DFTB symposium at the ACS Meeting

A dedicated symposium about DFTB was organised as part of the ACS Fall meeting in San Francisco from 09/10 to 09/14 2006. Below you find the list of the oral presentations. You may download the abstract of each talk, and eventually also the presentation itself. (If you were one of the speakers and would like to add your presentation, please send it to Bálint Aradi. Powerpoint or PDF format is preferred.)

Speaker	Title	Downloads
Thomas Frauenheim	An approximate DFT-method to understand complex materials structures, properties and functions	abstract talk
Gotthard Seifert	Tight-binding density functional theory: An approximate Kohn-Sham DFT scheme	abstract talk
Marcus Elstner	The SCC-DFTB method applied to biological systems: Successes, problems and extensions	abstract talk
James J. P. Stewart	A practical parameter optimization technique for semiempirical methods	abstract
Walter Thiel	Looking at DFTB from a semiempirical perspective	abstract talk
Keiji Morokuma	Recent developments and applications of the DFTB (Density Functional Tight Binding) method	abstract talk
Qiang Cui	Development and application of QM/MM methods based on the SCC-DFTB approach	abstract talk
Weitao Yang	Simulations of biological systems with DFTB and the divide-and-conquer linear scaling method Weitao Yang	abstract talk
Darrin M. York	Next-generation DFT-based quantum models for simulations of biocatalysis	abstract talk
Pavel Hobza	Stabilization energies of DNA base pairs and aminoacid pairs: WFT, DFT and DFTB calculations	abstract
Jan Hermans	SCCDFTB as a bridge between MM and high-level QM	abstract talk
Adrian E. Roitberg	An implementation of DFTB in amber9	abstract
Karl J. Jalkanen	Vibrational circular dichroism and Raman optical activity of biomolecules: What information can we extract	abstract
Sudeep Bhattacharyay	Calculation of the reduction potential of Flavin Adenine dinucleotide in medium chain acyl-CoA dehydrogenase using combined DFTB/MM simulations	abstract talk
Hua Guo	Binding and catalysis of metallo-beta-lactamase studied using a SCC-DFTB/CHARMM approach	abstract talk
Hélio A. Duarte	Quantum-mechanical simulations of inclusion compounds: Cyclodextrine and polypeptides in aqueous solution	abstract talk
Hao Hu	Effective application of SCCDFTB in simulating structural and thermodynamic properties of molecular systems	abstract talk
H. Lee Woodcock III	Development and application of CHARMM's hybrid QM/MM reaction path methods	abstract talk
Nicoleta Bondar	Proton transfer in bacteriorhodopsin studied with SCC-DFTB QM/MM	abstract talk
Thomas Heine	Simulation of processes on the nanometer scale using the DFTB method	abstract talk
Stephan Irle	DFTB-based QM/MD simulations of nanostructure formation processes far from thermodynamic equilibrium	abstract talk
Peter Zapol	Carbon ad-dimer interactions with nanocarbons as a route to new materials	abstract
Christopher J. Cramer	CMx charges for SCC-DFTB and some GaN vignettes	abstract talk
Koblar A. Jackson	Wafers, platelets, rods and spheres: Using DFTB to determine the structural minima of atomic clusters	abstract talk
M. Riad Manaa	Application of SCC-tight-binding to reactive systems at extreme conditions	abstract
Micha Polak	Equilibrium chemical order and segregation at alloy surfaces and nanoclusters computed using tight-binding derived coordination-dependent bond energies	abstract talk
Filipp Furche	Computing optical properties of conformationally flexible molecules	abstract talk
Thomas A. Niehaus	Optical spectra from Tight-Binding methods: Time dependent DFT vs. Bethe-Salpether approaches	abstract talk
Marius Wanko	Excited state photodynamics on semi-empirical and QM/MM grounds	abstract talk
John M. McKelvey	A comparison of ground and excited state properties using SCC-DFTB and semiempirical methods	abstract talk
Alessandro Pecchia	The gDFTB method applied to transport in Si nanowires and carbon nanotubes	abstract talk
Jeffrey R. Reimers	Application of DFTB in molecular electronics	abstract talk
Christof Köhler	Spinpolarization in the SCC-DFTB formalism	abstract talk
Ben Hourahine	DFTB and modern DFT	abstract
Henryk A. Witek	Relativistic parameterization of the SCC-DFTB method	abstract talk
Michael Sternberg	SIPs: Tailored parallelization of the generalized symmetric eigenproblem	abstract
Bálint Aradi	Sparse matrix based implementation of the DFTB method	abstract talk
Guishan Zheng	An efficient implementation of Density-Functional based Tight-Binding method (DFTB) in Gaussian 03 program: The calculation of energies, gradients, vibrational frequencies and IR spectrums	abstract talk