43rd Symposium for Theoretical Chemistry 2007
  Received abstracts 

Received abstracts

We have received the following abstracts (submission of abstracts closed):

Nr. Name Title of Abstract
1 Michael Buehl On the Chelate Effect in Uranyl Complexes
2 Daniel Sebastiani Proton Momentum-space Densities from First-Principles Path-Integral Molecular Dynamics Simulations
3 Volodymyr Golubnychiy Binding of Uranyl(VI) and Pertechnetate Ions in Water
4 Remigius Mastalerz Analytic High-Order Douglas--Kroll--Hess Electric Field Gradients
5 Geethalakshmi K.Rangaswamy 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase
6 Nikolai Mosyagin Towards the chemistry of element 112 (eka-mercury). Benchmark relativistic calculations of properties of E112 vs. Hg compounds
7 Waldemar Kulig Unbound exciton-phonon states in oligothiophene crystals -- a model approach for spectroscopic purposes
8 Johannes Schwoebel Prediction of Hydrogen Bond Donor and Acceptor Strengths of Organic Compounds
9 Karin Kiewisch Tracing Photochemical Products of NBA by Resonance Raman Spectroscopy
10 Ralf Brodbeck Molecular dynamics simulations of dendrimer-encapsulated alpha-Keggin ions in trichloro-methane solution
11 Sandra Luber Raman Optical Activity Spectra: Analysis of the Role of the Electric-Dipole--Electric-Quadrupole Tensor
12 Volker Koch Static electric dipole polarizabilities for closed shell atoms and ions
13 Dirk Andrae The total number of bound states in a given attractive potential
14 Dorit Shemesh Electronic structure of excited electronic states of tryptophan and N-acetyl tryptophan methyl amide (NATMA)
15 Michael Gaus Optimizing the DFTB repulsive energy using genetic algorithms
16 Stepan Sklenak A Combined DFT and High Resolution 27Al NMR Study of Isolated Aluminum Atoms in the Framework of ZSM-5 Zeolite
17 Nina Winter Equilibrium structures of the adenine thymine base pair in the ground and first excited state
18 Arnim Hellweg Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
19 Xiaoyan Cao All-electron Douglas-Kroll-Hess and pseudopotential study on the low-lying states of Uranium hydride UH
20 Jan-Ole Joswig Proton transport in liquid phosphonic acid and polyphosphonic acid based polymers studied with molecular-dynamics simulations
21 Beate Real Structures and energetics of pure and mixed acetylene-ammonia clusters
22 Dejana Drakova The Role of Decoherence for STM induced CO desorption on Cu(111)
23 Dejana Drakova Decoherence Mechanisms in Nanotechnology
24 Inga Respondek Vibrational properties of adsorbates on surfaces
25 Annett Schwarz Improvement of trial wave functions for quantum Monte Carlo
26 Thomas Krüger On the elliptic relation between physical and mathematical entanglement
27 Oriol Vendrell Infrared Spectroscopy and Dynamics of the Protonated Water-Dimer
28 Jörg Behler Metadynamics Simulations of Phase Transitions in Silicon Using a Novel High-Dimensional Neural Network Potential
29 Peter Thissen Monte Carlo Simulation of Temperature Programmed Desorption Including Binding Energies and Frequency Factors Derived by DFT Calculations
30 Ozlem Ozcan A Monte Carlo - DFT study: Adsorption of organosilanes on polar ZnO (0001) surfaces
31 Alexander Hofmann Interaction of probe molecules with the metal organic framework (MOF) CPO-27-Ni examined by periodic DFT calculations
32 Jonas Wiebke Modeling Biological UVI Coordination from First Principles
33 Rainer Schaefer An improved algorithm for the calculation of non-expanded second-order exchange contributions in the framework of the combined density functional and symmetry-adapted perturbation theory approach
34 Annika Bande Vanadium Oxide Compounds with Quantum Monte Carlo
35 Michael Schreiber An anisotropic Heisenberg model on the trigonal lattice for multiferroic oxides
36 Harald Nieber Photochemistry of nucleobases: An nonadiabatic ab initio molecular dynamics study of uracil in aqueous solution
37 Harald Nieber Molecular Magnetism: An ab initio study of a hexanuclear ferric wheel
38 Marcus Boekmann Probing the Photoswitch: non-adiabatic Hybrid QM/MM MD Studies of Liquid Azobenzene
39 Petr Slavicek Photochemical reactions studied by ab initio quantum molecular dynamics: From molecules to clusters
40 Milan Oncak Hydrogen halides photochemistry on small water particles: Joint theoretical and experimental study
41 Serguei Fomine Tubular aggregates of cyclic oligothiophenes. A theoretical Study
42 Patricia Guadarrama Theoretical analysis of simple models of nitrogenases based on molybdenum(III). Modification of the electronic environment to modulate the catalytic activity.
