2-29 November 2009
Europe/Stockholm timezone

Scientific program & Conference

Scientific program & Conference, overview

Week 2: Scientific Program
             Nov 9     Nov 10     Nov 11     Nov 12     Nov 13
14.00-15.30 Niklasso Pettersson Åstrand Luo School
15.30-16.30 Goddard Goddard Goddard Goddard Goddard
(Colloq, 15.15
Klein Hall)

Week 3: Scientific Program
Nov 16 Nov 17 Nov 18 Nov 19 Nov 20
09.00-10.30 Ming Zhang Warshel Warshel Warshel
10.30-13.00 Discuss. Discuss. Discuss. Discuss. Discuss.
14.00-15.30 Li Marechal Briels Neugeb Hutter
15.30-17.00 Visscher Brandsdal Mikkelsen Greco Santoro
Week 4: Scientific Program & Conference
             Program                       |Conference (Hall FB53)
Nov 23 Nov 24 Nov 25 | Nov 26 Nov 27
09.00-10.30 Tsai Rossi Karlström|
10.30-13.00 Discuss. Discuss Dicuss |
14.00-15.30 Reiher Helgaker Milano |
15.30-16.15 Minaev Wesolow Gelmukh |
16.15-17.30 ReyBellet Wesolow Rousset |
09.00-09.40 | Rizzo Bulo
09.50-10.30 | Eriksson Carravetta
10.50-11.30 | He Ekström
11.40-12.20 | Tamulis Carbone
14.00-14.40 | Niklasson Linares
14.50-15.30 | Ryde Laestadius
15.50-16.30 | Santoro Tu
16.40-17.20 | Jonsson Starikov
18.00 - Conference
Dinner (Albanova)

Detailed list of seminars

All seminars are held at the Alba Nova university center.


Anders NiklassonLos Alamos National Laboratory, USAFB53Nov 914.00 - 15.30
Linear scaling electronic structure theory

Bill GoddardCalifornia Institute of Technology, USASvedberg hallNov 915.30 - 16.30
Strategies of using QM methods to develop new homogeneous catalysts with applications to CH4 to CH3OH. QM studies of reactions at metal surfaces, oxygen reduction reaction (fuel cell cathodes)

Lars PetterssonStockholm University, SwedenFB53Nov 1014.00 - 15.30
Challenges to simulations of water

Bill GoddardCalifornia Institute of Technology, USASvedberg hallNov 1015.30 - 16.30
New methods for heterogeneous catalysts using ReaxFF combined with QM, with applications to mixed metal oxides (ammoxidation). eFF method for predicting electron dynamics in extreme conditions

Per-Olof ÅstrandNorwegian University of Science and Technology, NorwayFB53Nov 1114.00 - 15.30
Electronegativity equalization and point dipole interaction models: On the sclaing with the size of the system

Bill GoddardCalifornia Institute of Technology, USASvedberg hallNov 1115.30 - 16.30
New methods for predicting structures of membrane proteins and for ligand binding using hierarchical Monte Carlo, applications to drug targets for HIV and obesity

Yi Luo
Royal Institute of Technology, Stockholm, SwedenFB53Nov 1214.00 - 15.00
Statistics and Dynamics of Electron Transport in Molecules

Bill GoddardCalifornia Institute of Technology, USAOscar Klein hallNov 1215.15 - 16.30
Colloqium: Theory and Applications to Energy, Water, Catalysis, Materials Science, and Pharma

Bill GoddardCalifornia Institute of Technology, USAFB53
Nov 1315.30 - 16.30
Methods for structures and properties of Cuprate high Tc superconductors, directed organization of carbon nanotubes into devices using DNA origami; New polymers for water purification and desalination

Pingbing MingChinese Academy of Sciences, Beijing, ChinaNordita Seminar RoomNov 1609.00 - 10.30
New multigrid methods for molecular mechanics models

Tiejun LiPeking University, ChinaNordita Seminar RoomNov 1614.00 - 15.30

Lucas VisscherVU University Amsterdam, NetherlandsNordita Seminar RoomNov 1615.30 - 17.00
Formulation and implementation of subsystem methods in ADF

Pingwen ZhangSchool of Mathematical Sciences, Beijing, ChinaNordita Seminar RoomNov 1709.00 - 10.30
Numerical Methods of Self-Consistent Field Theory

Jean Didier MarechalAutonomous University of Barcelona, SpainNordita Seminar RoomNov 1714.00 - 15.30
Protein-ligand docking algorithms: what they can tell about inihibition and catalysis

Bjorn-Olav BrandsdalUniversity of Tromsø, NorwayNordita Seminar RoomNov 1715.30 - 17.00
Fine-tuning the 3D structure of proteins to cope with low temperature

Arieh WarshelUniversity of Southern California, USANordita Seminar RoomNov 1809.00 - 10.30
Multi-scale modeling of protein functions on long time scale

Wim BrielsUniversity of Twente, NetherlandsNordita Seminar RoomNov 1814.00 - 15.30
Coarse graining of slow variables

Kurt MikkelsenUniversity of Copenhagen, DenmarkNordita Seminar RoomNov 1815.30 - 17.00
QMMM for chemical reaction rates and electro- magnetic properties

Arieh WarshelUniversity of Southern California, USANordita Seminar RoomNov 1909.00 - 10.30
Multi-scale strategies in QM/MM modeling

Johannes NeugebauerLeiden University, NetherlandsNordita Seminar RoomNov 1914.00 - 15.30
Subsystem-DFT calculations of response properties and electronic spectra

