Materials Research Lab
Materials Research Lab

Publications and Presentations:

Google Scholar Link 

Researcher ID/ORCID

Publons  ID

List of Publications:

  • Atomistic Simulations of Hydrated Sulfonated Polybenzophenone Block Copolymer Membranes

    A. P. Sunda*, Soni Singh, Sonia Yadav, Raman K Singh* 
    ChemPhysChem2023, 24 (16), e202300104. 

  • Selenium coordinated palladium(II) trans-dichloride molecular rotor as catalyst for site selective annulation of 2arylimidazo[1,2‐a]pyridines

    H. Joshi, N. Meena, S. Sharma, R. Bhatt, V. N. Shinde, A. P. Sunda, N Bhuvanesh and A. Kumar 
    Chem. Commun.2020, 56, 10223-26. [Contribution: Theoretical study only] 

  • Molecular Dynamics Simulations of Ammonium/Phosphonium-based Protic Ionic Liquids: Influence of Alkyl to Aryl Group
    A. Mondal* and A. P. Sunda* Phys. Chem. Chem. Phys., 2018, 20, 19268-19275. 
    UGC Journal No.: 30780    ISSN: 1463-9076
  • Nanoscale Defolding Influence of Polypeptide in Charge-Transfer Process through Organic-Inorganic Nano Hybrid System
    P. Roy
    *, N. Kantor-Uriel, and A. P. SundaNanoscale2018, 10, 11143-11149.
    UGC Journal No.: 37217    ISSN: 2040-3364
  • Thermal Phase Bahavior and Ion Hopping in 1,2,4-Triazolium Perfluorobutanesulfonate Protic Organic Ionic Plastic Crystals,
    A. Mondal, A. P. Sunda, and S. Balasubramanian* Phys. Chem. Chem. Phys.2016, 18, 2047-2053.
    UGC Journal No.: 30780    ISSN: 1463-9076
  • Ammonium-based Protic Ionic Liquid Doped Nafion Membrane as Anhydrous Fuel Cell Electrolyte,
    A. P. Sunda* J. Mater. Chem. A2015, 3, 12905-12912.
    UGC Journal No.: 24449    ISSN: 2050-7488
  • Atomistic Simulations of Ammonium-based Protic Ionic Liquids: Steric Effects on Structure, Low Frequency Vibrational Modes and Electrical Conductivity,
    A. P. Sunda*, A. Mondal, and S. Balasubramanian* Phys. Chem. Chem. Phys.2015, 17, 4625-4633.
    UGC Journal No.: 30780    ISSN: 1463-9076
  • Structure and Dynamics of Benzyl-NX3 (X=Me, Et) Trifluoromethanesulfonate Ionic Liquids,
    A. P. Sunda, V. M. Dhavale, K. Sreekumar and A. Venkatnathan* J. Phys. Chem. B2014, 118, 1831-1838.
    UGC Journal No.: 19193    ISSN: 15206106
  • Polymer Chain Length, Phosphoric Acid Doping and Temperature Dependence on Structure and Dynamics of ABPBI [poly(2,5-benzimidazole)] Polymer Electrolyte Membrane,
    M. More, A. P. Sunda, and A. Venkatnathan*  RSC Advances2014, 4, 19746-19755.

    UGC Journal No.: 23625    ISSN: 2046206
  • Molecular Dynamics Simulations of Side Chain Pendant of Perfluorosulfonic Acid Polymer Electrolyte Membrane,
    A. P. Sunda and A. Venkatnathan* J. Mater. Chem. A2013, 1, 557-569.

    UGC Journal No.: 24449    ISSN: 20507488
  • Parametric Dependence on Shear Viscosity of SPC/E Water From Equilibrium and Non-Equilibrium Molecular Dynamics Simulations,
    A. P. Sunda and A. Venkatnathan* Molecular Simulation2013, 39, 728-733.

