Dr. Prakash Muthuramalingam


Research Assistant Professor

Welcome to Computational Chemistry Research Laboratory (CCRL)!

Dr. M. Prakash completed his B.Sc., and M.Sc., in Chemistry from Madurai Kamaraj University, Madurai. He has graduated his Ph.D degree (2012) in Computational and Theoretical Chemistry under the supervision of Dr.V. Subramanian, Senior Principal Scientist, CSIR-Central Leather Research Institute(CLRI), Chennai. Before joining SRM, he has worked as a post-doctoral research associate at Université Paris-Est (CNRS-MSME) and Université Montpellier-II (CNRS-ICGM) France for 3 years under the European Union consortium projects (CAPZEO and M4CO2). Prior to this position he was working as a post-doctoral research assistant in Rice University, Texas, USA. He also worked in industrial collaborative project at IIT-Madras and DST Indo-EU (HYPOMAP) sponsored project at CSIR-CLRI for the investigation of ionic liquids (ILs) for electrolytes and hydrogen storage materials for energy applications, respectively. Currently, he is working as an Research Assistant Professor in Department of Chemistry and SRM Research Institute at SRM Institute of Science and Technology (formerly known as SRM University), Kattankulathur Campus, Tamilnadu.


  • Computational Materials Sciences (Carbon Capture and Energy Storage Materials)
  • Multiscale Modeling Studies on Water/Ionic Transport in Nanoporous Materials
  • Gas Adsorption, Separation and Diffusion Studies on Nanoporous and Composite Materials (MOFs/ZIFs and ILs)
  • Investigation of Non-Covalent Interactions in Molecular Clusters, Hydrated Clusters and Surfaces
  • Proton Transfer and Charge Transfer Models for Catalytic and Fuel Cell Applications
Computational Chemistry Research Laboratory (CCRL)

Dr. M. Prakash & Group Members:

Doctoral Students

1) Mr. S. Kamalakannan (From June 2017) - Investigation of Composite Materials for Energy Storage and CO2 Capture

2) Mr. K. R Maiyel Vaganan (From July 2017) - Noncovalent Interations in Clusters and Surface and Proton Transfer Modeling 

3) Ms. Anoopa Thomas (From Nov 2017) - ZIFs-Ionic Liquids BAsed Composite Materials for CO2 Capture and Separation

Master’s Degree Students

1) Ms. M. Ananthi (M.Sc. Chemistry, SRM Institute of Science and Technology (formerly known as SRM University) - May 2017)     

2)   --                   

  • R. Dahmani, S. Ben Yaghlane, S. Boughdiri, M. Mogren Al-Mogren, M. Prakash and M. Hochlaf, Insights on the Interaction of Zn2+cation with Triazoles: Structures, Bonding and Electronic Excitation and Applications. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2018 (Manuscript Accepted)
  • A. Ashwin, A. H. Arun Baby, M. Prakash, M. Hochlaf and P. M. Mareeswaran, A Combined Experimental and Theoretical Studies on p-Sulfonatocalix[4]arene Encapsulated 7-Methoxycoumarin. J.  Phys. Org. Chem. 2017 (Cover Article) (DOI: 10.1002/poc.3788)
  • M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw, M. Caruel, M. Lewerenz and S. Naili, Anisotropic Diffusion of Water Molecules at Hydroxyapatite Nanopores. Phys. Chem. Minerals 2017 44(7), 509 – 519.
  • M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw, M. Lewerenz, M. Caruel, and S. Naili, Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Appl. Surf. Science 2017, 

