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Name : Ayan Datta

Department : School of Chemical Sciences
Designation : Senior Professor
Contact : +91 33 2473 4971 (Ext:2105)
Email : spad@iacs.res.in


Home

Our group focuses on an unified understanding of phenomena at various length and time scales using techniques based on ab-initio and extended quantum mechanical methods. This group has contributed towards two – dimensional systems like silicene and other graphene analogues and provided a relationship between electronic structure and ground state properties. We study various aspects of both homogeneous and
heterogeneous catalysis and examine the role of metal particles. Quantum mechanical tunneling including carbon tunneling is investigated in various chemical transformations. Modeling of terahertz (THz) spectra of crystal polymorphs is studied through solid – state DFT phonon calculations. Optoelectronic properties of organic molecules for Singlet Fission is actively pursued for extremely high LED efficiency. Dynamical behavior of these systems at finite temperatures are captured using approximate methods like ab-initio MD or classical MD or even reactive MD depending on the time-scale of the chemical or physical phenomenon of interest. Recent interest have been to study solvent phase exfoliation of two-dimensional materials from their bulk van der Waals state of aggregation. One of our long-term interest lies in exploring rare and unusual interactions in chemistry like nc-2e bonds or ultrashort H...H non-bonded contacts and even hypervalent species in constained environments. While, these structures have at best, fleeting existence at ambient conditions many new phases of molecules/solids remain yet to be discovered particularly in the emerging area of high pressure chemistry.

Though computational chemistry is evolving and improving, we do realize that quantitative numbers are model dependent. Hence, most importantly, to gain a qualitative picture, we are always eager to work very closely with experimentalists to refine, reframe and even refute predictions.

Recent Research News
Electronegativity Controls the Stability of High Entropy Alloys, latest work by R. A. Oshiya from our group J. Am. Chem. Soc. 2024.
Elected as Fellow of the West Bengal Academy of Science and Technology (WAST) 2024.
Joined as Associate Editor, Journal of Chemical Science, Indian Academy of Sciences. from January, 2024.
Microwave synthesis of molybdenene from MoS2, Nature Nanotechnology, 2023! in collaboration with Dr. P. Kumar, Univ. of Newcastle.
Designing Site Specificity in the Mechanochemical Cargo Release of Small Molecules, Ankita Das and Ayan Datta*, J. Am. Chem. Soc. 2023, 145, 13484–13490
Graphene analogues like T-graphene and tri-graphene are predicted to show very high negative thermal expansion. They
contract on heating! J. Am. Chem. Soc.-2022 (10.1021/jacs.2c05942)
At 2 GPa, a four coordinated Fe(II) complex, Fe(CO)4 becomes square-planar with d8 configuration! (Inorg. Chem, 2022)
Post-transition state dynamics of ring-opening and N-inversion (Chem. Sci. 2022)
Molecular stiching of small fragments to produce massive 2D surfaces using Kinetic Monte-Carlo simulations and DFT, J.
Phys. Chem. Lett.
2021, 12, 5, 1396–1406
Our recent research on Ultralong C-C bonds has appeared in JACS in Feb-2020 (DOI: https://pubs.acs.org/doi/10.1021/j
acs.0c00181)
Alongwith the group of Prof. Vivek Poshittiwar, we found the mechanism of CO2 conversion to methane on Defective Nan
osilicon (PNAS, 2020, doi: 10.1073/pnas.1917237117)
Ayan Datta awarded the B. M. Birla Science Prize for 2017 in Chemical Sciences.
Strain Induced Topological Insulators in Methyl Decorated SiGe Films JPC Young Scientists Issue J. Phys. Chem. C, 12
2, 25127 (DOI: 10.1021/acs.jpcc.8b08485)
Ayan Datta awarded the DST-SERB Distinguished Investigator Award (DIA) 2019.


Academic Profile

  • BSc.Chemistry Honours (1998-2001) Ramakrishna Mission Vivekananda Centenary College, University of Calcutta, India.
  • Integrated PhD (2001-2006): Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, India.
  • Postdoctoral Research Associate (2007-2008): Department of Chemistry, University of North Texas, USA.
  • Assistant Professor, School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram (2009-2012).
  • Assistant Professor, Indian Association for the Cultivation of Science, Kolkata (2012- 2014).
  • Associate Professor, Indian Association for the Cultivation of Science, Kolkata (2014- 2018).
  • Professor, Indian Association for the Cultivation of Science, Kolkata (2018 Onwards).


Group



Present Members

Adrish Das

JRF
M.Sc (Visva-Bharati University)
Materials Discovery Under High Pressure.
scsad2904@iacs.res.in
Shovan Das

SRF
M.Sc (Presidency University)
DFT Study of Molecular Transformation Under Pressure.
cssd2331@iacs.res.in
Pranab Gain

SRF
M.S (IISER - Bhopal)
High Pressure Chemistry, Crystal Structure Prediction
sppg2@iacs.res.in
Partha Mondal

SRF
M.Sc (IISER Bhopal)
DST-INSPIRE
Molecular Catalysis
cspm2072@iacs.res.in
Ankita Das

SRF
M.Sc (Visva-Bharati University)
Quantum Mechanical Tunneling.
csad2329@iacs.res.in
Chandralekha Hajra

SRF
M.Sc (Visva-Bharati University)
Study of Reaction Dynamics
csch2281@iacs.res.in
Soumya Mondal

SRF
M.Sc (IIT Madras)
Thermal Expansion and Thermal Conductivity of Materials.
cssm2330@iacs.res.in
Oshiya RA

SRF
M.Sc. (Pondicherry University)
M.L. in Catalysis
oshiya.ra@gmail.com
Anupam Ghosh