43 Samir Zein Theoretical estimation of Zero-Field Splitting Tensor
44 David Benoit Accurate computation of vibrational spectra for extended systems
45 Mathias Nest Quantum dynamical approach to reactions in condensed phase: Discretized baths and finite temperatures
46 Joachim Friedrich Implementation of the Incremental Scheme for CCSD Energies
47 Anna Moritz Relativistic Energy-consistent 5f-in-core Pseudopotentials for Penta- and Hexavalent Actinides
48 Wei Gu Dynamic Protonation Equilibrium of Solvated Amino Acid Side Chain Analogues
50 Kuc Agnieszka Abstracts for STC2007 (?)
51 Alisa Krishtal The Effect of Structural Parameters on the Polarizabilities of Methanol Clusters: A Hirshfeld Study
52 Jens Antony Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes
53 Laurynas Riauba A theoretical modeling of cysteamine solutions Raman spectra
54 Konrad Marti The Density Matrix Renormalization Group Method Facing the Spin State Problem in Quantum Chemistry
55 Frank Neese Methodological Developments in the Theory of the Zero-Field Splitting Tensor
56 Thomas Wieland Theoretical study of adsorption of methanol and toluene on zeolite surfaces
57 Elisaveta Kasabova Deposition of Ni13 and Cu13 clusters on Ni(111) and Cu(111) surfaces
58 Anife Ahmedova Theoretical and Spectroscopic Study on 2-Substituted 1,3-Indandiones as Potential Optical Sensors for Metal Ions
59 Jadranka Dokic Substituted Azobenzene Molecules as Molecular Switches: Quantum Chemical Investigations
60 H. Bolvin Calculation of electronic g-matrices of actinide compounds
61 Violina Tevekeliyska Implementation of a vector potential method in an ab initio Hartree-Fock program
62 Karl Zenichowski STM-induced Switching of Hydrogen on a Silicon(100) Surface: An Open-System Density Matrix Study
63 Robin Haunschild Reactions of Transition Metal Carbenes With Ethylene
64 Vincent Tognetti DFT study of ethylene dimerization by mixed bidentate P-N nickel complexes
65 John P. Perdew Hyper-Generalized Gradient Approximation for the Exchange-Correlation Energy of Density Functional Theory
66 Giovanni Caramori Metal-Ligand Bond Situation in [Mo(X)(NH2)3] (X = P, N, PO, and NO), [Mo(CO)5(NO)]+, and [Mo(CO)5(PO)]+ complexes
67 Ioan Baldea Hidden Dynamical Quasi-Symmetry in Optical Absorption and Ionization Spectra of Quantum Dot Nanorings
68 Hilke Bahmann Assessment of local hybrid functionals for thermochemistry and barriers
69 Beate Paulus Adsorption energy calculations with the method of increments: Application to the adsorption of CO on the CeO2 110 surface
70 Erich Goll Coupling of Short-Range Density Functional Theory With Long-Range Wavefunction-based Methods: New Results
71 Tillmann Klamroth Explicitly time-dependent configuration interaction simulations: Dipole switching in large molecules
73 Anna Engels-Putzka Efficient Algebraic Evaluation of Second Quantized Operator Strings: Term Generation and Simplification
74 Israel Fernandez Direct Estimate of Conjugation, Hyperconjugation, and Aromaticity with the EDA Method
75 Hermann Stoll Long-range correlation and local increments
76 Valeri Grigoryan Surface states on Xe covered Cu(111)
77 Richard Martin The localization/delocalization dilemma in the electronic structure of f-element oxides
78 Thomas Heine Quantized density-functional theory for molecular fluids in nanoporous materials
79 Michael Springborg How much can donor/acceptor-substitution change the responses of long push-pull systems to DC fields?