    418, 296 – 301.
  • D. di Tommaso, M. Prakash, T. Lemaire,  M. Lewerenz, N. H. de Leeuw, and S. Naili, Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical and Vibrational Properties of Water. Crystals. 2017, 7, 57.
  • M. Prakash and V. Subramanian, Ab Initio and Density Functional Theory (DFT) Studies on Triflic Acid with Water and Protonated Water. J. Mol. Mod. 2016, 22, 293.
  • R. Boulmene, M. Prakash and M. Hochlaf, Microscopic Investigations of Site and Functional Selectivity of Triazole for CO2 Capture and Catalytic Applications. Phys. Chem. Chem. Phys. 2016, 18, 29709-29720 (Back Cover Article)
  • R. Boulmene, K. Boussouf, M. Prakash, N. Komiha, M. M. Al-Mogren and M. Hochlaf, Ab Initio and DFT Studies on CO2 interacting with (Znq+Imidazole) (q=0, 1, 2) Complexes: Prediction of Charge Transfer Through σ or π Type Models. Chem. Phys. Chem. 2016, 17, 1−13.
  • M. Prakash, H. Jobic, N. Ramsahye, F. Nour, D. B. Daiane, C. Serre and G. Maurin, Diffusion of H2, CO2 and their Mixtures in the Porous Zirconium-Based Metal Organic Framework MIL-140A (Zr): A Combination of QENS Measurements and MD Simulations. J. Phys. Chem. C 2015, 119, 23978–23989.
  • K. Boussouf, R. Boulmène, M. Prakash, N. Komiha, M. Taleb, M. M. Al-Mogren and M. Hochlaf, Characterization of the Znq+-Imidazole (q = 0, 1, 2) complexes: DFTs vs. standard and explicitly correlated post Hartree-Fock methods. Phys. Chem. Chem. Phys. 2015, 17, 14417-14426.
  • D. D. Borges, M. Prakash, N. A. Ramsahye, P. L. Llewellyn, S. Surblé, P. Horcajada, C. Serre and G. Maurin, Computational Exploration of the Gas Adsorption on the Iron Tetra-carboxylate Metal-Organic Framework MIL-102. Mol. Simulations. 2015, 41, 1357-1370.
  • S. Dalbouha, M. Prakash, V. Timón, N. Komiha, M. Hochlaf and M. L. Senent, Explicitly Correlated Interaction Potential Energy Profile of Imidazole + CO2 Complex. Theo. Chem. Acc., 2015, 134, 63 1-10.
  • K. Boussouf, T. Khairat, M. Prakash, N. Komiha, G. Chambaud and M. Hochlaf Structure, spectroscopy and bonding within the Znq+-imidazolen (q = 0, 1, 2; n = 1 - 4) clusters and implications for ZIFs and Zn-enzymes. J. Phys. Chem. A 2015, 119, 11928−11940.
  • M. Prakash, G. Chambaud, M. M. Al-Mogren and M. Hochlaf, Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study, J. Mol. Mod. 2014, 20, 2534.
  • M. Prakash, K. Mathivon, D. M. Benoit, G. Chambaud and M. Hochlaf, Carbon Dioxide Interaction with Isolated Imidazole or Attached on Gold Clusters and Surface: Competition Between σ H-bond and π Stacking Interaction. Phys. Chem. Chem. Phys. 2014,16, 12503 – 12509.
  • M. Prakash, S. Navid and S. Rouzbeh, H2, N2 and CH4 Gas Adsorption in ZIF-95 and ZIF-100: Ab-initio Based Grand Canonical Monte-Carlo Simulations. J. Phys. Chem. C 2013, 117, 24407 – 24416.
  • S. Navid, M. Prakash and S. Rouzbeh, Toughness Governs the Rupture of Interfacial H-bond Assemblies at a Critical Length Scale in Hybrid Materials. Langmuir 2013, 29, 8154 – 8163.
  • M. K. Reddy, K. S. Reddy, M. Prakash and T. Narasimhaswamy, Synthesis and Characterization of Two Phenyl Ring Core-Based Thiophene Mesogens. Mol. Cryst. Liq. Cryst., 2013, 582, 1 – 14.
  • M. K. Reddy, K. S. Reddy, K. Yoga, M. Prakash, T. Narasimhaswamy, A. B. Mandal, N. P. Lobo, K. V. Ramanathan, D. S. S. Rao and S. Prasad, Structural Characterization and Molecular Order of Rod-Like Mesogens with Three and Four Ring Core by XRD and 13C NMR Spectroscopy. J. Phys. Chem. B 2013, 117, 5718 – 5729.