SRF
M.Sc (Burdwan University)
Molecular Dynamics Simulations of Biomolecules in presence of 2D Materials
mcsag2053@iacs.res.in
Dr. Sucharita Mandal

Research Associate
M.Sc (Visva-Bharati University) Single Atom Catalyst, Heterogeneous Catalysis
spsm3@iacs.res.in
Dr. Arun K Pal

Research Associate
PhD (IIT Bombay)
Computational Molecular Photochemistry.
scsakp1883@iacs.res.in
Dr. Moumita Mukherjee

Research Associate
PhD (IACS, KOLKATA)
Heterogeneous Catalysis.
msmm@iacs.res.in

Alumni
Dr. Rajkumar Jana

Alumni
M.S (JNCASR)
PhD (IACS)
2D Materials for Fuel - Cell and Water Splitting Applications
sprj@iacs.res.in
Current Position: Post Doctoral Fellow at University of Minnesota.
Dr. Nilangshu Mandal

Alumni
M.Sc (IACS, University of Culcutta)
PhD (IACS)
Reaction Dynamics and Catalysis
stnm@iacs.res.in
Current Position: Post Doc at Max-Planck-Institut.
Dr. Titas Kumar Mukhopadhyay

Alumni
M.Sc (IACS, University of Calcutta)
PhD (IACS)
Molecular Dynamics Investigations of 2D Material - Biomolecule Interactions
Current Position: Geo-Scientist at Geological Survey of India.
Dr. Tamiru Teshome

Alumni
PhD (IACS)
M.Sc
Computational investigations of 2D Topological Insulators
Current Position: Assistant Prof. at Addis Ababa Science and Technology University (AASTU), Ethiopia.
Dr. Rameswar Bhattacharjee

Alumni
M.Sc (IIT Guwahati)
Understanding Chemical Reactions through various computational tools
Current Position: Post Doc at Georgetown University.
Dr.Sharmistha Karmakar

Alumni
M.Sc (IIT Kanpur)
Ph.D
Effect of Quantum Mechanical Tunneling on Chemical Transformations
Current Position: Idaho National Lab.
Dr. Kalishankar Bhattacharyya

Alumni
M.Sc (Visva-Bharati University)
Photophysical investigations of Organic Chromophores and implication in Singlet Fission
Current Position: Assistant Prof. (Department of Chemistry), IIT Guwahati.
Dr. Chandra Chowdhury

Alumni
M.Sc (Visva-Bharati University)
2D materials for Energy Storage, Photocatalysis and Fuel - Cell Applications
Current Position: Post Doctoral Fellow at Karlsruhe Institute of Technology.
Dr. Saied Md. Pratik

Alumni
PhD(IACS)
Salt-co-crystalequilibriuminsolids
Dr. A. Nijamudheen

Alumni
PhD(IACS)
Computational Gold Catalysis. Current Position: Post Doc at Oxford University.


Publication

    
  • Role of Electronegativity on the Elemental Diversity in Hgh-Entropy Alloys. R. A. Oshiya, B. Verghese, Ayan Datta*, J. Am. Chem. Soc. 2024, 146, 17995 - 18001. 
  • First-principles Design of Heavy-atom-free Singlet Oxygen Photosensitizers for Photodynamic Therapy. A. K. Pal, Ayan Datta*, J. Chem. Phys. 2024, 160, 164720.
  • Pressure Induced Alteration and Stabilization of Intermolecular Stacking in Square-Planar Osmium Tetracarbonyl. Shovan Das, A. K. Pal, Ayan Datta. ChemPhysChem 2024, 25, e202300720. 
  • Computational Assessment of the Biocompatibility of Two-Dimensional G-C3N3 toward Lipid Membranes. A. Ghosh, T. K. Mukhopadhyay, Ayan Datta. ACS Appl. Mater. Interfaces.  2024, 16, 7, 8213–8227. 
  • Evidence for Exclusive Direct Mechanism of Urea Electro-Oxidation Driven by in Situ-Generated Resilient Active Species on a Rare-Earth Nickelate. N. N. Rao,  A. Chandraraj, M. Mukherjee, S. Roy, A. Tayal, Ayan Datta, N. John. ACS Catal.2024, 14, 2, 981–993.     
  • Effect of the Cyano Group on Colour-Tunability of Aryl-Substituted Buta-1,3-Diene Based Solid-State Emissive Copolymers. P. Pal, Ayan Datta, S. Mukherjee, A. Perumal, S. Malik. J. Mater. Chem. C, 2023, 11, 16594-16604.        
  • Screening 2D Materials for Their Nanotoxicity toward Nucleic Acids and Proteins: An In Silico Outlook. T. K. Mukhopadhyay, A. Ghosh, Ayan Datta. ACS Phys. Chem Au 2024, 4, 97 - 121.   
  • Supramolecular Barrel-Rosette Ion Channel Based on 3,5-Diaminobenzoic Acid for Cation-Anion Symport. S. Chattopadhayay, A. Ghosh, T. K. Mukhopadhyay, R. Sharma, Ayan Datta, P. Talukdar. Angew. Chem. Int. Ed Engl. 2023, e202313712.    
  • Low Potential CO2 Reduction by Inert Fe(II)-Macrobicyclic Complex: A New Concept of Cavity Assisted CO2 Activation. P. Sarkar, S. Sarkar, A. Nayek, N. N.  Adarsh, A. K. Pal, Ayan Datta, A. Dey, P. Ghosh. Small 2023, e2304794.     
  • Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates. S. Dey, A. K. Pal, M. Upadhyay, Ayan Datta, D. Ray. J. Phys. Chem. B 2023, 127, 45, 9833–9840.
  • Dual Single-Atomic Co–Mn Sites in Metal–organic-Framework-Derived N-Doped Nanoporous Carbon for Electrochemical Oxygen Reduction. G. Dey, R. Jana, S. Saifi, R. Kumar, D. Bhattacharyya, Ayan Datta, A. S. K. Sinha, A. Aijaz. ACS Nano 2023, 17, 19, 19155–19167.
  • Autonomous Self-Healing Organic Crystals for Nonlinear Optics. S. Mondal, P. Tanari, S. Roy, S.  Bhunia, R. Chowdhury, A. K. Pal, Ayan Datta, B. Pal, C. M. Reddy,  Nat. Commun. 2023, 14 (1), 6589.   
  • Microwave synthesis of molybdenene from MoS2, T. K. Sahu, N. Kumar, S. Chahal, R. Jana, S. Paul, M. Mukherjee, A. H. Tavabi, Ayan Datta, R. E. Dunin-Borkowski, I. Valov, A. Nayak, P. Kumar, Nature Nanotechnol. 2023. https://doi.org/10.1038/s41565-023-01484-2
  • Role of Momentum Matching in Increasing the Curie Temperature for Ferroelectricity in Host–Guest Complexes, S. Mandal, T. K. Mukhopadhyay, Ayan Datta*, J. Phys. Chem. C 2023, 127, 18206–18212.
  • Probing the Evolution of Active Sites in MoO2 for Hydrogen Generation in Acidic Medium. 
  • C. Alex
  • R. Jana
  • V. Ramakrishnan
  • M. Kovilakath
  • Ayan Datta
  • Neena S. John*
  • , A. 
  • Tayal. 
  • ACS Appl. Energy Mater. 2023, 6, 5342–5351.   
  • Redox-Triggered Activation of Heavy-Atom-Free Photosensitizer and Implications in Targeted Photodynamic Therapy, T, Banerjee, K. Dan, Arun Kr. Pal, Ayan Datta, S. Ghosh, ACS Macro Lett. 2023, 12, 7, 928–934.
  • First-principles Calculations Reveal Frictional Advantage for C2N/C6N6 van der Waals Heterostructures, M. Mukherjee, S. Mandal, Ayan Datta*, Chemistry - An Asian J. 2023, 18, e202300525.