80 Roman Kovacik Tuning the reactivity of ZnO(100) surfaces by coadsorption of CO2 and characterization of the adsorbate structures by STM data calculations
81 Konstantina Damianos ROKS simulation of the excited-state dynamics of pyrrole
82 Shampa Santra QM/MM Studies on Adsorption Compelxes in Zeolites
83 Sandra Heislbetz Restriction of Vibrational Coupling Contributions in Molecular Cluster Calculations
84 Rachel Glaves Understanding Enzymatic Reaction Mechanisms using QM/MM Simulations: Hydrolysis of Nucleotides in Membrane-Bound hGBP1
85 Burow A. Point defects in CeO2 and CaF2 investigated using the periodic fast multipole electrostatic embedding scheme
86 Katrick Gupta A DFT Study of Acidity of Ortho- and Para-Substituted Aromatic Acids Using Molecular Descriptors
87 Gareth Richings A String-Based Implementation of Explicitly-Correlated Coupled-Cluster Theory
88 Andreas Koehn Excitation energy transfer rates from correlated transition densities
89 Hanno Kamp Atomistic Modelling of Mechanical Properties of Silicon
90 Guido Rossmueller Embedded Cluster calculation on the ZnO-Catalyzed Synthesis of Methanol from CO and H2
91 Boris Schafer-Bung A new method for correlated dynamics of many electron systems with reduced density matrices
92 Aygul Zagidullina Theoretical Investigation of the Molecular Properties of Cerium Trichloride CeCl3
93 Danylo Kats Transition strength and first-order properties of excited states from local CC2 for large molecules
94 Keyarash Sadeghian QM/MM Study of BlrB: a BLUF Domain Protein
95 Karlheinz Schwarz DFT calculations of crystals and surfaces with WIEN2k
96 Thorsten Hammer Quantum dynamics calculations of the ground state tunneling splitting in malonaldehyde
97 Henry Chermette Assessment of the Exchange-Correlation Functionals for the Physical Description of Spin Transition Phenomena by DFT Methods: All the Same?
98 Piotr Kubisiak Quantum-Chemical Study on the Effect of Lewis Acid Centers in a Poly(ethylene oxide)-Based Solid Electrolyte
99 Thierry Leininger Application of short-range-DFT/ long-range-Coupled-Cluster method to Lanthanide Diatomics
100 Peter Schramm alpha,delta-Hybrid Peptides as Peptide Mimetics
101 Michael Bauer Unbiased study of stochiometric (CdS)n-Cluster
102 Robert Polly Joint theoretical and experimental study of the water/corundum (Al$_2$O$_3$) interface: An application to the safety assessment of nuclear waste disposal
103 Denis Usvyat Moment-constrained two-step Density Fitting in periodic local MP2 (DFP-LMP2). Application to molecular crystals and adsorption on surfaces
104 Frederico Pontes Assessment of the High Accuracy Extrapolated Ab Initio Thermochemistry (HEAT) method for the computation of ionization potentials
105 Ioannis Depastas Molecular and Electronic Architecture of Bimetallic Anionic [cyclo-Cu3Au3] - Homotops
106 Ioanna Zoi Antitumor activity of a copper(II) chelate complex. An approach in the explanation of the mechanism of action through molecular modelling and docking studies
107 Paraskevas Karipidis Unraveling the Effect of NH3 co-Ligation on the Catalytic Efficiency of Fe+ Ion in Gas Phase Carbon Dioxide Fixation Reactions
108 Sekkal-Rahal Majda Structures and energies of mono-sulphated dimers from carrageenans by DFT method
109 Wedig Ulrich Bonding Properties in Elemental Zn and Cd
110 Petra Imhof Exploring the Photo-induced Green-to-Red conversion of Fluorescent Protein EosFP
111 Aneta Jezierska Molecular Dynamics investigations on DJ-1 protein and its mutants associated with Parkinson's disease
112 Aneta Jezierska Dynamical and Static Models of n-Butylboronic Acid - Comparison with Experiment
113 Aneta Jezierska First principle molecular dynamics simulations of selected model structures of hydrogen-bonded Schiff and Mannich bases - comparison with experimental data
114 Dominik Schemmel Phenol(H2O)1<=n<=3 revisited: An ab-initio study on the photophysics at the level of Coupled Cluster response theory
115 Jean Christophe Tremblay A Refined Unsymmetric Lanczos Eigenvalues for Computing Accurate Eigentriplers ef a Real Unsymmetric Matrix
116 Jana Friedrichs Solving ROKS equations in excited state molecular dynamics simulations
117 Fawzi Mohamed Simple Gaussian Model Density to Describe Electrostatic QM/Pot Interaction