Publications in PhD: 

  • K. Gopalsamy, M. Prakash, R. Mahesh Kumar and V. Subramanian, Density Functional Studies on the Hydrogen Storage Capacity of Boranes and Alanes Based Cages.Int. J. Hydrogen Energy 2012, 37(12), 9730 – 9741.
  • N. P. Lobo, M. Prakash, T. Narasimhaswamy and K. V. Ramanathan             Determination of 13C Chemical Shift Anisotropy Tensors and Molecular Order of 4-Hexyloxybenzoic Acid. J. Phys. Chem. A 2012, 116, 7508 – 7515.
  • P. Muthu Mareeswaran, M. Prakash, V. Subramanian and S. Rajagopal, Recognition of Aromatic Amino Acids and Proteins with p-Sulfonatocalix[4]arene-A Luminescence and Theoretical Approach.J.  Phys. Org. Chem. 2012, 25, 1217 – 1227. (Most-Accessed Article in 2012-2013)
  • J. P. Lebanon, M. Prakash and Aruna Dhathathreyan, Role of Chain Length and Spacers in the Organization of Long Chain Schiff Base Compounds at Air/Water and Solid/Liquid Interfaces. Thin Solid Films, 2011, 519(16), 5616 – 5622.
  • M. Prakash, and V. Subramanian, Structure, Stability and Spectral Signatures of Monoprotic Carborane Acid –Water Clusters (CBWn, Where n= 1 – 6). Phys. Chem. Chem. Phys., 2011, 13, 21479 – 21486.
  • M. Prakash, M. Elango, and V. Subramanian, Adsorption of Hydrogen Molecules on the Alkali Metal Ion Decorated Boric Acid Clusters: A Density Functional Theory Investigation. Int. J. Hydrogen Energy, 2011, 36(6), 3922 – 2931.
  • M. Prakash, K. Gopalsamy, and V. Subramanian, Studies on the Structure, Stability, and Spectral Signatures of Hydride Ion – Water Clusters. J. Chem. Phys. 2011, 135, 214308.
  • S. J. Ananthakrishnan, N. Somanathan, M. Prakash, V. Subramanian and A. B. Mandal, Studies on Föster Resonance Energy Transfer in Blends of Thienylene Vinylenes for White Light Emitting Diodes. Nanosci. Nanotechnol. Lett. 2010, 2(3), 231 – 234.
  • A. Mandal, M. Prakash, R. M. Kumar, R. Parthasarathi and V. Subramanian, Ab Initio and DFT Studies on Methanol−Water Clusters. J. Phys. Chem. A 2010, 114, 2250 – 2258. (Most-Read Article in 2010)
  • M. Prakash, V. Subramanian, and S. R. Gadre, Stepwise Hydration of Protonated Carbonic Acid: A Theoretical Study J. Phys. Chem. A 2009, 113, 12260 – 12275.
  • M. Prakash, K. Gopalsamy, and V. Subramanian, Benzene−Water (BZWn (n = 1 − 10)) Clusters. J. Phys. Chem. A 2009, 113, 13845 – 13852.

Papers Presented in Symposiums and Conferences:

  • Poster Presentation at biennial International Conference organized by SRM University Chennai (ICONN-2017) August 2017.  Title: Theoretical Studies on Protonated POSS-Water Clusters for Fuel Cell Applications 
  • Poster Presentation at Asian Consortium on Computational Materials Science Theme Meeting (ACCMS-TM 2016) 22nd – 24th September, 2016 SRM University Chennai.  Title: Diffusion of Water Molecules in Bone Nanopores: A Molecular Dynamics Simulations Approach
  • M. Prakash et al., “Possibility of Anisotropic Water and Ionic Diffusion in Bone Nanopores: A Molecular Dynamics Study” European Society of Biomechanics (ESP-2016) Lyon, France July 2016.
  • M. Prakash et al., "Molecular Dynamics Simulation Studies of Water and Ion Transport in Bone Interfaces. A Focus on Anisotropic Diffusion” Second CCPBioSim/CCP5 Multiscale Modelling Conference, Manchester UK,April 2016.
  • R. Pillai, and M. Prakash et al., " Highly Selective CO2 Capture by Small Pore MOFs Assessed by Real Co-adsorption Measurements and Molecular Simulations “ 1stEuropean Conference on Metal Organic Frameworks and Porous Polymers, Potsdam, Berlin, Germany,October 2015.
  • M. Prakash et al.,  “Diffusion of Guest Molecules in Small Pore MOFs: A Combination of QENS Experiments and MD Simulations” Molecules in Motion (MOLIM-2015) 1stGeneral meeting Paris, FranceAugust, 2015.
  • P. L. Llewellyn et al., “Computational Exploration of a Novel Series of Small-pore MOFs for CO2“Characterization of Porous Materials: from Angstroms to Millimeters Florida, USAMay, 2015.
  • M. Prakash et al., “Computational Exploration of a Novel Series of Small-Pore MOFs for CO2Capture “ Groups of French Zeolites (GFZ) March, 2015, Saint-Valery-sur-Somme, France.
  • M. Prakash et al.,“Ab Initio Investigations of the Interaction of Imidazole (Im) - CO2 Complexes at Gold Clusters and Surfaces”MSMJ-2013, Berlin, Germany October, 2013.
  • M. Prakash and V. Subramanian,“Material Design For The Fuel Cell Applications: Carborane Acid – Water Clusters”Introduction to Gaussian: Theory and Practice, CSIR-CLRI Chennai, India, January 2012.
  • S. J. Ananthakrishnan, N. Somanathan, M. Prakash, et al.,“Copolymers of Thienylene Vinylenes For Complimentary Color Mixing” LERIG 2011, CSIR-CLRI, Chennai, February2011 
  • M. Prakash, K. Gopalsamy, and V. Subramanian, “Evaluation of Various Density Functional Theory for Hydride Ion – Water Clusters (HWn (n = 1 – 8)” Theoretical Chemistry Symposium (TCS-2010) IIT- Kanpur, India, December2010.
  • S. J. Ananthakrishnan, N. Somanathan, M. Prakash, et al.,“Copolymers of Thienylene Vinylenes for White LEDs” Plastic Electronics Dresden, Germany, October2010.  
  • M. Prakash, M. Elango, and V. Subramanian, “A DFT Study of Hydrogen Storage Capacity on Alkali-Coated Boric Acid Buckyball” International Symposium of Molecules and Materials (OMAM-2009) IISER-Kolkata, India, December2009.
  • M. Prakash, M. Elango, V. Subramanian, N. Sathyamurthy, and S. R. Gadre, “Bowls, Balls, Sheets, Rings and Tubes from Aluminium Trihydroxide Clusters” Theoretical Chemistry symposium (TCS-2009) and Discussion Meeting On Theoretical Chemistry, IISc, Bangalore, India, January 2009.

Work in Progress: 

  • M. Prakash, L. Brochard, T. Lelièvre and M. Hochlaf, “Gas Adsorption and Diffusion Studies on Zeolitic Imidazolate Frameworks Using Ab Initio Based GCMC and MD Simulations”J. Phys. Chem. 2018
  • M. Prakash, and P. M. Mareeswaran, “Experimental and Theoretical Studies of Various Inclusion Complexes:" J. Phys. Chem. 2018
  • M. Prakash, and M. Hochlaf, “CO2 Capture Through Self-Assembled Monolayer’s of Imidazole Using First Principle Approach” J. Phys. Chem. 2018
  • M. Prakash, V. Subramanian and S. R. Gadre, “Hydrogen Bonded Nanoclusters for Energy Storage Appliications” J. Phys. Chem. 2018
  • M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw and S. Naili, "Diffusion of Water Molecules in Hydroxyapaptite Nanopores: A Molecular Dynamics Simulation Approach”.
  • M. Prakash,P. L. Llewellyn and G. Maurin, "Computational Exploration of a Novel Series of Small-pore MOFs for Storage and Selectivity".
  • M. Prakash, H. Jobic, P. L. Llewellyn, C. Serre and G. Maurin, "Adsorption and Diffusion Studies on MIL-140 A Br Using Molecular Dynamics Simulations ".

Courses Taught

CY101 – B.Tech. (Chemistry)

UCY15E01 – Industrial  Chemistry

UCY15E84 – Molecular Modeling & Drug Design

Open Positions in Computational Chemistry Research Laboratory (CCRL):

Applications for postdoctoral positions in Computational/Theoretical Chemistry from motivated students/researchers are welcome.


1) Multiscale modeling studies on composite materials for gas storage/separation and catalysis application 

2) Noncovalent Interactions in Molecular Clusters and Surafaces 

Interested candidates can directly send your research interest and updated CV to Dr. M. Prakash (prakash.mt@ktr.srmuniv.ac.in)


Principal Investigator

Dr. Prakash Muthuramalingam

Research Assistant Professor

Department of Chemistry and Research Institute,

Room NO: 1221, 12th Floor, Central Library Building,

SRM Institute of Science and Technology (formerly known as SRM University), Kattankulathur,

Tamil Nadu, India. PIN: 603203


Phone: +91 75502 38008