  • London Dispersion Interactions Imitate Pressure for Molecular Crystals, Shovan Das, Ayan Datta*, J. Phys. Chem. Lett. 2023, 14, 6355 - 6360.

  • Designing Site Specificity in the Mechanochemical Cargo Release of Small Molecules, Ankita Das and Ayan Datta*, J. Am. Chem. Soc. 2023, 145, 13484–13490.

  • Electrocatalytic Reduction of Nitrogen to Ammonia Using Tiara-like Phenylethanethiolated Nickel Cluster, M. P. Maman, T. Gurusamy, A. K. Pal, R. Jana, K. Ramanujam*, Ayan Datta*, S. Mandal* Angew. Chem. Int. Ed. 2023, 62, e202305462.

  • Biaxial Negative Thermal Expansion in Carbon Nets – Graphyne and Derivatives, S. Mondal, Ayan Datta*, Phys. Chem. Chem. Phys, 2023, 25, 19091 – 19097.

  • Distal meta-alkenylation of formal amines enabled by catalytic use of hydrogen-bonding anionic ligands, Nupur Goswami, Soumya Kumar Sinha, Partha Mondal, S Adhya, Ayan Datta*, Debabrata Maiti*, Chem, 2023, 9, 989 – 1003.

  • DFT calculations predict that inverted geometries at carbon can be stabilized within multi-component co-crystals, S. Mandal, Ayan Datta*, Theor. Chem.Acc. 2023, 142, Article number: 25 (Special Issue: Festschrift in honor of Professor Pratim Kumar Chattaraj on his 65th Birthday).

  • External Electric Field Induces a Mechanistic Crossover in the Reactivity of 1,3-Dienes with Sulfur Dioxide: Sulfolene Versus Sultine, Chandralekha Hajra, Sucharita Mandal, and Ayan Datta*J. Org. Chem. 2023, 88,  917–923.

  • Two dimensional materials are non-nanotoxic and biocompatible towards cyclotides: evidence from classical molecular dynamics simulations. A Ghosh, TK Mukhopadhyay, Ayan Datta* Nanoscale. 2023, 15, 321-336.

  • [(Flu)-(CH 22-(NHC)-CH 2-(NHC)-(CH 22-(Flu)] 2−: an ‘all-organic’hybrid and flexible ligand that enwraps a Ca 2+ pseudo-tetrahedrally. S Baguli, S Das, M Chakraborty, S Goswami, Ayan Datta*, D Mukherjee*. Chemical Communications 2022, 58, 12188-12191.

  • A highly contorted push–pull naphthalenediimide dimer and evidence of intramolecular singlet exciton fission. D Bansal, A Kundu, VP Singh, AK Pal, A Datta, J Dasgupta, P Mukhopadhyay. Chemical Science, 2022, 13, 11506-11512.

  • Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na2MnSiO4 for Rechargeable Sodium‐Ion Batteries. G Sakata Gurmesa, T Teshome, N Ermias Benti, G Ayalneh Tiruye, Ayan Datta, Y S Mekonnen, C A Geffe. ChemistryOpen 11 (6), e202100289.

