Project

Back to overview

Computational Chemistry: Methods and Applications to Systems containing d- and f-elements

English title Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
Applicant Daul Claude A.
Number 126521
Funding scheme Project funding
Research institution Département de Chimie Université de Fribourg
Institution of higher education University of Fribourg - FR
Main discipline Physical Chemistry
Start/End 01.10.2009 - 30.09.2011
Approved amount 185'247.00
Show all

Keywords (7)

Density Functional Theory; Diferroics; Ferroelectr.; Ferroelectronic; Photo-Magnetic Molecular Devices; Molecular Dynamics;

Lay Summary (English)

Lead
Lay summary
Predicting the properties and behavior of complex systems and materials by computer simulation from a fundamental, ab initio perspective has long been a vision of computational scientists. The key to achieving this goal is utilizing hierarchies of paradigms and scales that connect macrosystems to first principles quantum mechanics (QM). In this proposal we plan to create a new software environment, capable to simulate complex materials properties using a variety of simulation paradigms. Our strategy will be to build every more approximate method on the basis of the previous more accurate one. We will focus, in particular, on links between QM electronic-structure calculations at the finest molecular scale and equilibrium and non-equilibrium MM simulations to address mesoscopic system properties, using error control across the different scales.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Publications

Publication
A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
Matija Zlatar, Carl-Wilhelm Schlaepfer, Claude Daul, A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory, in Springer Series in Chemical Physics, Springer Series in Chemical Physics 97: 131-165, 2, 131-165.
Calculation of 59Co shielding tensor using LF–DFT
F. Senn, C.A. Daul, Calculation of 59Co shielding tensor using LF–DFT, in Journal of Molecular Structure: THEOCHEM, 2010, 105-108.
Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT.
Senn Florian, Zlatar Matija, Gruden-Pavlovic Maja, Daul Claude, Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT., in Monatshefte für Chemie , Monatshefte für Chemie (2011), 142(6), 593-597., 593-597.
Density Functional Theory for the study of the multimode Jahn- Teller effect
Matija Zlatar, Maja Gruden-Pavlovic, Carl-Wilhelm Schläpfer, Claude Daul, Density Functional Theory for the study of the multimode Jahn- Teller effect, in Chimia , Chimia 64(3): 161-164, 2010, 161-164.
Density functional theory study of the Jahn–Teller effect in cobaltocene
Matija Zlatar, Carl-Wilhelm Schläpfer, Emmanuel Penka Fowe, Claude Daul, Density functional theory study of the Jahn–Teller effect in cobaltocene, in Pure and Applied Chemistry, Pure and Applied Chemistry 81(8): 1397-1411, 2009, 1397-1411.
DFT Study of the Jahn-Teller Effect in Cu(II) Chelate Complexes
Maja Gruden-Pavlovic, Matija Zlatar, Carl-Wilhelm Schlaepfer, Claude Daul, DFT Study of the Jahn-Teller Effect in Cu(II) Chelate Complexes, in Journal of Molecular Structure: THEOCHEM,, 2010, 105-108.
High magnetic anisotropy of Fe+ ions in KTaO3 and SrCl2
A. Trueba P. Garcia-Fernandez, F. Senn, C. A. Daul, J. A. Aramburu, M. T. Barriuso, M. Moreno, High magnetic anisotropy of Fe+ ions in KTaO3 and SrCl2, in Physical Review B , Physical Review B 81(7): 075107, 2010, 1-7.
Intrinsic Distortion Path in the Analysis of the Jahn-Teller Effect
Matija Zlatar, Maja Gruden-Pavlovic, Carl-Wilhelm Schlaepfer, Claude Daul, Intrinsic Distortion Path in the Analysis of the Jahn-Teller Effect, in Journal of Molecular Structure: THEOCHEM, 2010, 86-93.
Molecular hydrogen encapsulation in spherophanes
Amar Saal, Thibaut Jarrosson, Ourida Ouamerali, Claude A. Daul, Molecular hydrogen encapsulation in spherophanes, in Chemical Physics Letters, Chemical Physics Letters 480(4-6): 225-230 , 2009, 225-230.
Molecular Hydrogen Storage in Spherophanes: A Molecular Mechanic Investigation
Amar Saal, Ourida Ouamerali, Thibault Jarrosson, Claude A Daul, Molecular Hydrogen Storage in Spherophanes: A Molecular Mechanic Investigation, in J. Chem. Chem. Eng., J. Chem. Chem. Eng. 5 (2011) 217-228, 217-228.
Principal component analysis and DFT study of differential alkali metal cation sensing by carbonylmetal crown ether complexes
Christopher E. Anson, Colin S. Creaser, Claude A. Daul, G. Richard Stephenson, Principal component analysis and DFT study of differential alkali metal cation sensing by carbonylmetal crown ether complexes, in Chemistry, An european journal.
Spectroscopic, Structural and DFT Study of the Responses of Carbonylmetal Crown Ether Complexes to Alkali Metal Cations.
Stephenson G. Richard, Anson Christopher E., Creaser Colin S., Daul Claude A., Spectroscopic, Structural and DFT Study of the Responses of Carbonylmetal Crown Ether Complexes to Alkali Metal Cations., in European Journal of Inorganic Chemistry , European Journal of Inorganic Chemistry (2011), (, 2086-2097.
The effect of pressure on the structural and electronic properties of yttrium orthovanadate YVO4 compound: total-energy calculations
Messekine Souad, Sahnoun Mohammed, Driz Mohamed, Daul Claude, The effect of pressure on the structural and electronic properties of yttrium orthovanadate YVO4 compound: total-energy calculations, in Z. Kristallogr., Z. Kristallogr. 225 (2010) 514–519, 514-519.
The giant magnetic anisotropy energy of Fe+ ions in SrCl2
Pablo Garcia-Fernandez, Florian Senn, Claude A. Daul, Jose Antonio Aramburu, Maria Teresa Barriuso, Miguel Moreno, The giant magnetic anisotropy energy of Fe+ ions in SrCl2, in Physical Chemistry Chemical Physic, Physical Chemistry Chemical Physics 11: 7545-7548,, 7545-7548.
Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes
Amar Saal, Claude Daul, Thibaut Jarrosson, Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes, in Journal of Molecular Modeling, 1067-1078.
Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals
Gruden-Pavlovic Maja, Garcia-Fernandez Pablo, Andjelkovic Ljubica, Daul Claude, Zlatar Matija, Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals, in Monatshefte für Chemie , Monatshefte für Chemie (2011), 142(6), 593-597, 593-597.
Treatment of the multimode Jahn-Teller problem in small aromatic radicals
Gruden-Pavlovic Maja, Garcia-Fernandez Pablo, Andjelkovic Ljubica, Zlatar Matija, Daul Claude, Treatment of the multimode Jahn-Teller problem in small aromatic radicals, in The journal of physical chemistry. A , The journal of physical chemistry. A (2011), 115, 10801-10813.

