Thomas Frauenheim

发表

SLABCC: Total energy correction code for charged periodic slab models

Meisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, 2019, Comput. Phys. Commun..

Analytical excited state forces for the time‐dependent density‐functional tight‐binding method

Thomas Frauenheim, D. Heringer, T. A. Niehaus, 2007, J. Comput. Chem..

Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.

Bálint Aradi, Thomas Frauenheim, Ney H Moreira, 2009, Journal of chemical theory and computation.

A complete set of self‐consistent charge density‐functional tight‐binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

Thomas Frauenheim, Supriya Saha, Sougata Pal, 2012, J. Comput. Chem..

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements.

Bálint Aradi, Thomas Frauenheim, Ahmad W. Huran, 2018, Journal of chemical theory and computation.

Identification of defects at the interface between 3C‐SiC quantum dots and a SiO2 embedding matrix

Thomas Frauenheim, Efthimios Kaxiras, Márton Vörös, 2012 .

An adaptive design approach for defects distribution modeling in materials from first-principle calculations

Thomas Frauenheim, Maicon Pierre Lourenço, Alexandre dos Santos Anastácio, 2020, Journal of Molecular Modeling.

Computational photochemistry of retinal proteins

Thomas Frauenheim, Marius Wanko, Michael Hoffmann, 2006, J. Comput. Aided Mol. Des..

Operational Markov Condition for Quantum Processes.

Thomas Frauenheim, Mauro Paternostro, Kavan Modi, 2018, Physical review letters.

SCC‐DFTB parameters for simulating hybrid gold‐thiolates compounds

Bálint Aradi, Thomas Frauenheim, François Maurel, 2015, J. Comput. Chem..

The gDFTB Tool for Molecular Electronics in Molecular and Nano Electronics: Analysis, Design and Simulation

Thomas Frauenheim, Alessandro Pecchia, Alessio Gagliardi, 2006 .

Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies.

Rigoberto Hernandez, Thomas Frauenheim, Qiang Cui, 2016, The journal of physical chemistry. B.

Influence of the electron-phonon interactions on the transport properties at the molecular scale

Paolo Lugli, Thomas Frauenheim, Aldo Di Carlo, 2003, SPIE Optics + Photonics.

Automated Repulsive Parametrization for the DFTB Method.

Bálint Aradi, Thomas Frauenheim, Zoltán Bodrog, 2011, Journal of chemical theory and computation.

Analytical excited state forces for the time‐dependent density‐functional tight‐binding method [J. Comp. Chem. 28, 2589]

Thomas Frauenheim, D. Heringer, T. A. Niehaus, 2012, J. Comput. Chem..

Computer Simulation of Materials at Atomic Level with CD-ROM

Thomas Frauenheim, Peter Deák, Mark R. Pederson, 2000 .

Molecular force field parametrization using multi-objective evolutionary algorithms

Jürgen Teich, Sanaz Mostaghim, Thomas Frauenheim, 2004, Proceedings of the 2004 Congress on Evolutionary Computation (IEEE Cat. No.04TH8753).

Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis

Thomas Frauenheim, Qiang Cui, Efthimios Kaxiras, 2003, J. Comput. Chem..

Density-functional-based predictions of Raman and IR spectra for small Si clusters

Koblar A. Jackson, Thomas Frauenheim, Mark R. Pederson, 1997 .

Unraveling the Shape Transformation in Silicon Clusters

Koblar A. Jackson, Thomas Frauenheim, Alexandre A. Shvartsburg, 2004 .

Proton conductivity of SO3 H-functionalized benzene-periodic mesoporous organosilica.

Thomas Frauenheim, Michael Wark, Christof Köhler, 2011, Small.

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy.

Bálint Aradi, Thomas Frauenheim, T. Frauenheim, 2018, The journal of physical chemistry letters.

Density-functional tight-binding calculations of electronic states associated with grain boundaries in GaN

Thomas Frauenheim, Jean Koulidiati, Pierre Ruterana, 2005 .

Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries

Thomas Frauenheim, Peter Zapol, Larry A. Curtiss, 2001 .

Graphene-based topological insulator with an intrinsic bulk band gap above room temperature.

Thomas Frauenheim, Claudia Felser, Binghai Yan, 2013, Nano letters.

Atomistic simulations of complex materials: ground-state and excited-state properties

Thomas Frauenheim, Aldo Di Carlo, Sándor Suhai, 2002 .