  • Negative Thermal Expansion Induced in Tri-graphene and T-graphene by the Rigid-Unit Modes, S. Mondal, Ayan Datta*, J. Am. Chem. Soc. 2022, 144, 16703-16707.
  • Deciphering the Role of Substitution in Transition-Metal Phosphorous Trisulfide (100) Surface: A Highly Efficient and Durable Pt-free ORR Electrocatalyst, R. Jana, C. Chowdhury, A. Datta*, ChemPhysChem, 2022, 23, e202200013.
  • Metal-Free Kinugasa Reaction Catalyzed by External Electric Field, S. Mandal, Ayan Datta*, J. Phys. Org. Chem. 2022, 35, e4327 (A Special Issue in honour of Prof. Barry Carpenter).
  • Understanding the Regioselectivity of Ion-pair-Assisted Meta-Selective C(sp2)-H Activation in Conformationally Flexible Arylammonium Salts, P. Mondal, R. Pal, A. K. Pal, S. Das, A. Misra, Ayan Datta*, J. Org. Chem. 2022, 87, 9222-9231.
  • Performance of Nitrogen Reduction Reaction on Metal Bound g-C6N6: Combined Approach of Machine Learning and DFT, M. Mukherjee, S. Dutta, M. Ghosh, P. Basuchowdhuri, Ayan Datta*, PCCP, 2022, 24, 17050 - 17058. (Published in a special issue on the Festchrift of Prof. Wolfgang E. Ernst).
  • Ferroelectricity in a hydrogen-bonded alternating donor–acceptor supramolecular copolymer, S. Barman, S. Bandopadhyay, A. Ghosh, S. Das, T. Mondal, Ayan Datta, S. Ghosh, A. Datta, Chem. Commun., 2022, 58, 10508-10511.
  • Thiazole Containing PNA Mimic Regulates c-MYC Gene Expression through DNA G-Quadruplex, A. Gorai, R. Chaudhuri, T. K. Mukhopadhyay, Ayan Datta, J. Dash, Bioconjugate Chem. 2022, 33, 1145 - 1155.
  • Fully organic electroactive monomers for electrochromic behaviors having high coloration efficiency and long cycle stability towards flexible Solid-State electrochromic device, S. Nad, R. Jana, Ayan Datta, S. Mallick, J. Electroanal. Chem. 2022, 918, 116484.
  • Copper Nanoclusters for Catalytic Carbob-Carbon and Carbon-Nitrogen Bond Formations, B. Mondal, K. Basu, R. Jana, P. Mondal, B. Hansda, Ayan Datta*, A. Banerjee*, ACS Appl. Nano Mater. 2022, 5, 7932 - 7943.
  • Compression Produces a Square-Planar Iron Tetracarbonyl, P. Gain, S. Das, Ayan Datta*, Inorg. Chem. 2022, 61, 9055 - 9062.
  • Epitaxial Orientation Angle Tuned Disk-on-Rod Nanoheterostructures for Boosting Charge Transfer. S. Sen, R. Jana, S. Bera, S. Shyamal, P. Sahu, Ayan Datta, N. Pradhan, J. Phys. Chem. Lett. 2022, 13, 3804-3811.
  • A Hierarchical (Macro)molecular Assembly Assisted by Donor-Acceptor Charge-Transfer Interactions Exhibiting Room-Temperature Ferroelectricity. A. Mukherjee, S. Barman, A. Ghosh, Ayan Datta, A. Datta, S. Ghosh, Angew. Chem. Int. Ed. 2022, e202203817.
  • Substituent Effect of Benzyl Moiety in Nitroquinoxaline Small Molecule upon DNA Binding: Cumulative Destacking of DNA Nucleobases Leading to Histone Eviction. R. Pal, J. Chakraborty, T. K. Mukhopadhyay, A. Kanungo, R. Saha, A. Chakraborty, D. Patra, Ayan Datta, S. Dutta, Eur. J. Med. Chem. 2022, 229, 113995.
  • Remarkable COx Tolerance of Ni(III) active Species in Ni2O3 Catalyst for Sustained Electrochemical Urea Oxidation, M Safeer NK, C Alex, Ayan Datta, N. S. John, J. Mater. Chem. A 2022, 10, 4209 - 4221.
  • Stereoelectronic and Dynamical Effects Dictate Nitrogen Inversion During Valence Isomerism in Benzene Imine, N. Mandal, A. Das, C. Hajra, Ayan Datta, Chem. Sci. 2022, 13, 704-712.
  • Stable room temperature ferroelectricity in hydrogen-bonded supramolecular assemblies of ambipolar π-systems, A. Mukherjee, S. Barman, A. Ghosh, S. Chakraborty, Ayan Datta, A. Datta, S. Ghosh, Chem. Sci., 2022,13, 781-788.
  • Adsorbate-Induced Phase Transformation of Ambient Stable Noncubic Lattices in Au Microcrystallites. C. Sow, R. Jana, G. Mettela, Ayan Datta, G. U. Kulkarni, J. Phys. Chem. C 2022, 126, 823–831.
  • An NHC-Stabilised Phosphinidene for Catalytic Formylation: A DFT-Guided Approach. P. Sreejyothi, K. Bhattacharyya, S. Kumar, P. K. Hota, Ayan Datta, Swadhin K. Mandal, Chemistry – A Eur. J. 2021, 27, 11656 – 11662.
  • Origin of Intense Luminescence from Supramolecular 2D Molecular Crystals, S. Biswas, G. Manna, B. Das, A. Bhattacharya, Arun K. Pal, Ayan Datta, P. Alam, I. Rahaman Laskar, P. Mondal, M. K. Mukhopadhyay,M. K. Sanyal, S. Acharya. Small, 2021, 17, 2103212.