118 Sandra Schinzel Density-Functional Study of Electronic Structure and EPR Parameters of Biologically Relevant Manganese Complexes
119 Thomas Adler Explicitly Correlated Local MP2-Theory
120 Olaf Huebner Quantum chemical calculations on Ni2O2 and Ni2O2+
121 Neyman Konstantin Nanosized Metal and Oxide Particles as Realistic Models of Catalytic Materials
122 Anna Boenhardt MO-based prediction of rate constants for the indirect photolysis of organic compounds
123 Kathrin Goetz Presence or absence of metal-metal bonding in boron- and carbon-bridged dinuclear transition metal complexes from ELF and AIM studies
124 Shirin Faraji Multi-mode vibronic interactions in fluorinated benzene radical cations
125 Takayasu Shimizu Theoretical investigation of the heavy-atom analogues of acetylene E2X2 (E = Si-Pb, X=F-I)
126 Mihajlo Etinski A Theoretical Investigation on the Influence of the Microhydration on the Vertical and Adiabatic Spectrum of 1-Methylthymine
127 Chiara Cappelli (s)-N-Acetylproline Amide in Liquid Water: Assessing the Quality of the Continuum Solvation Approach
128 Andreas Goetz Analytical Gradients in a Subsystem Formulation of Density Functional Theory
130 Dominik Kroener Laser-controlled chiral molecular switch: Quantum simulations for the stereoselective transformation between achiral and chiral atropisomers
131 Jaroslaw Panek Computational structural investigations of bilirubin binding motif analogues
132 Jana Precechtelova P Chemical Shift Tensors in RNA and DNA Backbone. A DFT Study of Conformational Dependence and Its Implications for NMR Studies
133 Kelly Burtt Molecular Dynamics Simulations for a Light-Driven Molecular Motor
134 Bernd Schimmelpfennig Joint theoretical and experimental research on actinide compounds
135 Julia Borowka Theoretical Study of Electrochemical and IR Spectroscopic Properties of Transition Metal Coordinated Scorpionates
136 Simone Kossmann Calculation of excitation energies employing the TPSS meta-GGA
137 Joonsuk Huh Vibronic Structure Methods for Larger Molecular Systems: Theoretical Prediction on Photoelectron Spectra of RNA-Building Blocks
138 Beno Champagne Ab Initio Polymer Quantum Theory : Structural and Vibrational Properties
139 Alexander Witt Comparing Ring Polymer and Centroid molecular dynamics methods
140 Sebastian Hoefener Efficient implementation of recent developments in MP2-F12 theory and its application to chemical problems
141 Anatoly Titov Combined ab initio methods and accurate study of heavy-atom molecules to search for new physics beyond the Standart model
142 Philipp Scherer Nonadiabatic Coupling Mechanism for Ultrafast Electron Transfer in the Reaction Center of Bacterial Photosynthesis
143 Stefan Schmatz Rotational excitation and cross sections in the reaction Cl- + CH3Br -> ClCH3 + Br-
144 Charles Eduard Curutchet Through-bond versus through-space contributions on excitation energy transfer in condensed phase
145 Michael Wormit A Localized Version of the Algebraic Diagrammatic Construction Scheme to Calculate Electronic Excited States of Large Molecules
146 Dominik Wondrousch Transition States of the H Abstraction from Amines through Reaction with OH Radicals
147 Frank Wennmohs A Comparative Study of Single Reference Correlation Methods of the Coupled-Pair Type
148 Norbert Ost Electrophilic Reactivity of Michael-Type Acceptors
149 Yu Liu Open-Shell Local Coupled Cluster Theory
150 Yi Dong Properties of Al2O3, AlO, and Al clusters
151 Sergey Yurchenko Beyond the featureless particle approximation: An extension of quantum-liquid density-functional theory to account for rotational effects
152 Sergey Yurchenko Hydrogen storage in nanoporous materials
153 Jan Hendrik Starcke The extended Algebraic Diagrammatic Construction scheme of second order (ADC(2)-x) for Open-Shell Molecules: A Study of Polyene Cations and Polyenyl Radicals
154 Jaroslaw Panek Computational structural investigations of bilirubin binding motif analogues
155 Juergen Ploetner Pigment Yellow 101: An example for the rich photochemistry of medium-sized molecules
156 Anne-Marie Kelterer Absorption Spectra Simulation for Small Donor-Acceptor Molecules with Density Functional Method
157 Michael Wormit A Local Version of the Algebraic Diagrammatic Construction Scheme to Calculate Electronic Excited States of Large Molecules
