Chemistry Faculty

Dr. Vibin Ipe Thomas

Assistant Professor

Education: BSc., MG University, 2003
MSc., MG University, 2005
Ph.D., University of Montreal, 2012
Post-doc, Stanford University, USA, 2013-14

Area of Specialization: Physical, Theoretical, Computational

Email: vibin@cmscollege.ac.in

Awards & Recognition:

Adjunct Faculty at Advanced Molecular Materials Research Center (AMMRC), MG University

Visiting Professor, Institute for Intensive Research in Basic Sciences (IIRBS), MG University

Modern theoretical methods combined with advanced scientific computing have transformed our ability to perform modeling and simulation studies of key processes like proton and electron transfer reactions in chemistry, material science and biology that generate realistic results with full atomic resolution.

Research efforts in my group revolves around understanding elementary proton and electron transfer reactions through state-of-art computer simulations. Proton transfer reactions are mainly studied using state-of-art ab initio molecular dynamics simulations, including a DF-QM method (for studying the acid base reaction and to compare with the experimental photo-acid ultrasft spectroscopic investigations), ab initio-centroid molecular dynamics simulations (to include nuclear quantum effects), Ring polymer molecular dynamics simulations (to include nuclear quantum effects), hybrid QM/MM Molecular dynamics simulations. The electron transfer reactions are mainly investigated using surface hopping technique.

Proton Transfer investigations in Biological System.

Focus: Understanding the microscopic proton transport mechanism in biological Membranes

Proton transport in proteins through proton channels is very important for sustaining life. A crucial example is M2 proton channel of influenza A virus, which is a prototype for a class of viral ion channel known as viroporines, conduct acid gated proton along a chain of water molecule and ionisable side chains. This enables the hydrogen ions to enter the viral particles. This proton channel plays a crucial role in enabling the virus to infect and replicate in other processes as illustrated by many experimentalists. The importance of the investigation of proton channels in influenza A proton channel can be understood by the fact that a mutation in the M2 proton channel, Ser31 to Asn is responsible for the drug resistance of the recent HINI swine flu epidemic as the drug was targeting on blocking the proton transfer pathway. A detailed molecular level understanding of the proton transport in M2 proton channel will not only provide information about the Influenza virus infection process by also provide rich source of information on the proton transfer through biological membranes.

M2

Electron Transfer Investigations

Focus: Develop and apply computational tools for studying the electron transfer dynamics in dye-sensitized solar cells

In the last 50 years bulk silicon solar cells, developed to convert sunlight in electric energy, have guaranteed an efficiency of nearly 20%; nevertheless, because of the huge cost, a large-scale development of this technology is still unavailable. It is therefore of great interest to explore whether comparable photovoltaic efficiencies can be achieved using different types of materials that are inexpensive and have the potential for global-scale production. A significant breakthrough was the invention of dye-sensitized solar cells (DSSC) by O'Regan and Grätzel. DSSSC, also known as Grätzel cells, are based on an appropriate photosensitized molecule adsorbed on a semiconductor, generally a metal oxide such as TiO2. The efficiency of such organic DSSC is a topic of paramount importance, from both the fundamental research and especially from application standpoint.

solar

We study the factors that control electron injection, in order to design dyes that provide rapid electron injection and make efficient solar cells.

CH103 Group Theory and Quantum Chemistry

CH2C07 Chemical Bonding and Computational Chemistry

CH4EO3 Advanced Physical Chemistry

1. Spectral signatures and molecular origin of acid dissociation intermediates

R Iftimie, V Thomas, S Plessis, P Marchand, P Ayotte

Journal of the American Chemical Society 130 (18), 5901-5907, 22, 2008

2. Toward Understanding the Dissociation of Weak Acids in Water: 1. Using IR Spectroscopy to Identify Proton-Shared Hydrogen-Bonded Ion-Pair Intermediates†