  • Synthetic and Computational Studies on Rh(III)-Catalyzed Redox-Neutral Cascase of Carbenoid Functionalization and Dephosphonylative Annulation, S. Bera, P. Mondal, D. Sarkar, V. Babu Pathi, S. Pakrashy, Ayan Datta*, B. Banerji*, 2021, J. Org. Chem. 86, 7069-7077.
  • Tuning of the optoelectronic properties of peptide-appended core-substituted naphthalenediimides: the role of self-assembly of two positional isomers, K. Gayen, S. Hazra, A. K. Pal, S. Paul, Ayan Datta, Arindam Banerjee, Soft Matter, 2021,17, 7168-7176.
  • Nickel-cobalt oxalate as efficient non-precious electrocatalyst for improved alkaline oxygen evolution reaction, S. Ghosh, R. Jana, S. Ganguli, H. R. Inta, G. Tudu, H. V. S. R. M. Koppisetti, Ayan Datta, Venkataramanan Mahalingam, Nanoscale Adv., 2021,3, 3770-3779.
  • Prolinamide plays a key role in promoting copper-catalyzed cycloaddition of azides and alkynes in aqueous media via unprecedented metallacycle intermediates, G. Chakraborti, R. Jana, T. Mandal, Ayan Datta, Jyotirmayee Dash, Org. Chem. Front., 2021,8, 2434-2441.
  • Formation of Metallic Polyferrocene Chains under Pressure, P. Gain, R. Jana, Ayan Datta, J. Phys. Chem. A, 2021, 125, 3362–3368.
  • Tuning intermediate adsorption in structurally ordered substituted PdCu3 intermetallic nanoparticles for enhanced ethanol oxidation reaction, R. Jana, Ayan Datta, Sudip Malik, Chem. Commun., 2021,57, 4508-4511.
  • Novel Tetradentate Phosphonate Ligand Based Bioinspired Co-Metal–Organic Frameworks: Robust Electrocatalyst for the Hydrogen Evolution Reaction in Different Mediums, D. Chakraborty, A. Chowdhury, M. Chandra, R. Jana, S. Shyamal, M. K. Bhunia, D. Chandra, M. Hara, D. Pradhan, Ayan Datta, Asim Bhaumik, Cryst. Growth Des. 2021, 21, 2614–2623.
  • Direct CO2 capture and conversion to fuels on magnesium nanoparticles under ambient conditions simply using water, S. A. Rawool, R. Belgamwar, R. Jana, A. Maity, A. Bhumla, N. Yigit, Ayan Datta, G. Rupprechter, Vivek Polshettiwar, Chem. Sci. 2021, 12, 5774-5786 (Edge Article).
  • Unveiling the Excellent Electrocatalytic Activity of Grain-Boundary Enriched Anisotropic Pure Gold Nanostructures toward Hydrogen Evolution Reaction: A Combined Approach of Experiment and Theory, S. Mondal, S. K. De, R. Jana, A. Roy, M. Mukherjee, Ayan Datta, B. Satpati, D. Senapati, ACS Appl. Energy Mater. 2021, 4, 3017–3032.
  • Evolutionary structure prediction-assisted design of anode materials for Ca-ion battery based on phosphorene, C. Chowdhury, P. Gain, Ayan Datta, Phys. Chem. Chem. Phys., 2021, 23, 9466 – 9475.
  • Molecular Dynamics Simulations Reveal Orientation-Dependent Nanotoxicity of Black Phosphorene toward Dimeric Proteins, T. K. Mukhopadhyay, A. Ghosh, Ayan Data, ACS Appl. Nano Mater. 2021, 4, 3095-3107.
  • Designing C6N6/C2N van der Waals Heterostructures for Photogenerated Charge Carrier Separation, M. Mukherjee, R. Jana, Ayan Datta, Phys. Chem. Chem. Phys. 2021, 23, 3925 - 3933.
  • Molecular Mechanism for the Self-Supported Synthesis of Graphitic Carbon Nitride from Urea Pyrolysis, T. K. Mukhopadhyay, L. Leherte, Ayan Datta, J. Phys. Chem. Lett., 2021, 12, 1396 - 1406.
  • Polymorphism Dependent 9‑Phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation, Arun K. Pal, K. Bhattacharyya, Ayan Datta, J. Phys. Chem. A, 2020, 124, 11025 - 11037. (Josef Michl Festscrift, JPC Special Issue).
  • Molecular Designs for Expanding the Limits of Ultralong C-C Bonds and Ultrashort H…H Non-bonded Contacts, N. Mandal and Ayan Datta, Chem. Commun., 2020, 56, 15377-15386. (Feature Article)
  • Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches, J. Quertinmont, L. Maschio, Ayan Datta, B. Champagne, J. Phys. Chem. C 2020, 124, 24451–24459.
  • Harnessing the Efficacy of 2-Pyridone Ligands for Pd-Catalyzed (β/γ)-C(sp3)–H Activations, N. Mandal, Ayan Datta, J. Org. Chem. 2020, 85, 13228–13238.
  • Disentangling the liquid phase exfoliation of two-dimensional materials: an “in silico” perspective, T. Mukhopadhyaya and Ayan Datta, Phys. Chem. Chem. Phys., 2020,22, 22157-22179.(Perspective Article)
  • Deoxygenation of nitrosoarene by N-heterocyclic carbene (NHC): an elusive Breslow-type intermediate bridging carbene and nitrene, Anju B. S., R. Bhattacharjee, S. Gupta, S. Ahammad, Ayan Datta and Subrata Kundu, Chem. Commun., 2020,56, 12166-12169.