Scientific events



Self-organised

Title Date Place

Communication with the public

Communication Title Media Place Year
Media relations: print media, online media Quel point commun y a-t-il entre une clef USB et la bombe à hydrogène? La Liberté Western Switzerland 18.08.2010

Associated projects

Number Title Start Funding scheme
117597 Nano-science Computationnelle: Méthodes et Applications 01.10.2007 Project funding
137625 Computational Chemistry: Methods and Applications to Systems containing d- and f-elements 01.10.2011 Project funding

Abstract

Chemistry is a physical science, which studies the structures, properties and transformations of both organic and mineral matter in the presence or absence of an external field e.g. light, climat, etc. Hence, chemistry is the basis both for life science and material science. Traditionally, there are two possible approaches to physical science: theory and experiment. However, through the whole 19th and a good part of the 20th centuries theoretical chemistry was negligible. It is only in the 2nd part of the 20th century that theoretical methods gained some importance in chemistry due to both the discovery of quantum science earlier in the 20th century and more importantly to the computer boom in the last decades of the 20th century. Thus, it has become possible to model and to simulate chemical phenomena virtually on the screen of ever more powerful computers. However, there is still a long way to go and further methodological improvements are needed e.g. towards an increased integration of approaches from different branches of computational science as well as other numerically oriented fields of science that will hopefully serve to bring computational chemistry into a wider area of applications.Computational chemistry has had significant impact in a number of industrial and applied fields, but frequently the results are limited by restrictions on the model systems that can be studied. By integrating complementary approaches it should be possible to move towards more realistic modelling of processes that are of importance for industrial, medical and environmental applications. Thus, there is a growing need for reliable simulations in fields such as materials science, life and environmental sciences. In this project we will consider the contributions that computer-based methods can offer to our understanding of a selected number of chemical problems born out from the rapidly growing field of molecular and supramolecular sciences - specifically multiferroics, spin-electronics (spintronics), magnetic anisotropy energy and molecular magnets . A non-exhaustive list of such problems is given below:- Calculation of the coupling between the electronic structure and the nuclear distortion in Jahn-Teller (JT) or quasi JT systems.- Calculation of the magnetic exchange interaction and of the magnetic anisotropy energy.- Calculation of the photophysical and photochemical properties of molecular and supramolecular devices.- Description of the supramolecular self-assembly using multiscale modelling.The collaboration of our group with our national and international partners will be stressed. Concerning applications the collaboration with experimental groups is essential for the validation of the methods we plan to develop as well as for the design of future calculations.
-