaction in substituted thiophene polymorphs
Phys. Rev. B, 63,233204 (2001)
205.
G. Seifert, Th. Frauenheim, Th. Köhler and H. Urbassek
Tubular structures of siloxenes
phys. stat. sol. (b), 225,393 (2001)
204.
G. Seifert, Th. Köhler, Z. Hajnal and Th. Frauenheim
Tubular structures of germanium
Solid. State Comm., 119,653 (2001)
203.
G. Seifert, Th. Köhler, K. H. Urbassek, E. Hernandez and Th. Frauenheim
Tubular structures of silicon
Phys. Rev. B, 63,193409 (2001)
202.
T. E. M. Staab, R. M. Nieminen, J. Gebauer, R. Krause-Rehberg, M. Luysberg, M. Haugk and Th. Frauenheim
Do Arsenic Interstitials Really Exist in As-rich GaAs ?
Phys. Rev. Lett., 87,045504 (2001)
201.
M. Sternberg, M. Kaukonen, R. Nieminen and Th. Frauenheim
Growth of (110) Diamond using pure Dicarbon
Phys. Rev. B, 63,165414 (2001)
200.
P. Alippi, L. Colombo, P. Ruggerone, A. Sieck, G. Seifert and Th. Frauenheim
Atomic-scale characterization of boron diffusion in silicon
Phys. Rev. B, 64,075207 (2001)
199.
M. Amkreutz, G. Jungnickel, G. Seifert, Th . Köhler and Th. Frauenheim
On the structural and electronic properties of fluorinated carbon allotropes
New Diamond and Frontier Carbon Technology, 11,207-220 (2001)
198.
R. Astala, M. Kaukonen, R. M. Nieminen, G. Jungnickel and Th. Frauenheim
Simulations of diamond nucleation in carbon fullerene cores
Phys. Rev. B, 63,081402 (2001)
197.
S. A. Benning, Th. Haßheider, S. Keuker-Baumann, H. Bock, F. Della Sala, Th. Frauenheim and H.-S. Kitzerow
Absorption and Luminescence Spectra of Electroluminescent Liquid Crystals with Triphenylene-, Pyrene- and Perylene-Units
J. Liquid Crystals, 28,1105-1113 (2001)
196.
A. T. Blumenau, R. Jones, S. Öberg, P. R. Briddon and Th. Frauenheim
Dislocation related photoluminescence in Silicon
Phys. Rev. Lett., 87,187404 (2001)
195.
Q. Cui, M. Elstner, E. Kaxiras, Th. Frauenheim and M. Karplus
A QM/MM-Implementation of the Self-Consistent-Charge Density-Functional Tight-Binding Method with the CHARMM Force Field
J. Phys. Chem. B, 105,569 (2001)
194.
M. Elstner, P. Hobza, Th. Frauenheim, S. Suhai and E. Kaxiras
Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment
J. Chem. Phys., 114,5149 (2001)
193.
M. Elstner, K. J. Jalkanen, M. Knapp-Mohamady, Th. Frauenheim and S. Suhai
Energetics and structure of glycine and alanine based model peptides: approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations
Chemical Physics, 263,203 (2001)

Contributions to proceedings:

192.
A. Gali, D. Heringer, P. Deák, Z. Hajnal, Th. Frauenheim and W. J. Choyke
Electrical Activity of the Isolated Oxygen Defects in SiC
Mater. Sci. Forum Volume 353-356 , page 463.
2001
191.
T. Remmele, M. Albrecht, H. P. Strunk, A. T. Blumenau, J. Elsner, M. I. Heggie, T. Frauenheim, H. P. D. Schenk and P. Gibart
Core structure of dislocations in GaN revealed by transmission electron microscopy
In IOP, editor, Volume 169 of Bristol, UK , page 323.
Publisher: Inst. Phys. Conf. Ser.,
2001
190.
G. Seifert, T. Köhler and T. Frauenheim
On the sidewall functionalization of carbon nanotubes
In AIP, editor,
2001
189.
M. Sternberg, P. Zapol, Th. Frauenheim, J. Carlisle, D. M. Gruen and L. A. Curtis
Density-functional based tight-binding study of C2 and CN deposition on (100) diamond surface
MRS Volume 675
2001
188.
G. Vogg, M. S. Brandt, L. J.-P. Meyer, M. Stutzmann, Z. Hajnal, B. Szucs and Th. Frauenheim
Polygermyne: Ge-sheet polymers with efficient near-infrared luminescence
2001
187.
Th. Frauenheim, G. Seifert, Th. Köhler, M. Elstner, S. M. Lee and Y. H. Lee
A theoretical approach to functionalization of carbon nanotubes
In Kluwer Academic Publishers, editor, NATO , page 347-356.
Publisher: NATO Adv. Study Inst. Series (ASI),
2001

2000

Articles:

186.
S. M. Lee, M. A. Belkhir, X. Y. Zhu, Y. H. Lee, Y. G. Hwang and Th. Frauenheim
Electronic structure of GaN edge dislocations
Phys. Rev. B, 61,16033 (2000)
185.
S. M. Lee, Th. Frauenheim and Y. H. Lee
Hydrogen adsorption and storage in carbon nanotubes
Synthetic Metals, 113,209 (2000)
184.
H. S. Leipner, C. G. Hübner, T. E. M. Staab, M. Haugk, A. Sieck, R. Krause-Rehberg and Th. Frauenheim
Vacancy clusters in plastically deformed semiconductors
J. Phys., Cond. Matter, 12,10071 (2000)
183.
I. Rata, A. A. Shvartsburg, M. Horoi, Th. Frauenheim and K. A. Jackson
A single parent evolution algorithm and the optimization of silicon clusters
Phys. Rev. Lett., 85,546 (2000)
182.
E. Rauls, Z. Hajnal, P. Deák and Th. Frauenheim
(10-10)- and (11-20)-Surfaces in 2H-, 4H- and 6H-SiC
Mat. Sci. Forum, 338-342,365-368 (2000)
181.
M. Kaukonen, J. Peräjoki, R. M. Nieminen, G. Jungnickel and Th. Frauenheim
Locally activated Monte Carlo method for long-time-scale simulations
Phys. Rev. B, 61(2),980-987 (2000)
180.
G. Jungnickel, Th. Frauenheim and K. Jackson
Structure and energetics of SinNm clusters: growth pathways in a heterogenous cluster system
J. Chem. Phys., 112(3),1295-1305 (2000)
179.
F. Della Sala, J. Widany and Th. Frauenheim
Comparison of simulation methods for organic molecular systems: pophyrin stacks
phys. stat. sol.(b), 217/1,565 (2000)
178.
J. Elsner, A. Blumenau, T. Frauenheim, R. Jones and M. Heggie
Structural and Electronic Properties of Line Defects in GaN
MRS Internet J. Nitride Semicond. Res., 5S1,W9.3 (2000)
177.
M. Elstner, Th. Frauenheim, E. Kaxiras, G. Seifert and S. Suhai
A self-consistent-charge density-functional tight-binding scheme for large biomolecules
phys. stat. sol.(b), 217/1,375 (2000)
176.
M. Elstner, T. Frauenheim, E. Kaxiras, G. Seifert and S. Suhai
A self-consistent charge desity-functional based tight-binding scheme for large biomolecules
phys. stat. sol. (b), 217,357 (2000)
175.
M. Elstner, K. Jalkanen, M. Knapp-Mohamady, Th. Frauenheim and S. Suhai
DFT-Studies on helix formation in N-Acetyl-(L-Alanyl)n-N-Methylamide for n=1-20
Chem. Phys., 256,15 (2000)
174.
Th. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai and R. Scholz
A self-consistent-charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology
phys. stat. sol.(b), 217/1,41 (2000)
173.
W. Han, M. Elstner, K. Jalkanen, Th. Frauenheim and S. Suhai
Hybrid SCC-DFTB/Molecular Mechanical Studies of H-Bonded Systems and of N-Acetyl-(L-Ala)n-N-Methylamide Helices in Water Solution
Int. J. Quant. Chem., 78,459 (2000)
172.
M. Haugk, J. Elsner, Th. Frauenheim, G. Seifert and M. Sternberg
Structure, energetics and electrical properties of complex III-V semiconductor systems
phys. stat. sol.(b), 217/1,473 (2000)
171.
E. Rauls, T. Lingner, Z. Hajnal, S. Greulich-Weber, T. Frauenheim and J. Spaeth
Metastability of the neutral Silicon Vacancy in 4H--SiC
phys. stat. sol. (b), 217/2,R1 (2000)
170.
G. Jungnickel, P. Sitch and Th. Frauenheim
Handbook of Ceramic Materials
,271 (2000)
169.
R. Scholz, A. Y. Kobitski, T. U. Kampen, M. Schreiber, D. Zahn, Jungnickel G., M. Elstner and Th. Frauenheim
Resonant raman spectroscopy of PTCDA epitaxial films
Phys. Rev. B, 61,13659-13669 (2000)
168.
X. Y. Zhu, S. M. Lee, Y. H. Lee and Th. Frauenheim
Adsorption and desorption of an O2 molecule on carbon nanotubes
Phys. Rev. Lett., 85,2757 (2000)
167.
R. Scholz, A. Y. Kobitski, T. H. Kampen, M. Schreiber, D. R. T. Zahn, G. Jungnickel and Th. Frauenheim
Resonant Raman Spectroscopy of organic semiconductors
phys. stat. sol. (b), 221,541 (2000)
166.
G. Seifert and Th. Frauenheim
On the Stability of Non Carbon Nanotubes
J. Korean Phys. Soc., 37,89 (2000)
165.
G. Seifert, Th. Köhler and Th. Frauenheim
Molecular wires, solenoids and capacitors by sidewall functionalization of carbon nanotubes
Appl. Phys. Lett., 77,1313 (2000)
164.
G. Seifert, H. Terrones, M. Terrones and Th. Frauenheim
Stability and electronic structure of NbS2 nanotubes
Sol. State Comm.,, 143,635 (2000)
163.
G. Seifert, H. Terrones, M. Terrones, G. Jungnickel and Th. Frauenheim
Structure and Electronic Properties of MoS2 Nanotubes
Phys. Rev. Lett., 85,146 (2000)
162.
A. A. Shvartsburg, R. R. Hudgins, R. Gutierrez, Th. Frauenheim and M. F. Jarrold
Observation of stick and handle intermediates along the fullerene road
Phys. Rev. Lett., 84,2421 (2000)
161.
A. T. Blumenau, R. Jones, S. Öberg, Th. Frauenheim and P. R. Briddon
Optical bands related to dislocations in Si
J. Phys.: Cond. Matter, 12,10123 (2000)
160.
A. T. Blumenau, J. Elsner, R. Jones, M. I. Heggie, S. Öberg, Th. Frauenheim and P. R. Briddon
Dislocations in hexagonal and cubic GaN
J. Phys.: Cond. Matter, 12,10223 (2000)

Conferences:

159.
E. Rauls, Z. Hajnal, P. Deák and T. Frauenheim
(10-10)- and (11-20)-Surfaces in 2H-, 4H- and 6H-SiC
Volume 338-342 , page 365-368.
2000

Contributions to proceedings:

158.
S. M. Lee, Th. Frauenheim, M. Elstner, Y. G. Hwang and Y. H. Lee
Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes
MRS Volume 593 , page 187-192.
2000
157.
E. Rauls, Z. Hajnal, A. Gali, P. Deák and Th. Frauenheim
Intrinsic defect complexes in α-SiC: the formation of antisite pairs
MRS Volume 353-356 , page 435-439.
2000
156.
M. Sternberg, P. Zapol, Th. Frauenheim, D. M. Gruen and L. A. Curtiss
Molecular Dynamics simulation of impurities in nanocrystalline diamond grain boundaries
Materials Research Society Volume 593 of Pittsburgh , page 483.
Publisher: MRS Symposia Proceedings,
2000
155.
G. Seifert and Th. Frauenheim
Stability of Nanotubes
In World Sci. Publ., editor, of Singapore
2000
154.
T. E. M. Staab, M. J. Puska, M. Hakala, A. Sieck, M. Haugk, Th. Frauenheim and H. S. Leipner
Irradiation Experiment Revisited -- Stability and Positron Lifetime of Large Vacancy Clusters in Silicon
Mater. Sci. Forum
2000
153.
B. Aradi, A. Gali, P. Deák, E. Rauls, Th. Frauenheim and N. T. Son
Boron centers in 4H-SiC
Mater. Sci. Forum
2000

1999

Articles:

152.
J. Elsner, Th. Frauenheim, M. Haugk, R. Gutierrez, R. Jones and M. R. Heggie
Extended Defects in GaN: A Theoretical Study
MRS Internet J. Nitride Semicond. Res., 4S1,G3.29 (1999)
151.
R. Gutierrez, M. Haugk, J. Elsner, G. Jungnickel, M. Elstner, A. Sieck, T. Frauenheim and D. Porezag
Reconstructions of the Si-terminated (100) surface in β-SiC: A theoretical study
Phys. Rev. B, 60,1771 (1999)
150.
R. Gutierrez, M. Haugk, T. Frauenheim, J. Elsner, R. Jones, M. I. Heggie, S. Öberg and P. R. Briddon
The formation of nanopipes caused by donor impurities in GaN: a theoretical study for the case of oxygen
Phil. Mag. Letters, 79,147 (1999)
149.
E. Rauls, R. Gutierrez, J. Elsner and Th. Frauenheim
Stoichiometric and Non-Stoichiometric (10-10) and (11-20) surfaces in 2H-SiC: a theoretical study
Sol. State Comm., 111,459-464 (1999)
148.
G. Seifert, H. Terrones, M. Terrones, G. Jungnickel and T. Frauenheim
On the electronic structure of WS2 nanotubes
Solid State Comm., 114,245-248 (1999)
147.
A. Shvartsburg, R. Hudgins, R. Gutierrez, G. Jungnickel, Th. Frauenheim, K. Jackson and M. Jarrold
Ball-and-Chain Dimers from Hot Fullerene Plasma
J. Phys. Chem. A, 103(27),5275-5284 (1999)
146.
T. E. M. Staab, M. Haugk, Th. Frauenheim and H. S. Leipner
Magic number vacancy aggregates in GaAs-structure and positron lifetime studies
Phys. Rev. Lett., 83,5519 (1999)
145.
T. E. M. Staab, M. Haugk, A. Sieck, Th. Frauenheim and H. S. Leipner
Magic number vacancy aggregates in Si and GaAs-structure and positron lifetime studies
Physica B, 273,501 (1999)
144.
M. Sternberg, G. Galli and Th. Frauenheim
NOON - a non-orthogonal localised orbital order-N method
Comp. Phys. Comm., 118,200-212 (1999)
143.
F. Weich, J. Widany and Th. Frauenheim
Paracyanogen-like structures in high-density amorphous carbon nitride
Carbon, 37,545 (1999)
142.
D. Porezag and Th. Frauenheim
Structural and Vibrational Properties of C60-oligomers
Carbon, 37,463 (1999)
141.
S. M. Lee, Y. H. Lee, Y. G. Hwang, J. Elsner, D. Porezag and Th. Frauenheim
Stability and Electronic Structures of GaN Nanotubes
Phys. Rev. B, 60,7788 (1999)
140.
M. Haugk, J. Elsner and Th. Frauenheim
A parallel code for a selfconsistent charge density functional based tight binding method: total energy calculations for extended systems
Comp. Mat. Science, 13,239 (1999)
139.
P. Klein, H. M. Urbassek and Th. Frauenheim
Tight-binding simulation of liquid and amorphous Si at zero pressure
Comput. Mater. Sci., 13,252 (1999)
138.
P. Klein, H. M. Urbassek and Th. Frauenheim
Tight-binding molecular-dynamics study of a-Si:H: Preparation, structure, dynamics
Phys. Rev. B, 60,5478 (1999)
137.
Th. Köhler, G. Jungnickel and Th. Frauenheim
A molecular-dynamics study of nitrogen impurities in tetrahedral amorphous carbon
Phys. Rev. B, 60,10864 (1999)
136.
C. D. Latham, M. Haugk, R. Jones, Th. Frauenheim and P. R. Briddon
Density-functional calculations of carbon diffusion in GaAs
Phys. Rev. B, 60,15117-15122 (1999)
135.
C. D. Latham, R. Jones, M. Haugk, Th. Frauenheim and P. R. Briddon
Mechanism of dicarbon defect formation in AlAs and GaAs
Physica B, 273-274,784-787 (1999)
134.
S. M. Lee, Y. H. Lee, Y. G. Hwang, J. Elsner, D. Porezag and Th. Frauenheim
GaN Nanotubes
MRS Internet J. Nitride. Semicond. Res., 4S1,G6.3 (1999)

Contributions to proceedings:

133.
M. Elstner, D. Porezag, Th. Frauenheim, S. Suhai and G. Seifert
Selfconsistent-charge density-functional tight-binding method for simulations of biological molecules
Mat. Res. Soc. Symp. Proc. Volume 538 , page 243.
1999
132.
M. Elstner, D. Porezag, G. Seifert, Th. Frauenheim and S. Suhai
Selfconsistent-charge density-functional tight-binding method for simulations of biological molecules
MRS , page 541-546.
1999

1998

Articles:

131.
K. J. Boyd, D. Marton, J. W. Rabalais, S. Uhlmann and Th. Frauenheim
Semiquantitative subplantation model for low-energy ion interactions with surfaces: noble gas ion surface interactions
Vac. Sci. & Technol., 16,444 (1998)
130.
J. Elsner, R. Gutierrez, B. Hourahine, R. Jones, M. Haugk and Th. Frauenheim
A theoretical study of O chemisorption on GaN (0001)/(000-1) surfaces
Solid State Comm., 108,953 (1998)
129.
J. Elsner, M. Haugk, G. Jungnickel and Th. Frauenheim
Theory of Ga, N, and H Terminated (0001) & (000-1) Surfaces
Solid State Comm., 106,739 (1998)
128.
J. Elsner, R. Jones, M. Haugk, R. Gutierrez, Th. Frauenheim, M. I. Heggie, S. Öberg and P. R. Briddon
Effect of oxygen on the growth of (10-10) GaN surfaces: the formation of nanopipes
Appl. Phys. Lett., 73,3530 (1998)
127.
J. Elsner, R. Jones, M. I. Heggie, P. K. Sitch, M. Haugk, Th. Frauenheim and S. Öberg
Deep acceptors trapped at threading edge dislocations in GaN
Phys. Rev. B, 58,12571 (1998)
126.
J. Elsner, M. Kaukonen, M. I. Heggie, M. Haugk and Th. Frauenheim
Domain boundaries on (11-20) planes in GaN: a theoretical study
Phys. Rev. B, 58,15347 (1998)
125.
M. Kaukonen, R. M. Nieminen, P. Sitch, G. Jungnickel, D. Porezag, Th. Frauenheim and S. Poykko
Effect of N and B doping on the growth of CVD diamond (100)2x1:H
Phys. Rev. B, 57,9965 (1998)
124.
M. Krause, L. Dunsch, G. Seifert, P. Fowler, A. Gromov, W. Krätschmer, R. Gutierez, D. Porezag and Th. Frauenheim
Vibrational signatures of fullerene oxides
J. Chem. Soc., Faraday Trans., 94,2287 (1998)
123.
P. Sitch, G. Jungnickel, Th. Köhler, Th. Frauenheim and D. Porezag
P- and N-Type Doping in Carbon Modifications
J. Non-Cryst. Solids, (1998)
122.
P. Sitch, G. Jungnickel, M. Kaukonen, D. Porezag, Th. Frauenheim, M. R. Pederson and K. Jackson
A Study of Substitutional Nitrogen Impurities in Chemical Vapor Deposited Diamond
J. Appl. Phys., 83,4642 (1998)
121.
S. Uhlmann, Th. Frauenheim and S. Lifshitz
Molecular-dynamic study of the fundamental processes involved in subplantation of diamond-like carbon
Phys. Rev. Lett., 81,641 (1998)
120.
J. Widany, W. S. Verwoerd and Th. Frauenheim
Density based tight-binding calculations on zinc-blende type BC2N-crystals
Diamond and rel. Materials, 7,1633 (1998)
119.
G. Jungnickel, P. Sitch, Th. Frauenheim, B. R. Eggen, M. I. Heggie, C. D. Latham and C. S. G. Cousin
Likely nitrogen doping in novel purely sp2-bonded forms of carbon
Phys. Rev. B Rapid Commun., 57,R661 (1998)
118.
K. A. Jackson, G. Jungnickel and Th. Frauenheim
Cage-Forming Tendencies in SinNm Clusters
Chem. Phys. Lett., 292,235 (1998)
117.
M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai and G. Seifert
Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties
Phys. Rev. B, 58,7260 (1998)
116.
Th. Frauenheim, G. Jungnickel, P. Sitch, M. Kaukonen, F. Weich, J. Widany and D. Porezag
A molecular dynamics study of N-incorporation into carbon systems: doping, diamond growth and nitride formation
Diamond and Rel. Materials, 7,348 (1998)
115.
Z. Hajnal, P. Deák, Th. Köhler, R. Kaschner and Th. Frauenheim
Theoretical Study of the luminescent substochiometric silicon oxides SiOx
Sol. State Comm., 108,93 (1998)
114.
M. Haugk, J. Elsner, M. Sternberg and Th. Frauenheim
Structural models for the √19x√19 reconstruction of the GaAs (-1-1-1) surface and their relative stabilities
J. Phys.: Condens. Matter, 10,4523 (1998)

Contributions to proceedings:

113.
P. Deák, A. Gali, J. Miro, R. Gutierrez, A. Sieck and Th. Frauenheim
Theoretical Studies on defects in SiC
In Switzerland Trans Tech, editor, , page 279-282.
1998
112.
J. Elsner, M. Haugk, R. Gutierrez and Th. Frauenheim
Theory of Ga, N and H terminated GaN (0001)/(000-1) surfaces
MRS Volume 482 , page 935.
1998
111.
M. Elstner, D. Porezag, G. Jungnickel, Th. Frauenheim, S. Suhai and G. Seifert
A Selfconsistent Charge Density-Functional Tight-Binding Approach
MRS Volume 491 , page 131.
1998
110.
Th. Frauenheim, G. Jungnickel, Th. Köhler, P. K. Sitch and P. Blaudeck
Correlations Between Microstructure and Electronic Properties of Amorphous Carbon Based Materials
In Singapore World Sci. Publ. Co. Pte. Ltd., editor,
1998
109.
Th. Frauenheim, D. Porezag, M. Elstner, G. Jungnickel, J. Elsner, M. Haugk and A. Sieck
An Ab Initio Two-Center Tight-Binding Approach to Simulations of Complex Materials Properties
MRS Volume 491 , page 91.
1998

1997

Articles:

108.
M. Chhowalla, G. A. J. Amaratunga, Y. Yin, D. R. McKenzie and Th. Frauenheim
Boronated tetrahedral amorphous carbon Ha-C:B
Diam. and Rel. Mat., 6,207 (1997)
107.
J. Elsner, R. Jones, P. K. Sitch, Th. Frauenheim, M. I. Heggie, S. Oberg and P. R. Briddon
Structural and electrical properties of threading dislocations in GaN
Mat. Sci. Forum, 258,1203 (1997)
106.
J. Elsner, R. Jones, P. Sitch, D. Porezag, M. Elstner, Th. Frauenheim and M. I. Heggie
Theory of threading edge and screw dislocations in GaN
Phys. Rev. Lett., 79,3672 (1997)
105.
Th. Frauenheim, M. Sternberg, W. Zimmermann-Edling and H.-G. Busmann
STM images from diamond surfaces: Steps towards comparisions of experiment and theory
Surface Science, 370,232 (1997)
104.
M. Haugk, J. Elsner and Th. Frauenheim
A density-functional based tight-binding approach to GaAs surface reconstructions
J. Phys.: Condensed Matter, 9,7305 (1997)
103.
J. Widany, M. Sternberg and Th. Frauenheim
Bonding of hydrogen in crystalline boron nitride
Solid State Comm., 102,451 (1997)
102.
F. Weich, J. Widany and Th. Frauenheim
Paracyanogen bonding in amorphous carbon nitrides
Phys. Rev. Lett., 78,3326 (1997)
101.
K. Jackson, M. R. Pederson, D. Porezag, Z. Hajnal and Th. Frauenheim
Density-functional based predictions of Raman and IR spectra for small Si clusters
Phys. Rev. B, 55,2549 (1997)
100.
R. Kaschner, Th. Frauenheim, Th. Köhler and G. Seifert
A density-functional-based tight binding-scheme for the study of silicon-oxygen compounds
Journal of Comp.-Aided Material Design, 4,53 (1997)
99.
D. Porezag, G. Jungnickel, Th. Frauenheim, G. Seifert, A. Ayuela and M. R. Pederson
Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers
Applied Physics A, 64,321 (1997)
98.
G. Seifert, P. W. Fowler, D. Mitchel, D. Porezag and Th. Frauenheim
Boron-nitrogen analogues of the fullerenes: electronic and structural properties
Chem. Phys. Lett., 268,352 (1997)
97.
A. Sieck, D. Porezag, Th. Frauenheim, M. R. Pederson and K. A. Jackson
Structure and vibrational spectra of low-energy silicon clusters
Phys. Rev. A, 56,4890 (1997)
96.
M. Sternberg, W. Lambrecht and Th. Frauenheim
Molecular dynamics study of diamond/silicon (001) interfaces with and without graphitic interface layers
Phys. Rev. B, 56,1568 (1997)
95.
S. Uhlmann, Th. Frauenheim, K. J. Boyd, D. Marton and J. W. Rabalais
Elementary processes during low-energy self-bombardment of Si(100) 2x2 -- a molecular-dynamics study
Radiation Effects and Defects in Solids, 141,185-198 (1997)

Books:

94.
P. Sitch, G. Jungnickel, Th. Köhler, Th. Frauenheim and D. Porezag
Proc. of Int. Conf. of Amorphous and Microcryst. Semiconductors, ICAM'97 Budapest
In unknown publisher, editor,
1997

Contributions to proceedings:

93.
P. Deák, A. Gali, J. Miro, R. Gutierrez, A. Sieck and Th. Frauenheim
Theoretical studies on defects in SiC
Mater. Sci. Forum , page 258-263, 739-744.
1997
92.
Th. Frauenheim, G. Jungnickel, D. Porezag, M. Sternberg and Th. Köhler
Atomistic simulations of carbon systems using a density-functional based molecular-dynamics method
1997
91.
M. Krause, L. Dunsch, G. Seifert, A. Gromov, W. Krätscher, R. Gutierrez, D. Porezag and Th. Frauenheim
Raman and Infrared signatures of C120O, experiments and theoretical predictions
In Singapore World Sci. Publ., editor,
1997

1996

Articles:

90.
G. Jungnickel, D. Porezag, Th. Frauenheim, M. I. Heggie, W. R. L. Lambrecht, B. Segall and J. C. Angus
Graphitization effects on diamond surfaces and the graphite diamond interface
Phys. stat. sol., 154,109 (1996)
89.
J. Widany, Th. Frauenheim, Th. Köhler, M. Sternberg, D. Porezag, G. Jungnickel and G. Seifert
Density-functional based construction of nonorthogonal tight-binding potentials for boron nitride (B,N,BN,BH,NH)
Phys. Rev. B, 53,4443 (1996)
88.
J. Widany, Th. Frauenheim and W. R. L. Lambrecht
Stability investigation of the hexagonal--cubic boron nitride prism interface
Journal of Material Chemistry, 6,899 (1996)
87.
J. Widany, F. Weich and Th. Frauenheim
Dynamic properties and structure formation in Boron and Carbon Nitrids
Diamond and Related Materials, 5,1031 (1996)
86.
S. Uhlmann and Th. Frauenheim
Structure formation in low-energy methyl radical collisions onto diamond (100): an MD study
Diamond and Related Materials, 5,169 (1996)
85.
P. Sitch, Th. Köhler, G. Jungnickel, D. Porezag and Th. Frauenheim
A theoretical study of boron and nitrogen doping in tetrahedral amorphous carbon
Sol. State Comm., 100,549 (1996)
84.
Th. Köhler, M. Sternberg, D. Porezag and Th. Frauenheim
Surface properties of diamond (111): 1x1, 2x1 and 2x2 reconstructions
Phys. stat. sol. A, 154,69 (1996)
83.
M. R. Pederson, K. Jackson, D. Porezag, Z. Hajnal and Th. Frauenheim
Vibrational signatures for low-energy intermediate size Si clusters
Phys. Rev. B, 54,2863 (1996)
82.
J. Schäfer, J. Ristein, L. Ley, U. Stephan and Th. Frauenheim
Investigation of ta-C, ta-C:H and a-C:H by X-ray Excited Photoelectron Spectroscopy and Molecular Dynamics Calculations
Journ. of Non-Cryst. Solids, 198-200,641 (1996)
81.
J. Schäfer, J. Ristein, L. Ley, U. Stephan, Th. Frauenheim, V. S. Veerasamy, G. A. J. Amaratunga, M. Weiler and H. Ehrhardt
Photoemission Study of Amorphous Carbon Modifications and Comparison with Calculated Densities of States
Phys. Rev. B, 53,7762 (1996)
80.
G. Seifert, D. Porezag and Th. Frauenheim
Calculations of the electronic structure, structure and dynamics of molecules, clusters and solids with a simplified LCAO-DFT-LDA method
Int. J. Quantum Chemistry, 58,185 (1996)
79.
P. Sitch and Th. Frauenheim
A density-functional tight-binding approach for modelling Ge and GeH structures
J. Phys. C, 8,6873 (1996)
78.
G. Jungnickel, Th. Köhler, M. Haase, Th. Frauenheim, U. Stephan and P. Blaudeck
Structure and chemical bonding in amorphous diamond
Diamond and Related Materials, 5,175 (1996)
77.
Th. Frauenheim, Th. Köhler, M. Sternberg, D. Porezag and M. R. Pederson
Vibrational and electronic signatures of diamond surfaces
Thin Solid Films, 272,314 (1996)
76.
R. Gutierrez and Th. Frauenheim
Stability and Reconstruction of β-SiC (100) surfaces
MRS Symp. Proc., 423,427 (1996)
75.
R. Gutierrez, Th. Frauenheim, Th. Köhler and G. Seifert
Stability of silicon carbide structures: from clusters to solid surfaces
Journal of Material Chemistry, 6,1657 (1996)
74.
H. Hensel, P. Klein, H. M. Urbassek and Th. Frauenheim
Comparison of classical and tight-binding molecular-dynamics for silicon growth
Phys. Rev. B, 53,16497 (1996)
73.
J. Elsner, M. Haugk, G. Jungnickel and Th. Frauenheim
Density-functional based tight-binding approach to III-V semiconductor clusters
J. Mat. Chem., 6,1649 (1996)
72.
J. Elsner, M. Haugk and Th. Frauenheim
Reconstructions of nonpolar GaN surfaces
MRS Symp. Proc., 423,421 (1996)
71.
M. Chhowalla, Y. Yin, G. A. J. Amaratunga, D. R. McKenzie and Th. Frauenheim
Highly tetrahedral amorphous carbon films with low stress
Appl. Phys. Lett., 69,2344 (1996)
70.
G. Jungnickel, Th. Frauenheim, M. I. Heggie and C. D. Latham
On the graphitization of diamond surfaces: the importance of twins
Diamond and Related Materials, 5,102 (1996)

Books:

69.
G. Jungnickel, D. Porezag, Th. Köhler, Th. Frauenheim and M. Pederson
From icosahedral clusters to polymeric systems -- a theoretical approach
In Singapore World Sci. Publ. Co., editor,
1996
68.
M. R. Pederson, K. Jackson, D. Porezag, Z. Hajnal and Th. Frauenheim
Electronic, vibrational and geometric structure of Si20 and Si21
In Singapore World Sci. Publ. Co., editor,
1996
67.
Th. Frauenheim, D. Porezag, F. Weich and Th. Köhler
Molecular dynamic simulations of structure formation in complex materials
In Springer Verlag, editor,
1996

1995

Articles:

66.
Th. Frauenheim, G. Jungnickel, Th. Köhler and U. Stephan
Structure and electronic properties of amorphous carbon: From semimetallic to insulating behaviour
J. Non-Cryst. Solids, 182,186 (1995)
65.
Th. Frauenheim, F. Weich, Th. Köhler, S. Uhlmann, D. Porezag and G. Seifert
Density-functional based construction of transferable nonorthogonal tight-binding potentials for Si and SiH
Phys. Rev. B, 52,11492 (1995)
64.
G. Jungnickel, M. Haase, Th. Köhler, S. Deutschmann, U. Stephan, P. Blaudeck and Th. Frauenheim
Model studies of structure and chemical bonding in amorphous carbon films prepared by magnetron sputtering
J. Non-Cryst. Solids, 183,161 (1995)
63.
G. Jungnickel, D. Porezag, Th. Frauenheim, W. R. L. Lambrecht, B. Segall and J. C. Angus
Diamond (111) surface: graphitization or reconstruction?
MRS Symp. Proc., 383,349 (1995)
62.
R. Kaschner, Th. Frauenheim and G. Seifert
Investigation of crystalline quartz and molecular silicon-oxygen compounds with a simplified LCAO-LDA method
MRS Symp. Proc., (1995)
61.
Th. Köhler, Th. Frauenheim and G. Jungnickel
Stability, chemical bonding and vibrational properties of amorphous carbon at different mass density
MRS Symp. Proc., 383,437 (1995)
60.
Th. Köhler, Th. Frauenheim and G. Jungnickel
Stability, chemical bonding, and vibrational properties of amorphous carbon at different mass densities
Phys. Rev. B, 52,11837 (1995)
59.
Th. Köhler, Th. Frauenheim, D. Porezag and M. R. Pederson
Vibrational signatures of diamond surfaces
MRS Symp. Proc., 383,339 (1995)
58.
D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert and R. Kaschner
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
Phys. Rev. B, 51,12947 (1995)
57.
D. Porezag, M. R. Pederson, Th. Frauenheim and Th. Köhler
Structure, stability and vibrational properties of polymerized C60
Phys. Rev. B, 52,14963 (1995)
56.
S. Skokov, B. Winer, M. Frenklach, Th. Frauenheim and M. Sternberg
Dimer-row pattern formation in diamond (100) growth
Phys. Rev. B, 52,5426 (1995)
55.
S. Uhlmann, Th. Frauenheim and U. Stephan
Molecular dynamic subplantation study of carbon beneath the diamond (111) surface
Phys. Rev. B, 51,4541 (1995)

Contributions to proceedings:

54.
M. R. Pederson, D. V. Porezag, A. A. Quong, Th. Köhler and Th. Frauenheim
Electronic and Vibrational Spectroscopy of Fullerene-Based Materials
SPIE Volume 253D , page 14.
1995

1994

Articles:

53.
U. Stephan, Th. Frauenheim, P. Blaudeck and G. Jungnickel
π - bonding versus electronic defect generation: an examination of band gap properties in amorphous carbon
Phys. Rev. B, 49,1489 (1994)
52.
M. Weiler, R. Kleber, S. Sattel, K. Jung, H. Ehrhardt, G. Jungnickel, S. Deutschmann, U. Stephan, P. Blaudeck and Th. Frauenheim
Structure of Amorphous Hydrogenated Carbon: Experiment and Computersimulation
Diamond and Related Materials, 3,245 (1994)
51.
S. Schelz, P. Kania, Th. Frauenheim, U. Stephan and P. Oelhafen
Investigation about the incorporation of hydrogen into amorphous carbon
Journ. Vac. Sci. and Technol., (1994)
50.
C. H. Lee, W. R. L. Lambrecht, B. Segall, P. C. Kelires, Th. Frauenheim and U. Stephan
Electronic structure of dense amorphous carbon models
Phys. Rev. B, 49,11448 (1994)
49.
P. Blaudeck, Th. Frauenheim, H.-G. Busmann and T. Lill
Energy partition in C(60) diamond (111) surface collisions: a molecular dynamic investigation
Phys. Rev. B, 49,11409 (1994)
48.
Th. Frauenheim
Political changes in East Germany with lasting impact on computer simulations of carbon based materials
Computational Material Sciences, 2,19 (1994)
47.
Th. Frauenheim
Stability and reconstruction of diamond surfaces
Diamond and Related Materials, 3,966 (1994)
46.
Th. Frauenheim, G. Jungnickel, U. Stephan and P. Blaudeck
Atomic scale structure and electronic properties of highly tetrahedral hydrogenated amorphous carbon
Phys. Rev. B, 50,7940 (1994)
45.
Th. Frauenheim, U. Stephan, G. Jungnickel and P. Blaudeck
Molecular dynamic investigation of amorphous carbon: π-bonding versus electronic defect generation
Diamond and Related Materials, 3,462 (1994)
44.
G. Jungnickel, Th. Frauenheim, D. Porezag, P. Blaudeck, U. Stephan and R. J. Newport
The structural properties of hydrogenated amorphous carbon: IV. a molecular dynamic investigation, comparison with experiments
Phys. Rev. B, 50,6709 (1994)
43.
G. Jungnickel, M. Kühn, U. Stephan, P. Blaudeck and Th. Frauenheim
Structure and chemical bonding in high density amorphous carbon
Diamond and Related Materials, 3,1056 (1994)

1993

Articles:

42.
H.-G. Busmann, S. Lauer, W. Zimmermann-Edling, H.-J. Güntherodt, Th. Frauenheim, P. Blaudeck and D. Porezag
Observation of √3⋅√3 R30° diamond (111) on vapour grown polycrystalline films
Surf. Sci., 295,340 (1993)
41.
P. Blaudeck, Th. Frauenheim, G. Jungnickel and U. Stephan
Stability and Structure of Amorphous Hydrogenated Carbons: A Molecular Dynamic Investigation
Solid State Commun., 85,997 (1993)
40.
Th. Frauenheim, P. Blaudeck, U. Stephan and G. Jungnickel
Atomic Structure and physical properties of amorphous carbon and its hydrogenated analogs
Phys. Rev. B, 48,4823 (1993)
39.
Th. Frauenheim, U. Stephan, P. Blaudeck and D. Porezag
Stability, reconstruction and electronic properties of diamond (100) and (111) surfaces.
Phys. Rev. B, 48,18189 (1993)

Contributions to proceedings:

38.
Th. Frauenheim, P. Blaudeck and E. Fromm
Theoretische Simulationen von amorphen Halbleiterstrukturen
In Vieweg, editor,
1993

1992

Articles:

37.
Th. Frauenheim and P. Blaudeck
MD Structure Investigations of the Adsorption and Bonding of Hydrocarbon Molecules/Fragments on a (111) Diamond Surface
Applied Surf. Sci., 60/61,281 (1992)
36.
P. Blaudeck, Th. Frauenheim, D. Porezag, G. Seifert and E. Fromm
A Method and Results for Realistic Molecular Dynamic Simulation of Amorphous Hydrogenated Carbon Structures using a LCAO - LDA scheme
Journ. Phys. C, 4,6389 (1992)

Contributions to proceedings:

35.
T. M. Burke, D. W. Huxley, R. J. Newport, Th. Frauenheim, P. Blaudeck and Th. Köhler
The Structure of a-C/Si:H alloys using x-ray and Neutron Scattering and Computer Simulation
MRS
1992
34.
Th. Frauenheim, P. Blaudeck and D. Porezag
MD Structure Investigations of the Surface Stability and Adsorption of Hydrogen and Hydrocarbon Radicals/Molecules on the (100) Diamond Surface
MRS
1992

1991

Articles:

33.
Th. Frauenheim and P. Blaudeck
A Method and Results for real MD - Simulations of Nucleation and Chemical Bonding Formation in Semiconductor Structures
Jpn. Journ. of Appl. Phys., 65,238 (1991)
32.
K. Rohwer, P. Blaudeck, Th. Frauenheim and D. Meissner
Electrical and Optical Properties of Plasma-deposited Amorphous Hydrocarbon Films
Journ. Non-Cryst. Sol., 137/38,843 (1991)

1990

Articles:

31.
F. Jungnickel, G. Jungnickel, E. Fromm, M. Haase, P. Blaudeck, U. Stephan and Th. Frauenheim
Computer-Assisted Simulation of Real Amorphous Carbon Structures
Synthetic Metals, 41-43,2689 (1990)

1989

Articles:

30.
W. Scharff, K. Hammer and Th. Frauenheim
Deposition of Hydrogenated Amorphous Carbon Films by an ECR Microwave Plasma
phys. stat. sol. (a), 112,667 (1989)
29.
Th. Frauenheim, U. Stephan, K. Bewilogua and et al.
Electrical Transport and Electronic Properties of Amorphous Carbon Thin Films
Thin Solid Films, 182,63 (1989)
28.
W. Scharff, K. Hammer, O. Stenzel and Th. Frauenheim
Preparation of Amorphous i-C Films by Ion-assisted Methods
Thin Solid Films, 192(1989)

Books:

27.
Th. Frauenheim and et al.
Electron Conduction Mechanisms in Solids
In Verlag der Wissenschaften, editor,
1989

1985

Articles:

26.
M. Müller, Th. Frauenheim and C. Hamann
Peierls Transition and Fluctuation Conductivity in Thin Lead Phthalocyanine Films
phys. stat. sol. (a), 89,K98 (1985)

Contributions to proceedings:

25.
C. Hamann, Th. Frauenheim and M. Hietschold
On the History of Lead Phthalocyanine (PbPc) Research
1985

1984

Articles:

24.
Th. Frauenheim, C. Hamann and M. Müller
Electric Field Induced Disorder -- Order Transition in Organic Polycrystalline Films of Quasi-1d Lead Phthalocyanine
phys. stat. sol. (a), 86,735 (1984)

1983

Articles:

23.
V. L. Aksenov, Th. Frauenheim and W. Bührer
Coupled Quadrupole - Phonon Excitations: Inelastic Neutron Scattering on Van Vleck Paramagnetic PrNi5
Physica B, 120,310 (1983)
22.
V. L. Aksenov, E. A. Goremychkin and Th. Frauenheim
Line-Width of Magnetic Excitations in the Cubic Laves-Phase Compounds PrNi2
Physica B, 120,176 (1983)
21.
V. L. Aksenov, E. A. Goremychkin and Th. Frauenheim
Line Widths of Magnetic Excitations in Cubic PrAl2 and PrNi2
Fizika Metallof i Metallovedenia, 55,496 (1983)

Contributions to proceedings:

20.
V. L. Aksenov, E. A. Goremychkin and Th. Frauenheim
Crystal Electric Fields in 4f - Electron Systems
1983

1982

Articles:

19.
K. Feldmann, Th. Frauenheim and L. P. Kaun
Perspektiven und Möglichkeiten für festkörperphysikalische Untersuchungen am Dubnaer Impulsreaktor IBR2
ZfK - Preprint, (1982)
18.
A. L. Kuzemsky, V. Christoph and Th. Frauenheim
Magnetic Excitations in Heavy Rare Earths
Journ. of Magnet. / Magn. Mat., (1982)

Contributions to proceedings:

17.
A. Andreeff, Th. Frauenheim and et al.
Crystal Electric Field Effects in Rare Earth Intermetallics PrMe5
Journ. Magn. / Magn. Mat.
1982
16.
W. Matz, Th. Frauenheim and et al.
Crystal Electric Fields in PrAl2 and PrNi2
In Plenum Press, editor, 0
1982

1981

Articles:

15.
A. Anbreeff, Th. Frauenheim and et al.
phys. stat. sol. (b), 111,507 (1981)
14.
V. Christoph, A. L. Kuzemsky and Th. Frauenheim
On the Theory of Magnetic Excitations in Heavy Rare Earths
Wiss. Zeitschr. der HfV, 3,101 (1981)
13.
V. L. Aksenov, W. Sikora and Th. Frauenheim
Magnetic Structure and Lattice Deformation in UO2
Phys. Lett. A, (1981)
12.
V. L. Aksenov, Th. Frauenheim, N. M. Plakida and J. Schreiber
Magneto - Vibrational Excitations in PrAl2
J. Phys. F, 11,905 (1981)

Contributions to collections:

11.
A. Andreeff, L. P. Kaun, Th. Frauenheim, B. Lippold and W. Matz
Investigations of Crystal Electric Field Effects in Rare Earth Intermetallics by means of Inelastic Neutron Scattering
1981

1980

Articles:

10.
Th. Frauenheim and G. Röpke
Electron Correlation Influenced Magnetic Phase Transitions in f-Electron Systems
Physica B, 102,145 (1980)
9.
Th. Frauenheim and G. Röpke
Temperature induced antiferromagnetic - ferromagnetic phase transition: the s-f two-band Hubbard model
J. Phys. F, 10,637 (1980)

Contributions to proceedings:

8.
A. Andreeff, Th. Frauenheim and et al.
Crystal Field Splitting in UO2. An Intermediate Valence Compound ?
In Plenum Press, editor,
1980

1979

Articles:

7.
V. L. Aksenov, N. M. Plakida, Th. Frauenheim and J. Schreiber
Magneto-Vibration Excitations in Metallic Rare Earth Compounds
Dubna Preprint, ,P17-12962 (1979)
6.
Th. Frauenheim, W. Matz and G. Feller
Crystal Field Effects in PrAl2
Sol. State Comm., 29,805 (1979)

1978

Articles:

5.
Th. Frauenheim and J. Schreiber
Self-Consistent Random Phase Approximation for Systems with a Complicated Level Structure and Magnetic Exchange
Dubna Preprint, ,P17-11978 (1978)
4.
Th. Frauenheim and G. Röpke
Magnetic Behaviour of the s-f Two-Band Hubbard Model
phys. stat. sol. (b), 88,457 (1978)

1976

Articles:

3.
G. Röpke, Th. Frauenheim and W. Schiller
Electrical Conductivity in the Hubbard Model using the Functional Integral Technique
phys. stat. sol. (b), 74,K101 (1976)
2.
G. Röpke and Th. Frauenheim
Dubna-preprint p17-9487
(1976)

1975

Articles:

1.
Th. Frauenheim and G. Röpke
TU-preprint 05-20-75
TU-Dresden, (1975)
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