  • Heavy-atom tunneling in organic transformations, S. Karmakar and Ayan Datta, J. Chem. Sci. 2020, 132, 127. (Invited Review Article)
  • Delicate Balance of Non‐Covalent Forces Govern the Biocompatibility of Graphitic Carbon Nitride towards Genetic Materials, T. Mukhopadhyay and Ayan Datta, ChemPhysChem 2020, 21, 1836-1846.
  • Transition‐Metal Phosphorus Trisulfides and its Vacancy Defects: Emergence of a New Class of Anode Material for Li‐Ion Batteries, R. Jana, C. Chowdhury, Ayan Datta, ChemSusChem 2020, 13,3855 –3864.
  • Enhanced Photophysical Properties of Bi2S3/AgBiS2 Nanoheterostructures Synthesized via Ag(I) Cation Exchange-Mediated Transformation of Binary Bi2S3, S. Paul, B. Dalal, R. Jana, A. Shit, A. Datta, S.K. De, J. Phys. Chem. C 2020, 124, 23, 12824–12833.
  • Transition-State-like Planar Structures for Amine Inversion with Ultralong C–C Bonds in Diamino-o-carborane and Diamino-o-dodecahedron, N. Mandal, A. K. Pal, P. Gain, A. Zohaib and Ayan Datta, J. Am. Chem. Soc. 2020, 142, 11, 5331-5337.
  • Screening two dimensional materials for the transportation and delivery of diverse genetic materials, T. Mukhopadhyay and Ayan Datta, Nanoscale, 2020, 12, 703–719.
  • Defects in nanosilica catalytically convert CO2 to methane without any metal and ligand, A. K. Mishra, R. Belgamwar, R. Jana, Ayan Datta and V. Polshettiwar, Proc. Natl. Acad. Sci. U.S.A 2020, 117, 6383-6390.
  • Enhancement in Electrical Conductivity of a Pourous Indium Based Metal-Organic Framework upon I2 Uptake: Combined Experimental and Theoretical Investigation, P. Mani, N. Mandal, M. Roopesh, H. Gopalakrishnan, Ayan Datta, S. Mandal, J. Mater. Chem. C, 2020, 8, 4836-4842.
  • A Thiadiazole-Based Covalent Organic Framework: A Metal-Free Electrocatalyst toward Oxygen Evolution Reaction, S. Mandal, B. Mohanty, M. Nurhuda, S. Dalapati, R. Jana, M. Addicoat, Ayan Datta, B. Jena, A. Bhaumik, ACS Catalysis, 2020, 10, 5623-5630.
  • Gold-Catalyzed Cross-Coupling Reactions: An Overview of Design Strategies, Mechanistic Studies, and Applications, A. Nijamudheen and Ayan Datta, Chem. Eur. J. 2020, 26, 1442-1487.
  • Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices, Srikanta Jana, Rajkumar Jana, Sayantan Sil, Basudeb Dutta, Hiroki Sato, Partha Pratim Ray, Ayan Datta, Takashiro Akitsu, and Chittaranjan Sinha, Cryst. Growth Des. 2019, 19, 6283−6290.
  • Interaction of a bioactive molecule with surfaces of nanoscale transition metal oxides: experimental and theoretical studies, Prasanta Bandyopadhyay, Rajkumar Jana, Kalishankar Bhattacharyya, Oleg I. Lebedev, Uma Dutta, Utpal Sarkar, Ayan Datta , Md Motin Seikh, New J. Chem., 2019, 43, 16621-16628.
  • Remote Functionalization through Symmetric or Asymmetric Substitutions Control the Pathway of Intermolecular Singlet Fission, Arun K. Pal, Kalishankar Bhattacharyya and Ayan Datta, J. Chem. Theory Comput. 2019, 15, 5014-5023.
  • Pt/Co3O4 Surpasses Benchmark Pt/C: An Approach Toward Next Generation Hydrogen Evolution Electrocatalyst, Rajkumar Jana, Chandra Chowdhury, Sudip Malik and Ayan Datta, ACS Appl. Energy Mater. 2019, 2, 5613−5621.
  • Computationally Driven Design Principles for Singlet Fission in Organic Chromophores, Kalishankar Bhattacharyya and Ayan Datta, J. Phys. Chem. C 2019, 123, 19257−19268 (Feature Article, selected as Cover Image).
  • Hierarchical Noncovalent Interactions between Molecules Stabilize Multicomponent Cocrystals, Sucharita Mandal, Titas Kumar Mukhopadhyay, Nilangshu Mandal, and Ayan Datta, Cryst. Growth Des. 2019,19, 4802−4809.
  • Topological Phase Transition in Sb2Mg3 Assisted by Strain, Tamiru Teshome and Ayan Datta, ACS Omega 2019, 4, 8701−8706.
  • “A Solution Processed Ultrathin Molecular Dielectric for Organic Field-Effect Transistors”, Kadaba Swathi, Vajjiravel Murugesan, Kalishankar Bhattacharyya, Titas Kumar Mukhopadhyay, Ayan Datta and Kavassery Sureswaran Narayan, ACS Appl. Electron. Mater., 2019,1, 4, 485-493.
  • “Visible light driven efficient metal free single atom catalyst supported on nanoporous carbon nitride for nitrogen fixation”, Kalishankar Bhattacharyya and Ayan Datta, Phys. Chem. Chem. Phys., 2019, 21, 12346-12352.
