Summer School/Workshop on Computational Chemistry

“Knowledge for Tomorrow – Cooperative Research Projects in Sub-Saharan Africa”

University of Mauritius, Mauritius, 29 September 2019 – 12 October 2019

Notice (22 July 2019):

Selection is completed. We received 258 applications and only 50 participants were selected due to budget limitations. In case you have not contacted, this means that your application was not successful.

Scope

Traditionally, chemistry is an experimental natural science, which calls for expensive laboratory equipment in order to carry out competitive research. Computational chemistry is a relatively new discipline because it requires sophisticated software and sufficient computational resources to deliver important scientific insight for experimentally relevant systems. Efficiently coded quantum chemical programs are now available and the speed of computational hardware has dramatically increased in the last decades. This contributed to the present situation, where chemical research developed to an experimental and theoretical discipline, where theoretical studies are an integral part of chemistry.

Aim

The aim of the summer school/workshop on Computational Chemistry is to enable participants from Sub-Saharan Africa to learn the theoretical basics of theoretical chemistry methods and their application in computational chemistry. This will help to initiate courses in computational chemistry at their home institutions and to conduct research using computational chemistry methods.

Overview

The summer school/workshop shall be divided in morning sessions - where the basic principles of computational chemistry are taught - and afternoon/evening sessions where the practical application of these principles is trained based on state-of-the-art computational chemistry software packages.

The following topics, which cover the most important aspects of computational chemistry, shall be presented and taught:

• Fundamental aspects of quantum chemistry

• Most important approximations of ab initio methods: Hartree-Fock approach, LCAO, basis sets, correlation energy

• Density Functional Theory: basics and modern developments

• Foundation of semiempirical methods and force-field; QM/MM

• Geometry optimization and transition state search

• Calculation of molecular properties: Vibrational frequencies, NMR spectra, excited states

• Analysis of the electronic structures, QTAIM, NBO, EDA

Benefits

There is nowadays essentially no area of chemical research without the use of modern computational methods. This holds for classical synthetic work in fundamental organic and inorganic chemistry as well as for presently highly important applications of chemical studies in areas such as material sciences, drug design, energy storage and photochemistry. Some of these topics are particularly relevant for Africa, which has specific challenges in terms of food supply, agriculture, medical treatment and energy shortage. There is urgent need to study within African countries the most efficient ways to solve the pressing problems and remedy the shortages and to develop practical and efficient ways to meet the requirements of the people. This can only be done by teaching the present and future teachers those methods and techniques, which are relevant for solving the most urgent problems. The universities are multipliers for the knowledge, which is necessary to help in advancing African countries.

A certificate of participation will be issued to all selected participants.

Application

Application opens on 1 April 2019. Applications must be submitted online.

The following criteria shall be applied for the selection:

1. Advanced PhD students, post-doctoral fellows, early career researchers and academics in the five years following completion of PhD (exemptions will be made, e.g. for career breaks, on a case-by-case basis)

2. Master level students may also apply

3. Proven knowledge of computational chemistry (courses, publications)

4. A personal motivation letter and two references with written statements by academic teachers supporting the application

Selected applicants will be provided with airfare, accommodation, airport transfers and meals. One laptop will also be offered to each selected participant. A registration fee of 400 Euro will be applicable and must be paid to confirm the registration.

Important Dates

Application opens 1 April 2019

Application closes 1 June 2019

Notification of acceptance 1 July 2019

Summer school/Workshop starts 29 September 2019

Summer school/Workshop ends 12 October 2019

Organisers

Gernot Frenking, Professor Emeritus, Philipps-Universität Marburg, Germany (frenking@chemie.uni-marburg.de)

Ponnadurai Ramasami, Professor in Computational Chemistry, University of Mauritius, Mauritius (p.ramasami@uom.ac.mu)

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