Publications and Presentations:

Google Scholar Link                              Researcher ID/ORCID                       Publons  ID

• List of Publications:

1. Atomistic Insights into Structure–Morphology Relationships in Hydrated Poly(benzimidazolium) and Poly(bis-arylimidazolium) Ionene Membranes
   S. Dagar and A. P. Sunda*
   Mol. Syst. Des. Eng.,  2026, XX. Just Accepted [DOI: 10.1039/D5ME00224A]
    
2. Molecular Analysis of Vibrational and Structural Characteristics in Bi-thiazole Derivatives
   S. Dagar, V. Chaudhri, S. Yadav, R. Pundeer, A. P. Sunda*
   Discov. Chem., 2026, 3, 1. [DOI: 10.1007/s44371-025-00451-1]
    
3. Heteroatom-Rich Activated Carbon Nanofibre Cathode in Aqueous Acetate-Based Electrolyte Enables Enhanced Performance of Zn-Ion Hybrid Supercapacitors
   H. Gupta, S. Dagar, M. Hariram, R. Dev, P. Sharma, M. Kumar, A. P. Sunda,* D. Sarkar*
   J. Energy Storage, 2025, 137, 118681. [https://doi.org/10.1016/j.est.2025.118681]
      
4. Nanohexagonal NiCeO₂ for Al-Air Batteries: A Combined Experimental and DFT Study of ORR Activity
   S. T. Dharmalingam, P. Sharma, A. P. Sunda,  M. Minakshi,* and R. Sivasubramanian*
   ChemElectroChem, 2025, e202500274. [https://doi.org/10.1002/celc.202500274]
    
5. Effect of Anion in Zn-Based Aqueous Electrolyte on Electrochemical Performance of Prussian Blue Analogue
   A. Sethi, C. Rajeev, A. U. Kumar, P. Sharma, A. P. Sunda* and V. M. Dhavale* 
   Batteries & Supercaps, 2025, e202500488 [10.1002/batt.202500488]
    
6. Tailoring Ionic Liquid Properties via Amino Acid Anions: Structural Influence of Isoleucine, Methionine, and Serine Anions
   S. Yadav and A. P. Sunda*
   Phys. Chem. Chem. Phys., 2025, 27, 18586-18594. [10.1039/D5CP01985K]
    
7. Micelle-Assisted Electrodeposition of γ-MnO2 on Lead Anodes: Structural and Electrochemical Insights
   M. Minakshi,* R. Aughterson, P. Sharma, A. P. Sunda, K. Ariga, and L. K. Shrestha

   ChemNanoMat, 2025,  11(10), e202500270. [10.1002/cnma.202500270]
    

8. Front Cover:  Molecular Dynamics Simulations of Betaine‐Based Ionic Liquids: A Comparative Study of Scaled Versus Full Charge Model (ChemPhysChem 15/2025)
   S. Yadav and A. P. Sunda*
   ChemPhysChem, 2025 [10.1002/cphc.70060]
    
9. Molecular Dynamics Simulations of Betaine-based Ionic Liquids: A comparative study of Scaled versus Full Charge Model
   S. Yadav and A. P. Sunda*
   ChemPhysChem, 2025, 26 (15), e202500139.  [DOI: 10.1002/cphc.202500139] 
   Featured on the Journal Cover - click here
    
10. Molecular Insights of Hydrated Perfluoro Quaternary Ammonium Anion Exchange Membranes: Ionomer Structure and Hydroxide Ion-transport
    P. Sharma and A. P. Sunda*
    ACS Appl. Polym. Mater., 2025, 7 (3), 1886-1895.
     
11. Molecular insights into binary ionic melts of protic ionic liquid 1,2,4-triazolium methanesulfonate and methanesulfonic acid electrolyte
    S. Dagar, S. Liu, J. Luo,* and A. P. Sunda*
    J. Phys. Chem. B., 2025, 129, 1, 338–347.
     
12. The Future of Membrane Technology: Perspectives of Advanced Membrane Technology, 
    A. P. Sunda*  
    J. C. Bose J. Engineering, Technology and Sciences (JCBJETS), 2025, 1 (1), 1-14.
     
13. Assessing the Impact of Antisolvent-Regulated ZnCl₂ Water-in-Salt Electrolyte on Solvation Structure: A Multiscale Computational Validation for Aqueous Zn-ion Battery Application
    A. Sethi,   C. Rajeev,   A. U. Kumar,   P. Sharma,   A. P. Sunda*  and  V. M. Dhavale*
    J. Mater. Chem. A, 2024, 12, 23049-23058.
     