V Thomas, R Iftimie

The Journal of Physical Chemistry B 113 (13), 4152-4160, 14, 2008

3. On the Formation of Proton-Shared and Contact Ion Pair Forms during the Dissociation of Moderately Strong Acids: An Ab Initio Molecular Dynamics Investigation

V Thomas, P Maurer, R Iftimie

The Journal of Physical Chemistry B 114 (24), 8147-8155, 10, 2010

4. A computational study of ultrafast acid dissociation and acid-base neutralization reactions. I. The model

P Maurer, V Thomas, U Rivard, R Iftimie

The Journal of chemical physics 133 (4), 044108, 8, 2010

5. A computational study of ultrafast acid dissociation and acid–base neutralization reactions. II. The relationship between the coordination state of solvent molecules and concerted versus sequential acid dissociation

P Maurer, V Thomas, R Iftimie

The Journal of chemical physics 134 (9), 094505, 6, 2011

7. Concerted and Sequential Proton Transfer Mechanisms in Water-Separated Acid–Base Encounter Pairs

V Thomas, U Rivard, P Maurer, A Bruhács, BJ Siwick, R Iftimie

The Journal of Physical Chemistry Letters 3 (18), 2633-2637, 4, 2012

8. Moderately Strong Phenols Dissociate by Forming an Ion-Pair Kinetic Intermediate

R Iftimie, MH Tremblay, V Thomas, S Hétu, F de Lasalle, U Rivard

The Journal of Physical Chemistry A 117 (51), 13976-13987, 1, 2013

9. Donor–Bridge–Acceptor Proton Transfer in Aqueous Solution

U Rivard, V Thomas, A Bruhacs, B Siwick, R Iftimie

The Journal of Physical Chemistry Letters 5 (18), 3200-3205, 2014

10. Elementary steps in aqueous proton transfer reactions: a first principles molecular dynamics study

Vibin Thomas

University of Montreal, 2013

https://papyrus.bib.umontreal.ca/xmlui/handle/1866/9116

11. Spectroscopic, structural and electronic properties of acid dissociation intermediates in water

R Iftimie, V Thomas, A Buin, P Ayotte

GEOCHIMICA ET COSMOCHIMICA ACTA 74 (12), A442-A442, 2010

12. Acid dissolution at ice surfaces.

P Ayotte, R Iftimie, P Marchand, V Thomas

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 237, 2009

13. Spectral signatures and molecular origin of acid dissociation intermediates

R Iftimie, V Thomas, P Ayotte

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235, 2008

Conferences

Oral Presentations

Conference for National Science Day, Dewasom Board College, Kottayam, India (2015)?Chemistry and Physics Departments Joined Conference for National Science Day; Kannur University, India (2014)?

CMS College, Kottayam, India (2014)?International Research Conference on Advanced Techniques in Chemistry (IRCATC 2014) ; Kochi, India?

National Seminar on Recent Advances in Photochemistry (NSPC 2013) ; Cherthala, Kerala, India

Centre for research in Molecular Modeling Annual Symposium, Montreal, Canada (2012)?GCOE Symposium, University of Tokyo, Japan (2011)?Chemistry and Biochemistry Conference, University of Concordia, Montreal, Canada (2008)

Centre for research in Molecular Modeling Annual Symposium, Montreal, Canada (2008) Graduate seminar, University of Montreal, Canada (2008)

Poster Presentations

Simulations numériques en chimie et biochimie, ACFAS conference , Montreal, Canada (2012)

GCOE Symposium, University of Tokyo, Japan (2011)?Chemistry and Biochemistry Conference, University of Concordia, Montreal, Canada (2010)

Centre for research in Molecular Modeling Annual Symposium, Montreal, Canada (2010)?Centre for research in Molecular Modeling Annual Symposium, Montreal, Canada (2009)

Chemistry and Biochemistry Conference, University of Concordia, Montreal, Canada (2009)

Seventh Canadian Computational Chemistry Conference (CCCC7), Dalhousie University in Halifax, Nova Scotia, Canada (2009)

Chemistry and Biochemistry Conference, University of Concordia, Montreal, Canada (2007)