158 Maria Belen Ruiz HYLLERAAS-TYPE WAVE FUNCTIONS FOR ATOMS AND SMALL MOLECULES
159 Dmitrij Rappoport Lagrangian approach to molecular vibrational Raman intensities
160 Kuc Agnieszka Second order M\o ller-Plesset treatment of molecular hydrogen physisorption on MOF-5
161 Wolfgang Eisfeld Taming of a beast: Multi-mode nonadiabatic excited state dynamics in NO3
162 Andreas Hansen Investigation of some truncated Coupled Cluster Variants
163 W. H. Eugen Schwarz Gold Nanoparticles Without and With Ligands
164 Sophie Nahrwold Parity Violating Nuclear Magnetic Resonance Parameters: Scaling Laws and Conformational Effects
165 Hilke Bahmann Correlation factor model
166 Heike Fliegl Ab-initio DFT/TDDFT study of manganese porphyrin systems
167 Christian Ochsenfeld A Linear-Scaling AO-Based MP2 Method for Large Molecules by Rigorous Integral Estimates
168 Stefan Knecht Parallelization of large-scale relativistic multi-reference configuration interaction programs with application to (RbBa)+ and the thorium diatom
169 Timur Isaev Molecular parity violation in open-shell systems within a electroweak quasirelativistic approach
170 Liviu HOZOI Correlated bands in oxides with wave-function based methods
171 Benedetta Mennucci Structure and properties of molecular solutes in electronic excited states: a quantum mechanical Polarizable Continuum Model
172 Dorit Shemesh Are six isomers involved in folding if tryptophan [0.5ex] is one of the amino acids in the peptide?
173 Johannes Pfister Theoretical studies of excitation energy transfer between two benzene molecules
174 Andreas Mavrandonakis Ab initio study of hydrogen storage in MOFs
175 Vigneshwaran Namasivayam Docking with PSO@Autodock: A Novel Fast Docking Program Employing the {var}CPSO-ls Particle Swarm Algorithm
176 Benjamin Fingerhut Ultrafast Dissociation Pathways of Diphenylmethyl Chloride to Generate Reactive Carbo Cations
177 Bernd Meyer DFT/Metadynamics Study of the Methanol Synthesis on ZnO Catalysts
178 Melissa Lucero 2,2'-Bipyridyl Ytterbocene Complexes: Molecular Kondo Singlet Analogs?
179 Christoph Scheurer Simulation of Photoluminescence Spectra of Neutral and Charged Exciton States in Self--Assembled Semi--Conductor Quantum Dot Molecules
180 Michael Hanrath Application of MRexpT: N2 and LiF as higher excitations of H4, P4, BeH2
181 Cristian Diaconu Hybrid Density Functional Theory Study of Photoluminescence Spectra of Platinum~II Porphine and Platinum~II Octaethylporphine
182 Ingolf Warnke Theoretical study of the C-H activation mechanisms with uranium(IV) and thorium(IV) bismethyl complexes
183 Hongmei Zhao Ab initio Calculation of Excitation Energy Transfer between two Perylene Bisimide Molecules
184 Holger Somnitz Quantumchemical studies of the adsorption of single acetone molecules on hexagonal (Ih) and cubic (Ic) ice polymorphs
185 Susana Gomez-Carrasco Non-adiabatic dynamics on open shell systems: Application to OHF
186 Priya Anand Simulation study of the structure and dynamics of the Alzheimer's Amyloid beta (Abeta) peptide monomer in aqueous solution
187 Dmitry Ganyushin First-Principles Calculations of Magnetic Circular Dichroism Spectra
188 Judith Voll Laser induced femtosecond dynamics in the excited states of beta-carotene
189 Karin Fink Superexchange and double exchange in diluted magnetic semiconductors
190 João Brandão Modelling tunnel effects in multidimensional quasi-classical trajectories
191 João Brandão A modified DMBE IV Potential with spectroscopic accuracy - vibrational levels and rotational constants
192 Clemens Woywod The dynamics of angular degrees of freedom: new basis set and grid representations of Hamiltonian operators
193 Michael Banck Decomposition of Methylamine (CH3NH2): Spectroscopy and Kinetics
194 Laszlo von Szentpaly Critique and Correction of Conceptual DFT
190 Gerd Schiffel Representation of the eigenfunctions of $\hat L^2$ with one dimensional basis functions
191 Shengfa Ye Combination of Spectroscopy and Quantum Chemistry in Elucidating the Reaction Mechanisms of Nonheme Iron Enzymes
193 Dimitrios Pantazis An unexpected requirement for the DFT treatment of agostic interactions: the uniform electron gas correlation limit


 Copyright © 2007 by PTCS, UdS