12th Workshop on Computational Chemistry and Its Applications (12th CCA)
part of The International Conference on Computational Science 
 11-13 June 2018, Wuxi, China

Workshop website: http://sites.uom.ac.mu/cca/


Description of Workshop

Computational chemistry uses computers to solve chemical problems. It uses theoretical methods implemented in software for computations. At the outset of the 21st Century, computational chemistry is leading to a wide range of possibilities usually interdisciplinary due to explosive increase in computer power and software capabilities. Computational chemistry is also integrating the chemistry curriculum.

The objectives of this workshop are to highlight the latest scientific advances within the broad field of computational chemistry in academia, industry and society.

This workshop will provide the opportunity for researchers coming from corners of the world to be on a single platform for discussion, exchanging ideas and developing collaborations. It will also be a suitable platform for researchers from different fields to meet so that ideas for new interdisciplinary research can emerge.

This will be the 12th workshop after being successful events in ICCS since 2003.

This workshop will consider only original work and the submissions will be selected after peer reviewing.

The accepted full manuscripts will be published in Procedia Computer Science.


Topics will include aspects of computational chemistry such as (but are not limited to:
(i) Methods: Force fields, semiempirical, ab initio, density functional theory
(ii) Applications: Kinetics, reaction mechanisms, catalysis, molecular properties, conformational analysis, thermodynamics, molecular dynamics
(iii) Research involving computational chemistry
(iv) Computational chemistry in chemical education
(v) Interdisciplinary computational research involving chemistry is specially invited


Ponnadurai Ramasami


Chemistry Group

Faculty of Science
Department of Chemistry
University of Mauritius


E-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.


Dr Hassan H. Abd Allah, Universiti Teknologi Malaysia, Malaysia

Prof Edet F. Archibong, University of Namibia, Republic of Namibia

Dr Paul Blowers, University of Arizona, USA

Prof Tore Brinck, Physical Chemistry Royal Institute of Technology, Sweden

Prof Ivan Cernusak, Comenius University, Slovakia                    

Prof Michelle Coote, Australian National University, Australia

Dr Hazel Cox, University of Sussex, UK                    

Prof John Dyke, University of Southampton, UK

Prof Tony Ford, University of Natal, South Africa

Prof Gernot Frenking, Fachbereich Chemie, Germany

Prof Roald Hoffmann, Cornell University, USA

Prof Rita Kakkar, University of Delhi, India

Dr Hans Peter Lüthi, ETH Zürich, Switzerland

Dr Jane S. Murray, Cleve Theo Comp, USA
Prof Cemal Parlak, Dumlupinar University, Turkey 

Prof Henry F. Schaefer III, University of Georgia, USA

Prof Alfredo Simas, Universidade Federal de Pernambuco, Brazil

Prof Zhigang Shuai, Tsinghua University, China

Prof Ajit J. Thakkar, University of New Brunswick Fredericton, Canada

Prof John Z. H. Zhang, New York University, USA

Prof Mark A. Zottola, University of Alabama Birmingham, USA




Prof Zhigang Shuai, Tsinghua University, Beijing, China

Title of talk
Negative Isotope Effect for Mobility in Organic Semiconductors: A Computational Prediction


Authors are invited to submit their papers, written in English, of up to 10 pages, presenting the results of original research or innovative practical applications relevant to the workshop topics.

Paper submissions should be done electronically, using submission system on page:


(the link will be available soon)

Be sure to select the correct workshop.

12th Workshop on Computational Chemistry and Its Applications

At least one author of an accepted paper must register and present the paper at the workshop.

One can also submit only an abstract for oral or poster presentation without the full paper.


Full paper submission: 31st Jan 2018

Notification of acceptance: 10th Mar 2018

Camera ready papers:31st Mar 2018


For information on conference venue and accommodation, registration and fees, please refer to the conference site.