Dr. Vibin Ipe Thomas

Assistant Professor
Email: [email protected]


  • 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

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.


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.


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
  • A Tunable Plasmonic Refractive Index Sensor with Ultrabroad Sensing Range for Cancer Detection
    S Sasi, SM Francis, J Jacob, VI Thomas
    Plasmonics, 1-13, 2021
  • Theoretical investigation into the mechanism of copper-catalyzed Sonogashira coupling using trans-1, 2-diamino cyclohexane ligand
    C Rajalakshmi, SS Jibin, R Sulay, S Asha, VI Thomas, G Anilkumar
    Polyhedron 193, 114869, 2021
  • LC-MS Analysis of P-Aminosalicylic Acid Under Electrospray Ionization Conditions Manifests a Profound Solvent Effect
    C Jisha, C Rajalakshmi, Z Zhaoyu, IT Vibin, BA Athula
    The Analyst, 2020
  • LC-MS analysis of p-aminosalicylic acid under electrospray ionization conditions manifests a profound solvent effect
    J Chandran, Z Zheng, VI Thomas, C Rajalakshmi, AB Attygalle
    Analyst 145 (15), 5333-5344, 2020
  • Modelling and synthesis of solution processable dibenzothiophene derivative for organic electronics
    SE George, VI Thomas, B James, P Augustine, C Rajalakshmi, P Manoj
    Materials Today: Proceedings 33, 1288-1292, 2020
  • Solvent dependent ESI-collisionally induced dissociation of protonated nitenpyram
    J Chandran, UK Aravind, C Rajalakshmi, VI Thomas, PT Nguyen, …
    International Journal of Mass Spectrometry 445, 116207, 2019
  • Theoretical probing of weak anion–cation interactions in certain pyridinium-based ionic liquid ion pairs and the application of molecular electrostatic potential in their ionic…
    A Joseph, VI Thomas, G Żyła, AS Padmanabhan, S Mathew
    The Journal of Physical Chemistry A 122 (1), 328-340, 2018
  • Paramagnetic ionic liquids for advanced applications: A review
    A Joseph, G Żyła, VI Thomas, PR Nair, AS Padmanabhan, S Mathew
    Journal of Molecular Liquids 218, 319-331, 2016
  • 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
  • Moderately Strong Phenols Dissociate by Forming an Ion-Pair Kinetic Intermediate
    R Iftimie, MH Tremblay, V Thomas, S Hetu, F de Lasalle, U Rivard
    The Journal of Physical Chemistry A 117 (51), 13976-13987, 2013
  • Concerted and sequential proton transfer mechanisms in water-separated acid–base encounter pairs
    V Thomas, U Rivard, P Maurer, A Bruhacs, BJ Siwick, R Iftimie
    The journal of physical chemistry letters 3 (18), 2633-2637, 2012
  • Elementary steps in aqueous proton transfer reactions: a first principles molecular dynamics study
    V Thomas
    Universite de Montreal (Canada), 2012
  • A computational study of ultrafast acid dissociation and acid–base neutralization reactions. II. The relationship between the coordination state of solvent molecules and…
    P Maurer, V Thomas, R Iftimie
    The Journal of chemical physics 134 (9), 094505, 2011
  • 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, 2010
  • 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, 2010
  • Equation Chapter 1 Section 1 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
  • 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, 2009
  • PHYS 472-Acid dissolution at ice surfaces.
    P Ayotte, R Iftimie, P Marchand, V Thomas
  • 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, 2008
  • PHYS 663-Spectral signatures and molecular origin of acid dissociation intermediates
    R Iftimie, V Thomas, P Ayotte
  • Theoretical probing of anion-cation interaction in 1-butylpyridinium based ionic liquids