A PhD position in joint supervision between the University of Bordeaux (Frédéric Castet, Institut des Sciences Moléculaires) and the University of Namur (Benoît Champagne, Laboratoire de Chimie Théorique).
Description
The objective of the PhD will focus on the simulation of nonlinear optical (NLO) properties of monolayers of organic photochromic compounds grafted onto metal or metal oxides surfaces, by using complementary quantum chemical methods. The morphology and electronic properties of large-size hybrid interfaces will be determined by means of order-N density functional theory (DFT) calculations, as implemented within the CONQUEST package. The NLO properties will be investigated by performing high level ab initio calculations on small-size aggregates extracted from the O(N) DFT calculations. These latter will serve as reference for evaluating the performances of computationally cheaper methods such as Tight-Binding DFT semiempirical approaches.
Nr of positions available : 1
Research Fields
Chemistry - Computational chemistry
Chemistry - Physical chemistry
Computer science - Modelling tools
Physics - Computational physics
Physics - Condensed matter properties
Technology - Nanotechnology
Career Stage
Early stage researcher or 0-4 yrs (Post graduate)
Research Profiles
First Stage Researcher (R1)
Benefits
The same as in the host institutions.
Comment/web site for additional job details
Interested candidates are encouraged to contact Frédéric Castet (f.castet@ism.u-bordeaux1.fr ) and Benoît Champagne (benoit.champagne@unamur.be ). Necessary documents for the application are: a CV including the grades of previous education (in particular during the MSc) and the name of one reference (or one letter of recommendation), as well as a letter of motivation.
Requirements
| ENGLISH |
| Good |
| Chemistry |
| Physics |
| Engineering |
| Candidates should have a solid background in physical and theoretical chemistry, with working knowledge on computational and numerical methods. They must be able to work in collaboration within international multidisciplinary teams including experimentalists, and demonstrate high-level communication skills in both written and spoken English. |
| Master Degree or equivalent |
| Master Degree or equivalent |
| Master Degree or equivalent |