  • “Analysis of Pseudo Jahn–Teller Distortion Based on Natural Bond Orbital Theory: Case Study for Silicene”, R Bhattacharjee, T Majumder, A Datta, J. Comput. Chem., 2019, 40, 1488–1495.
  • “Aggregation induced non-emissive-to-emissive switching of molecular platinum clusters”, Anu George, Manju P. Maman, Kalishankar Bhattacharyya, Sudeshna Das Chakraborty, Anjusree S, Bikas C. Das, Dulal Senapati, Ayan Datta and Sukhendu Mandal, Nanoscale, 2019, 11, 5914–5919.
  • "Intramolecular Singlet Fission in Quinoidal Dihydrothiophene", Kalishankar Bhattacharyya, Dayasindhu Dey, and Ayan Datta, J. Phys. Chem. C, 2019, 123, 4749–4754.
  • "Aryl-platform-based tetrapodal 2-iodo-imidazolium as an excellent halogen bond receptor in aqueous medium", Sourav Chakraborty, Siddhartha Maji, Rajib Ghosh, Rajkumar Jana, Ayan Datta, Pradyut Ghosh, Chem. Comm. 2019, 55, 1506-1509.
  • "Transforming atmospheric CO2 into alternative fuels: a metal-free approach under ambient conditions", Samaresh Chandra Sau, Rameswar Bhattacharjee, Pradip Kumar Hota, Pavan K. Vardhanapu, Gonela Vijaykumar, R. Govindarajan, Ayan Datta, Swadhin K. Mandal, Chemical Science 2019, 10, 1879-1884.
  • "Red-Emitting Copper Nanoclusters: From Bulk-Scale Synthesis to Catalytic Reduction", Kingshuk Basu, Subir Paul, Rajkumar Jana, Ayan Datta, Arindam Banerjee, ACS Sustainable Chemistry & Engineering 2019, 7, 1998-2007.
  • "Design rules for the Generation on Stable Quartet Phases of Nucleobases over Two-Dimensional Materials", Titas Kumar Mukhopadhyay, Ayan Datta, J. Phys. Chem. C 2018, 122, 28918-28933.
  • "Silicon-Doped Nitrogen-Coordinated Graphene as Electrocatalyst for Oxygen Reduction Reaction", C. Chowdhury, Ayan Datta, J. Phys. Chem. C 122, 27233-27240 (2018).
  • "Strain-Induced Topological Insulator in Methyl-Decorated SiGe Films", T. Teshome, Ayan Datta, J. Phys. Chem. C 122, 25127-25133 (2018). [Part of JPC Special Issue: Young Scientists"]
  • "Gold(I)-Catalyzed Intramolecular Diels–Alder Reaction: Evolution of Trappable Intermediates via Asynchronous Transition States", N. Mandal, Ayan Datta, J. Org. Chem. 83, 11167-11177 (2018)
  • "Understanding Thermal and Photochemical Aryl–Aryl Cross‐Coupling by the AuI/AuIII Redox Couple", R. Bhattacharjee, Ayan Datta, Chemistry - A Eur. J, 24, 13636-13646 (2018)
  • "Effects of Ancillary Ligands on Redox and Chemical Properties of Ruthenium Coordinated Azoaromatic Pincer". S. P. Rath, D. Sengupta, P. Ghosh, R. Bhattacharjee, M. Chakraborty, S. Samanta, Ayan Datta, S. Goswami, Inorganic Chem. 57, 11995-12009 (2018)
  • “Reactive Molecular Dynamics Simulations of Self-Assembly of Polytwistane and Its Application for Nanofibers”, B. Saha, Ayan Datta, J. Phys. Chem. C, 122, 19204-19211 (2018).
  • “Phase Coexistence and Strain-Induced Topological Insulator in Two-Dimensional BiAs”, Tamiru Teshome, Ayan Datta, J. Phys. Chem. C, 122, 15047-15054 (2018).
  • “Noble-Metal-Supported GeS Monolayer as Promising Single-Atom Catalyst for CO Oxidation”, Sharmistha Karmakar, Chandra Chowdhury, Ayan Datta, J. Phys. Chem. C, 122, 14488-14498 (2018).
  • “Doped Boron Nitride Surfaces: Potential Metal Free Bifunctional Catalysts for Non-aqueous Li-O2 Batteries”, Chandra Chowdhury, Ayan Datta, Phys. Chem. Chem. Phys. 20, 16485-16492 (2018).
  • “Gauging the Nanotoxicity of h2D-C2N towards Single-Stranded DNA: An in-Silico Molecular Dynamics Approach”, T. K. Mukhopadhyay, K. Bhattacharyya, Ayan Datta, ACS Appl. Mater. Interfaces. 10, 13805-13818 (2018).
  • “An Azoaromatic Ligand as Four Electron Four Proton Reservoir: Catalytic Dehydrogenation of Alcohols by Its Zinc (II) Complex”, R. Pramanick, R. Bhattacharjee, D. Sengupta, Ayan Datta, S. Goswami, Inorganic Chemistry, 57, 6816-6824 (2018).
  • “Controlled Pore Sizes in Monolayer C2N Act as Ultrasensitive Probes for Detection of Gaseous Pollutants (HF, HCN, and H2S)”, K. Bhattacharyya, S. M. Pratik, Ayan Datta, J. Phys. Chem. C, 122, 2248-2258 (2018).
  • “Dynamical Effects along the Bifurcation Pathway Control Semibullvalene Formation in Deazetization Reactions”, N. Mandal, Ayan Datta, J. Phys. Chem. B, 122, 1239-1244 (2018).
