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QUANTUM CHEMISTRY of THE EXCITED STATE

Objective



The aim of the network is to perform research on efficient and rigorous photo-chemistry through an inter-related set of investigations and, during theoretical methods for the study of molecular excited states and photochemistry. This area of quantum chemistry has undergone an explosive these, to provide training for 21 postdoctoral fellows and 15-20 other development in recent years and its impact on experimental spectroscopy young researchers in the advances application of these techniques. This and photochemistry has increased considerably. The members of the present will be supported by the mobility of senior researchers at key points in network have given major contributions to this development, through the the development, joint workshops and discussion seminars. QUCEX will also collect all the method development into a joint software (MOLCAS) that can development and use of multi configurational techniques for wave function be used for both advanced applications in academia and in industry and as a solutions. The synergy between these research teams will give considerable basis of further advanced training in other centres. The MOLCAS system is momentum to the development of theoretical as well as experimental already used by a large number of scientists and the improvements that spectroscopy. and photo-chemistry and its application to chemistry of the excited state. The network contains both specialists in methods and in this program will achieve will therefore be of significant importance for advanced applications. This is an important aspect, since a close contact the research and education in many laboratories outside the network. with the application side is an important prerequisite for the development of efficient computational tools.
The network comprises seven partners. Some of them are leading experts in the field of quantum chemical methods and others are expert in advanced applications. The method development is based on the multi configurational approach in quantum chemistry, which is necessary for the excited state and aim at constructing improved methods based on the so successful perturbational approach. The accurate coupled cluster technique will be developed into an efficient tool for the excited states. These highly accurate ab initio methods for molecules will be extended to be used also for periodic solids. The applications to be treated within the projects span from organic and bio-organic chemistry to the solid state. Key examples are the chromophores in proteins and DNA, active metal sites in proteins (blue copper proteins), excited state dynamics in systems like stilbene, transition metal impurities in salts, and band structure calculations in periodic solids. Direct collaboration with industry is directly involved in one of the projects. The importance for more general industrial applications is emphasised.

Funding Scheme

NET - Research network contracts

Coordinator

Lunds Universitet
Address

221 00 Lund
Sweden

Participants (6)

KING'S COLLEGE LONDON
United Kingdom
Address
Strand
London
Katholieke Universiteit Leuven
Belgium
Address
200 F,celestijnenlaan
3001 Heverlee
Max-Planck-Gesellschaft zur Förderungder Wissenschaften e.V.
Germany
Address
40,Bayreuther Straße
01187 Dresden
UNIVERSITAT DE VALENCIA
Spain
Address
50,Avenida Dr. Moliner 50 Burjassot
46100 Burjasot
UNIVERSITE PAUL SABATIER DE TOULOUSE III
France
Address
Route De Narbonne 118
31062 Toulouse
Universitat Rovira i Virgili
Spain
Address
1,Plaça Imperial Tarraco 1
43005 Tarragona