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小 发表于 2008-9-1 07:47 只看该作者
该作者介绍书籍(点击数字查阅详情) 1039
2nd Annual meeting in Section for Theoretical Chemistry - Correspondence between Concepts in Chemistry and Quantum Chemistry (25-28 August 2008, Vålådalen)
上周刚去的,因为刚来瑞典不久,所以纯粹是凑凑热闹,连poster都是挂名的.先贴个Program 引用:Celebrating 50 years of Quantum Chemistry and 25 years of Theoretical Chemistry in Sweden
Sunday 24th August
20:00 Registration / Reception
Monday 25th August
09:00-10:00 Registration
10:00-10:10 Welcome greetings
Hans Ågren, The Division for Theoretical Chemistry of the Swedish Chemical Society
Session 1 Quantum chemistry 1958-2008
Chairman: Hans Ågren
10:10-10:50 Concepts and their propagation
Jan Linderberg, Aarhus University, Denmark
10:50-11:10 Coffee break
11:10-11:50 Quantum chemistry for transition metals and actinides
Björn Roos, Lund University, Sweden
Session 2 Chemical bonding
Chairman: Gunnar Karlström
11:50-12:20 The enigma of covalent bonding - A dynamical reinterpretation
Sture Nordholm, University of Gothenburg, Sweden
12:20-12:50 On the chemical bonding in silicon analogs of alkenes and carbon analogs of silicates
Henrik Ottosson, Uppsala University, Sweden
12:50-14:00 Lunch
Session 3 Life sience
Chairman: Per Siegbahn
14:00-14:40 Towards a unified theory of periodic boundary condition QM/MM
Julia Rice, IBM Almaden, USA
14:40-15:10 Intermolecular interactions at LONG range
Håkan Wennerström, Lund University, Sweden
15:10-15:30 Coffee break
Session 4 Physical chemistry
Chairman: Håkan Wennerström
15:30-16:00 Domain formation and long range order in dipolar systems
Gunnar Karlström, Lund University, Sweden
16:00-16:30 Towards a quantum theory of chemical processes
Orlando Tapia, Uppsala University, Sweden
16:30-18:00 Poster session
19:00 Dinner
Tuesday 26th August
Session 5 Quantum chemistry
Chairman: Yngve Öhrn
09:00-09:40 From chemical orbitals to atomic and molecular orbitals: Evolution of concepts, algorithms and computers
Enrico Clementi, Como, Italy
09:40-10:20 Instability in chemical bonds from broken-symmetry single-reference to symmetry-adapted multireference approaches to strongly correlated electron systems
Kizashi Yamaguchi, Osaka University, Japan
10:20-10:40 Coffee break
Session 6 Quantum chemistry (continued)
Chairman: Arne Rosén
10:40-11:10 Computational x-ray spectroscopies: Application to the interpretation of CO, CH3 and O2 spectra
Vincenzo Caravetta, CNR, Italy
11:10-11:40 Getting the best of both DFT and WFT
Hans Jørgen Aagard Jensen
11:40-12:10 Modification of the CHARMM force field for simulations of lipid bilayers
Alexander Lyubartsev, Stockholm University, Sweden
12:10-13:30 Lunch
Session 7 Magnetism
Chairman: Alexander Lyubartsev
13:30-14:10 Magnetically-perturbed time-dependent density functional theory. Implementations and applications
Tom Ziegler, University of Calgary, Canada
14:10-14:40 Computing magnetic anisotropy constants of single molecule magnets
Suryanarayana Ramasesha, Indian Institute of Science, India
14:40-15:00 Coffee break
Session 8 Clusters
Chairman: Josef Michl
15:00-15:30 A sightseeing tour in the world of clusters – with serendipity and scientific progress
Arne Rosén, University of Gothenburg, Sweden
15:30-16:00 Superconductivity in cuprates
Sven Larsson, Chalmers, Sweden
16:00-18:00 Poster session
19:00 Dinner / Grill at lake
Wednesday 27th August
Session 9 Quantum chemistry
Chairman: Wei-Hai Fang
09:00-09:40 Time-dependent, nonadiabatic, direct molecular reaction dynamics
Yngve Öhrn, University of Florida, USA
09:40-10:20 Interaction between theory and experiments for mechanisms of metallo-enzymes
Per Siegbahn, Stockholm University, Sweden
10:20-10:40 Coffee break
Session 10 Computational chemistry
Chairman: Jan Linderberg
10:40-11:10 Quantum chemical modeling of enzymatic reactions
Fahimi Himo, Royal Institute of Technology, Sweden
11:10-11:40 Smoothed electron density distributions: Molecular similarity and complementarity
Daniel Vercauteren, University of Namur, Belgium
11:40-12:10 Constrained Kohn-Sham DFT computations used for determination of ligand-field parameter values
Claus Schäffer, University of Copenhagen, Denmark
12:10-13:30 Lunch and social outdoor activities
14:00-17:00 Hike
19:00 Conference dinner
Thursday 28th August
Session 11 Photochemistry
Chairman: Tom Ziegler
09:00-09:40 Probing mechanistic photodissociation of carbonyl compounds from ab initio calculations and non-adiabatic rates
Wei-Hai Fang, Beijing Normal University, China
09:40-10:20 Electron delocalization in Sigma-bonded systems
Josef Michl, University of Colorado at Boulder, USA
10:20-10:40 Coffee break
Session 12 Dynamics
Chairman: Fahmi Himo
10:40-11:10 Approximate quantum dynamics with the classical Wigner method
Jens Poulsen, University of Gothenburg, Sweden
11:10-11:40 Adventures in interstellar chemistry
Gunnar Nyman, University of Gothenburg, Sweden
11:40-12:10 Formation of alcohols in interstellar space: a combined computational and experimental study
Stefan Andersson, Leiden University, The Netherlands
12:10-13:30 Lunch
Session 13 Chemical physics
Chairman: Sture Nordholm
13:30-14:10 80 Years after Dirac: Relativity Is Done!
Wenjian Liu, Peking University, China
14:10-14:50 Development and applications of nonperturbative approximants to a state-specific multireference perturbation theory: Discussion of two distinct variants
Debashis Mukherjee, Indian Association for the Cultivation of Science, India
14:50 Coffee 详情: http://www.chemsoc.se/sidor/KK/valadalen/index.html
关于Vålådalen: http://www.valadalen.se/eng/
顺便传几张slide,光线不好,相机也不好,大家将就看了.
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