The mechanism of defect creation and passivation at the SiC/SiO2 interface

Thomas Frauenheim, Peter Deák, Adam Gali, 2007 .

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Bálint Aradi, Thomas Frauenheim, Anders M N Niklasson, 2015, Journal of chemical theory and computation.

Silicon nanowire band gap modification.

Giorgos Fagas, Thomas Frauenheim, Michael Nolan, 2010, Nano letters.

Preparation of amorphous i-C films by ion-assisted methods

Thomas Frauenheim, Olaf Stenzel, Steffen Schulze, 1989 .

Calculation ofthe transitions and migration of nitrogen and vacancy related defects,with implications on the formation of NV centers in bulk diamond

Bálint Aradi, Thomas Frauenheim, Peter Deák, 2013, 1311.6598.

Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes

Thomas Frauenheim, Young Hee Lee, Marcus Elstner, 1999 .

The absorption of oxygenated silicon carbide nanoparticles.

Thomas Frauenheim, Adam Gali, Péter Deák, 2010, The Journal of chemical physics.

Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers

Thomas Frauenheim, Mark R. Pederson, Dirk V. Porezag, 1997 .

Theoretical tools for transport in molecular nanostructures

Paolo Lugli, Thomas Frauenheim, Aldo Di Carlo, 2002 .

An approximate DFT method for QM/MM simulations of biological structures and processes

Thomas Frauenheim, Sándor Suhai, Marcus Elstner, 2003 .

Stability and electronic structure of GaN nanotubes from density-functional calculations

Thomas Frauenheim, Young Hee Lee, Dirk V. Porezag, 1999 .

The mechanism of defect creation and passivation at the SiC/SiO2 interface

Thomas Frauenheim, Peter Deák, Adam Gali, 2007 .

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

Thomas Frauenheim, Stephan Irle, Keiji Morokuma, 2007, Journal of chemical theory and computation.

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response.

Thomas Frauenheim, Liangzhi Kou, Changfeng Chen, 2014, The journal of physical chemistry letters.

Computational approach for structure design and prediction of optical properties in amorphous TiO2 thin-film coatings

Marcus Turowski, Thomas Frauenheim, Detlev Ristau, 2013 .

Robust 2D topological insulators in van der Waals heterostructures.

Thomas Frauenheim, Claudia Felser, Binghai Yan, 2014, ACS nano.

Theoretical study of the mechanism of dry oxidation of 4H-SiC

Thomas Frauenheim, Peter Deák, Adam Gali, 2005 .

Highly conductive boron nanotubes: transport properties, work functions, and structural stabilities.

Thomas Frauenheim, Viktor Bezugly, Gianaurelio Cuniberti, 2011, ACS nano.

Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II.

Klaus Schulten, Thomas Frauenheim, Walter Thiel, 2006, Journal of the American Chemical Society.

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

Thomas Frauenheim, Sándor Suhai, Karl J. Jalkanen, 2001 .

Electronic structures of GaN edge dislocations

Xiao Yan Zhu, Thomas Frauenheim, Young Hee Lee, 2000 .

Time-dependent versus static quantum transport simulations beyond linear response

Thomas Frauenheim, Xiao Zheng, Yong Wang, 2011, 1101.0722.

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

Thomas Frauenheim, Pavel Hobza, Efthimios Kaxiras, 2001 .

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.

Bálint Aradi, Thomas Frauenheim, T. Frauenheim, 2010, Journal of chemical theory and computation.

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis.

Thomas Frauenheim, Xavier Prat-Resina, Marcus Elstner, 2006, Journal of the American Chemical Society.

Oscillatory crossover from two-dimensional to three-dimensional topological insulators

Xi Dai, Thomas Frauenheim, Binghai Yan, 2009, 0908.3654.

Hydrogen adsorption and storage in carbon nanotubes

Thomas Frauenheim, Dong Jae Bae, Young Hee Lee, 2000 .

New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps.

Thomas Frauenheim, Claudia Felser, Binghai Yan, 2015, Nano letters.

Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution

Thomas Frauenheim, Sándor Suhai, Karl J. Jalkanen, 2000 .

Parametrization of the SCC-DFTB Method for Halogens.

Bálint Aradi, Thomas Frauenheim, Christof Köhler, 2013, Journal of chemical theory and computation.

Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films.

Thomas Frauenheim, Thomas Heine, Ying Dai, 2015, Nano letters.

Title Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems

Thomas Frauenheim, GuanHua Chen, Thomas A. Niehaus, 2007 .