    UGC Journal No.: 31597    ISSN: 08927022
  • A Molecular Investigation of Nanostructure and Dynamics of Phosphoric/Triflic Acid  Blends of Hydrated ABPBI [poly(2,5-benzimidazole)] Polymer Electrolyte Membrane,
    A. P. Sunda, M. More and A. Venkatnathan* Soft Matter
    2013, 9, 1122-1131.
    UGC Journal No.: 36323    ISSN: 1744683X
  • Atomistic Simulations of Structure and Dynamics of Hydrated Aciplex Polymer Electrolyte Membrane,
    A. P. Sunda, and A. Venkatnathan* Soft Matter2012, 8, 10827-10836.
    UGC Journal No.: 36323    ISSN: 1744683X
  • Molecular Dynamics Simulations of Triflic acid and Triflate Ions/Water Mixtures: A Potential Electrolyte Component in Fuel Cells,
    A. P. Sunda, and A. Venkatnathan* J. Comput. Chem. 2011, 32, 3319-3328. [Featured on the JCC cover]

    UGC Journal No.: 6877     ISSN: 01928651

*Corresponding Author



Books/Book Chapter:



Invited Lecture:

  • International Conference on Green Chemistry Solutions for Sustainable Future (ICGCSSF-2023), GITAM University Bangaluru held on Sept 20-22, 2023.   
  • International Conference (Virtual) ICRACS-2021, JCBose UST, YMCA Faridabad from July 14-16, 2021.
  • Vikram Sarabhai Space Centre (VSSC), Thiruvananthapuram (The lead Centre of ISRO) (Feb 12, 2020) and also attended Respond Review Program 2020 of ISRO (Feb 13-14, 2020).
  • National Conference: Energy and Environment (NCEE-2019) JNVU Jodhpur (March 9-10, 2019) 
  • Indian Institute of Science Education and Research (IISER), Mohali  (June 3, 2016)
  • EMN Meeting on Fuel Cells, Jeju Island, KOREA-ROK (May 23-27, 2016)
  • One Day Awareness workshop on Science Communication (organized by DST, New-Delhi), Visvaniketan’s IMEET-Mumbai (Sept. 2013)
  • 7th CRSI-RSC Symposium, IIT BHU-Varanasi (Jan. 2013) 

Oral presentations: 

  • APA Nanoforum-2022, Nanomaterials & Nanoengineering Feb 24-26, 2022 (International e-Conference)
  • NFM-2014, BITS-Pilani. (Nov.–2014) (A National Conference) 
  • Chemical Constellation Cheminar-2012, NIT-Jalandhar. (Sept. 2012) (An International Conference) 
  • 3rd Polymer Science Congress MACRO, IIT New-Delhi. (Dec. 2010) (An International Conference) 


Poster presentations: 

  • Theoretical Chemistry Symposium, BITS  Pilani  (Feb. 12-16, 2019) 
  • INSPIRE Faculty Interaction Meet (Chemcal Sciences & Material Sciences), KIIT University, Bhubaneswar, Odisha. (Jan 16-17, 2017)
  • Emerging Trends in Applied Chemical Sciences, National Symposium, Central University of Rajasthan (March–2016)
  • MD@50, An International Conference, JNCASR-Bengaluru. (Aug. 2014) 
  • Science festival, IISER-Pune. (Feb.–2011 & Feb. 2013) 
  • Theoretical Chemistry Symposium, IIT-Guwahati. (Dec. 2012) 
  • International Symposium on Material Education, Yashada-Pune. (Mar. 2011) 
  • RSC West India Ph.D. Symposium, University of Goa. (Sept. 2010)


Honorary work and workshops: 

  • Volunteer in MD@50, JNCASR-Bengaluru. (Aug. 2014) 
  • Volunteer in 1st Indo-US Research Fellowship Conclave at Pune. (Mar. 2013) 
  • Attended full agenda of ACS (American Chemical Society) on Campus event at National Chemical Laboratory-Pune. (Oct. 10, 2012)

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