Claudio GrecoUniversity of Milan - Bicocca, ItalyNordita Seminar RoomNov 1915.30 - 17.00
Theoretical studies on the structural and catalytic properties of [FeFe]-hydrogenases and related low weight bioinspired models

Arieh WarshelUniversity of Southern California, USANordita Seminar RoomNov 2009.00 - 10.30
Coarse graining approaches in studying proton transport and ion transport

Juerg HutterPhysical Chemistry Institute, SwitzerlandNordita Seminar RoomNov 2014.00 - 15.30

Fabrizio SantoroNational Research Council, Pisa, ItalyNordita Seminar RoomNov 2015.30 - 17.00
A hierarchy of models to describe vibrational effects in optical spectra of large molecules

Richard TsaiUniversity of Texas at Austin, USANordita Seminar RoomNov 2309.00 - 10.30
Multiscale computations for highly oscillatory ODEs and related challenges

Markus ReiherSwiss Federal Institute of Technology Zurich, SwitzerlandNordita Seminar RoomNov 2314.00 - 15.30
Renormalization Techniques in Quantum Chemistry

Boris MinaevBogdan Khmelnitskij National University, Cherkassy, UkraineNordita Seminar RoomNov 2315.30 - 16.15
Spin catalysis in dioxygen activation

Luc Rey-BelletUniversity of Massachusetts, USANordita Seminar RoomNov 2316.15 - 17.30
Entropy production and its fluctuation in nonequilibrium steady states

Guilia RossiHelsinki University of Technology, FinlandNordita Seminar RoomNov 2409.00 - 10.30
Application of MARTINI coarse-grained model to polymers: polystyrene as a benchmark system

Trygve HelgakerUniversity of Oslo, NorwayNordita Seminar RoomNov 2414.00 - 15.30
Linear scaling methods for molecular energies and properties

Tomasz WesolowskiUniversity of Geneva, SwitzerlandNordita Seminar RoomNov 2415.30 - 17.30
Recent applications of the orbital-free embedding potential for electronic structure in condensed matter

Gunnar KarlströmLund University, SwedenNordita Seminar RoomNov 2509.00 - 10.30
From dipoles to dielectric media

Giuseppe MilanoUniversity of Salerno, ItalyNordita Seminar RoomNov 2514.00 - 15.30
Soft Matter Simulations: Atoms, Beads, Fields

Faris GelmukhanovRoyal Institute of Technology, Stockholm, SwedenNordita Seminar RoomNov 25
15.30 - 16.15
Multiphysics Modeling of Optical properties; Molecules, Nanoparticles, and Hybrid systems

Mathias RoussetLille University of Science and Technology, FranceNordita Seminar RoomNov 25
16.15 - 17.30
Implicit Mass-Matrix penalisation of Hamiltonian systems with applications to stiff systems

Antonio RizzoNational Research Council, Pisa, ItalyFB53Nov 2609.00 - 09.40
Linear and nonlinear properties of molecules interacting with radiation and external fields

Anders ErikssonUniversity of Gothenburg, SwedenFB53Nov 2609.50 - 10.30
Estimating coarse-grained dissipative and stochastic forces from atomistic trajectories

Sailing HeRoyal Institute of Technology, Stockholm, SwedenFB53Nov 2610.50 - 11.30
Modeling of metamaterials for light harvesting and energy squeezing

Arvydas TamulisVilnius University, LithuaniaFB53Nov 2611.40 - 12.20
Quantum Mechanical Design of Molecular Computing Devices Controlling Photosynthesis in NanoMedicine BioRobots

Anders NiklassonLos Alamos National Laboratory, USAFB53Nov 2614.00 - 14.40
Extended Lagrangian Born-Oppenheimer molecular dynamics: next generation high-performance ab initio molecular dynamics

Ulf RydeLund University, SwedenFB53Nov 2614.50 - 15.30
Convergence of QM-only and QM/MM approaches for protein reaction energies

Fabrizio SantoroNational Research Council, Pisa, ItalyFB53Nov 2615.50 - 16.30
Nonadiabatic decay of photoexcited DNA. A quantum dynamical study of single nucleobases and oligomers

Hannes Jonsson
University of Iceland, Reykjavik, Iceland
FB53Nov 2616.40 - 17.20
Long time scale simulations of solids

Rosa BuloFree University of Amsterdam, NetherlandsFB53Nov 2709.00 - 09.40
Towards a Practical Method for Adaptive QM/MM Simulations

Vincenzo Carravetta National Research Council, ItalyFB53Nov 2709.50 - 10.30
Interaction of biomolecular systems with titanium-based materials

Jewgenij StarikovResearch Center of Karlsruhe, GermanyFB53Nov 2710.50 - 11.30
Charge Transfer Exciton Parentage in Double-Helical DNAs

Paula CarboneUniversity of Manchester, United KingdomFB53Nov 2711.40 - 12.20
A coarse grained model for ionic liquids

Mathieu LinaresLinköping University, SwedenFB53Nov 2714.00 . 14.40
Transfer of chirality at the nanoscale: insights from modeling

Andre Laestadius
Royal Institute of Technology, Stockholm
FB53Nov 2714.50 - 15.30
N-representable DFT

Yaoquan TuÖrebro University, SwedenFB53Nov 2715.50 - 16.30
Efficient ab initio tight-binding-like electronic structure calculation method

Ulf EkströmVU University Amsterdam, NetherlandsFB53Nov 2716.40 - 17.20
Automatic differentiation in multiscale modelling: application to high order density functional theory kernels