Norwegian Chemical Society

Annual meeting in Computational Chemistry

Program

Monday 22.11.2010

09.30 Coffee  
10.00 Per-Olof Åstrand Welcome
Chairman: Trygve Helgaker  
10.00 Hans Ågren Towards effective modelling design of biomolecular probes: EPR, NMR and NLO (abstract)
10.40 Petr Stepanek Monitoring of molecular interactions by optical spectroscopies (abstract)
11.00 Radovan Bast Calculation of magneto-electric birefringences (abstract)
11.20 Magnus Ringholm Analytic calculations of hyper-Raman spectra (abstract)
11.40 Mahmoud Abu-samha Alignment-dependent ionization of linear molecules in intense laser fields (abstract)
12.00 Lunch  
Chairman: Henrik Koch  
13.00 Christian Thaulow Atomistic Modelling of Materials Failure (abstract)
13.40 Anton Simakov Energetics and mechanisms of the unimolecular dissociation of the protonated trioses (abstract)
14.00 Arne Joakim Bunkan Radical reactions of CH2NH in the atmosphere (abstract)
14.20 Mayuri Gupta Computational study of pKa and Carbamate stability constant values, for amines important in Post Combustion CO2 Capture Process (abstract)
14.40 Alexey Zatula Quantum chemical insight into proton transfer and structural rearrangements in reactions between HSO4-(H2O)n and D2O (abstract)
15.00 Break  
Chairman: Einar Uggerud  
15.30 Signe Kjelstrup Development of nonequilibrium thermodynamics theory using molecular dynamics simulations (abstract)
16.10 Stefan Andersson A combined quantum chemistry and computational fluid dynamics study of silicon dioxide and NOx production in exhaust gas from silicon furnaces (abstract)
16.30 Sondre Schnell Thermodynamics of small systems in the μVT ensemble (abstract)
16.50 Dick Bedeaux Transport coefficients of n-butane into and through the surface of silicalite-1 from non-equilibrium molecular dynamics study (abstract)
17.10 Jianyang Wu Mechanical properties of polyethylene nanosphere: A molecular dynamics study (abstract)
17.30 Break Annual meeting in Norwegian Chemical Society, Division of Computational Chemistry
Chairman: Eirik Falck da Silva  
18.20 Andy Teale Using Wave-function Approaches to Provide Insight into Density-Functional Theory: An Adiabatic Connection Approach (abstract)
18.40 Marie Døvre Strømsheim Perspectives on Dispersion in Density-Functional Theory (abstract)
19.00 Kai Kaarvann Lange Electronic Excitations in Strong Magnetic Fields (abstract)
19.20 Marco Anelli Frequency-dependent magnetizability (abstract)
19.40 End of session  
20.00 Dinner  

Tuesday 23.11.2010

Chairman: Knut J. Børve  
08.30 Ole Martin Løvvik Thermoelectric materials – electronic transport calculations and assessments of solubility and diffusivity (abstract)
09.10 Beate Larsen A theoretical study of the zinc oxide cluster models of CPO-27-Zn (abstract)
09.30 Taku Onishi Hybrid-DFT study on ion conductive perovskites (abstract)
09.50 Li-Ming Yang Computational simulations on the metal-organic framework: UiO-66 (abstract)
10.10 Break  
Chairman: Signe Kjelstrup  
10.40 Bruno Cardey Ferriheme-nitrite interactions: Linkage Isomerism and Reaction with NO (abstract)
11.00 Vincent Leroux Molecular modeling of protein-carbohydrate systems: Preliminary molecular dynamics study of Cholera Toxin Bsubunit (CTB) / GM1 pentasaccharide complexes (abstract)
11.20 Anders Lervik Heat transfer in soft nanoscale interfaces (abstract)
11.40 Kirill Glavatskiy Molecular simulations of gas hydrates (abstract)
12.00 Lunch  
Chairman: Kenneth Ruud  
13.00 Mark Hoffmann Advances in Generalized Van Vleck variant of Multireference Perturbation Theory (abstract)
13.40 Adam Chamberlin The importance of relativistic effects on (hyper)polarizabilities (abstract)
14.00 Vaclav Profant Dependence of polyproline ROA on the peptide length (abstract)
14.20 Clemens Woywod On the systematic construction of vibronic coupling Hamiltonians (abstract)
14.40 Nils Kristian Jordheim Photoelectron spectroscopy, a new technique for studying molecular conformations (abstract)
15.00 Break  
Chairman: Luca Frediani  
15.30 Thomas Bondo Pedersen Linear Scaling Density Fitting using Cholesky Decomposition (abstract)
15.50 Simen Reine Efficient density-functional theory force evaluation for large molecular systems - recent developments in DALTON (abstract)
16.10 Patrick Merlot Pair-Atomic Resolution-of-the-Identity (abstract)
16.30 Thomas Kjærgaard The Divide-Expand-Consolidate DEC coupled cluster (CC) model: A black box linear-scaling approach with correlation energy-based error control (abstract)
16.50 Stig Rune Jensen Parallel performance of MRCPP (abstract)
17.10 Bin Gao GEN1INT: An object-oriented library to evaluate one-electron integrals and their derivatives (abstract)
17.30 End of meeting