14. Hydroxide Ion Conduction through Viologen-based Covalent Organic Frameworks (vCOFs): An Approach towards the Advancement 
    P. Jhariat, Anil K. U, A. Warrier, A. P. Sunda, S. Das, S. Sarfudeen, V. M. Dhavale, and T. Panda*
    ACS Applied Materials & Interfaces, 2024, 16 (18), 23387-23395. ISSN: 1944-8244
     
15. Molecular Insights of Cu/Zn metal response to the Amyloid β-peptide (1-42)
    A. P. Sunda* and Anuj K. Sharma* 
    ACS Physical Chemistry Au, 2024, 4 (1), 57-66. ISSN: 2694-2445
     
16. Atomistic Simulations of Hydrated Sulfonated Polybenzophenone Block Copolymer Membranes
    A. P. Sunda*, Soni Singh, Sonia Yadav, and Raman K Singh* 
    ChemPhysChem, 2023, 24 (16), e202300104.  ISSN:1439-4235 
     
17. Selenium coordinated palladium(II) trans-dichloride molecular rotor as catalyst for site selective annulation of 2‐arylimidazo[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.   ISSN:1359-7345 
     
18. 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.  ISSN: 1463-9076
     
19. Nanoscale Defolding Influence of Polypeptide in Charge-Transfer Process through Organic-Inorganic Nano Hybrid System 
    P. Roy*, N. Kantor-Uriel, and A. P. Sunda* 
    Nanoscale, 2018, 10, 11143-11149. ISSN: 2040-3364
     
20. Thermal Phase Behaviour 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.  ISSN: 1463-9076
     
21. Ammonium-Based Protic Ionic Liquid Doped Nafion Membrane as Anhydrous Fuel Cell Electrolyte, 
    A. P. Sunda*
    J. Mater. Chem. A, 2015, 3, 12905-12912.  ISSN: 2050-7488
     
22. 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. ISSN: 1463-9076
     
23. 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. B, 2014, 118, 1831-1838.  ISSN: 15206106
     
24. 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 Advances, 2014, 4, 19746-19755.    ISSN: 20462069 
     
25. Molecular Dynamics Simulations of Side Chain Pendant of Perfluorosulfonic Acid Polymer Electrolyte Membrane,
    A. P. Sunda and A. Venkatnathan* 
    J. Mater. Chem. A, 2013, 1, 557-569.    ISSN: 20507488
     
26. Parametric Dependence on Shear Viscosity of SPC/E Water From Equilibrium and Non-Equilibrium Molecular Dynamics Simulations,
    A. P. Sunda and A. Venkatnathan* 
    Molecular Simulation, 2013, 39, 728-733. ISSN: 08927022
     
27. 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. ISSN: 1744683X
     
28. Atomistic Simulations of Structure and Dynamics of Hydrated Aciplex Polymer Electrolyte Membrane,
    A. P. Sunda, and A. Venkatnathan* 
    Soft Matter, 2012, 8, 10827-10836.  ISSN: 1744683X
     
29. 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]  ISSN: 01928651

*Corresponding Author

Books/Book Chapter:

• Chapter Title: "Advances in Electrolyte Materials for Battery: Status, Challenges and Outlook"
  Book: "Materials for Boosting Energy Storage: Recent Advances and Applications in Sustainable Energy Technologies"

  Author(s): Mehak Bhatia, Parul Sharma, and Anurag Prakash Sunda*  2024, Chapter 9 pp 195-223.
  DOI: 10.1021/bk-2024-1477.ch009

  ACS Symposium Series, Vol. 1477  eISBN: 9780841296855
   

• Chapter Title: "Advances in Environmental Applications of Metal-Organic Frameworks"

  Book: "Metal−Organic Frameworks for Environmental Remediation"

  Author(s): Anurag Prakash Sunda* and Sonia Yadav, 2021, Chapter 2 pp 25-52. 

  DOI: 10.1021/bk-2021-1395.ch002
  ACS Symposium Series Vol. 1395 ISBN13: 9780841297845 eISBN: 9780841297838​

Conferences:

Invited Lectures:

• Resource Person in Valedictory of Workshop on ‘RuSETUP: Empowering Rural Youth through Machine Learning’ at CCS Haryana Agricultural University Hisar, Haryana (@Bawal centre) held on 8–12 Sep 2025.
• Resource Person in FDP on 'Recent Advancement in Functional and  Smart Materials (RAFSM-25)' at Madan Mohan Malaviya University of Technology, Gorakhpur held on Feb. 3-7, 2025.
• International Conference on Renewable Energy and Sustainable Technologies (ICREST-2024) organised by Department of Applied Sciences and Humanities, Faculty of Engineering and Technology, Jamia Millia Islamia, (A Central University) New Delhi - 110025, India held on July 04-06, 2024. 
• Resource Person in FDP on 'Emerging Trends in Soft & Functional Materials (ETSF-23)' at Madan Mohan Malaviya University of Technology, Gorakhpur held on Dec. 12, 2023.
• 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 (organised by DST, New Delhi), Visvaniketan’s IMEET-Mumbai (Sept. 2013)
• 7th CRSI-RSC Symposium, IIT BHU-Varanasi (Jan. 2013) 

Oral presentations: 

• APA International Conference on Polymers for Advanced Technology (APA 2025) at Udaipur from 13th – 15th October. (An International Conference) 
• 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: 

• Joint Chemical Science RSC-CSJ symposium 2024: Materials for energy storage and conversion
  London, UK (Oct 31, 2024 to Nov 01, 2024)
• 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)