  • “Ultrafast Relaxation Dynamics of Luminescent Copper Nanoclusters (Cu7L3) and Effcient Electron Transfer to Functionalized Reduced Graphene Oxide”, S. Maity, D. Bain, K. Bhattacharyya, S. Das, R. Bera, B. Jana, B. Paramanik, Ayan Datta, A. Patra, J. Phys. Chem. C, 122, 13354-13362 (2018).
  • “Structure and Electronic Properties of Unnatural Base Pairs: The Role of Dispersion Interactions”. Sk Jahiruddin, N. Mandal, Ayan Datta, ChemPhysChem 19, 67-74 (2018).
  • “Topological Insulators in Two-Dimensional SiGe Induced by Biaxial Tensile Strain”, T. Teshome, Ayan Datta, ACS Omega, 3, 1-7 (2018).
  • “Evidence of homo-FRET in Quantum-Dot-Dye Heterostructured Assembly”, S. Saha, D. Majhi, K. Bhattacharyya, N. Preeyanka, Ayan Datta, M. Sarkar, Phys. Chem. Chem. Phys. 20, 9523-9535 (2018).
  • “Two-Dimensional Graphene-Gold Interfaces Serve as Robust Templetes for Dielectric Capacitors”, T. Teshome, Ayan Datta, ACS Applied Mater. Interfaces, 9, 34213-34220 (2017).
  • “Role of Carbon Support for Subnanometer Gold-Cluster-Catalysed Disiloxane Synthesis from Hydrosilane and Water”, R. Bhattacharjee, Ayan Datta, J. Phys. Chem. C, 121, 20101-20112 (2017).
  • “Coexistence of Normal and Auxetic Bahavior in a Thermal and Chemically Stable sp3 Nanothread: Poly[5]asterane”, B. Saha, S. M. Pratik, Ayan Datta, Chemistry – A Eur. J. 23, 12917-12923 (2017).
  • “External Electric Field Control: Driving the Reactivity of Metal-Free Azide-Alkyne Reactions”, Kalishankar Bhattacharyya, S. Karmakar, Ayan Datta, Phys. Chem. Chem. Phys. 19, 22482-22486 (2017).
  • “Visible Light Mediated Excited State Relaxation in Semi-Synthetic Genetic Alphabet: d5SICS and dNaM”, Kalishankar Bhattacharyya, Ayan Datta, Chemistry – A Eur. J. (commun.), 23, 11494-11498 (2017).
  • “Understanding the Reactivity of CO3·– and NO2· Radicals toward S-Containing and Aromatic Amino Acids”, S. Karmakar, Ayan Datta, J. Phys. Chem. B, 121, 7621-7632 (2017).
  • “Effect of Doping in Controlling the Structure, Reactivity and Electronic Properties of Pristine and Ca(II)-Intercalated Layered Silicene”, T. Teshome, Ayan Datta, J. Phys. Chem. C 121, 15169-15180 (2017).
  • “Exotic Physics and Chemistry of Two-Dimensional Phosphorus: Phosphorene”, C. Chowdhury, Ayan Datta, J. Phys. Chem. Lett. (Perspective), 8, 2909-2916 (2017).
  • “Monolayer Group IV-VI Monochalcogenides: Low Dimensional Materials for Photocatalytic Water Splitting”, C. Chowdhury, S. Karmakar, Ayan Datta, J. Phys. Chem. C 121, 7615-7624 (2017).
  • “Ordering and Dynamics for the Formation of Two-Dimensional Molecular Crystals on Black Phosphorene”, T. K. Mukhopadhyay, Ayan Datta, J. Phys. Chem. C 121, 10210-10223 (2017).
  • “Size Specific Emission in peptide Capped Gold Quantum Clusters with Tunable Photoswitching Behavior”, A. Baral, K. Basu, S. Ghosh, K. Bhattacharyya, S. Roy, Ayan Datta, Arindam Banerjee, Nanoscale, 9, 4419-4429 (2017).
  • “Direct and Autocatalytic Reductive Elimination from Gold Complexes ([Ph3P)Au(Ar)CF3)(X)], X=F, Cl, Br, I): The Key Role of Halide Ligands”, R. Bhattacharjee, A. Nijamudheen, Ayan Datta, Chemistry – A Eur. J. 23, 4169-4179 (2017).
  • “Tunneling Control: Competition between 6π-Electrocyclization and [1,5]H-Sigmatropic Shift Reactions in Tetrahydro-1H-cyclobuta[e]indene Derivatives”, S. Karmakar, Ayan Datta, J. Org. Chem. 82, 1558-1566 (2017).
  • “Exploring Ultrashort Hydrogen–Hydrogen Nonbonded Contacts in Constrained Molecular Cavities”, N. Mandal. S. M. Pratik, Ayan Datta, J. Phys. Chem. B, 121, 825-834 (2017).
  • “Polymorphism Controlled Singlet Fission in TIPS-Anthracene: Role of Stacking Orientation”, K. Bhattacharyya, Ayan Datta, J. Phys. Chem. C, 121, 1412-1420 (2017).
  • “Design of van der Waals Two-Dimensional Heterostructures from Facially Polarized Janus All-Cis 1,2,3,4,5,6-Hexafluorocyclohexane (C6H6F6), S. M. Pratik, A. Nijamudheen, Ayan Datta, J. Phys. Chem. C, 121, 1752-1762 (2017).
  • “Deciphering the Role of Solvents in the Liquid Phase Exfoliation of Hexagonal Boron Nitride: A Molecular Dynamics Simulation Study”,Titas Kumar Mukhopadhyay, Ayan Datta, J. Phys. Chem. C, 121, 811-822 (2017).
  • “Influence of Hofmeister I- on Tuning Optoelectronic Properties of Ampholytic Polythiophene by Varying pH and Conjugating with RNA”, R. Ghosh, D. P. Chatterjee, S. Das, T. K. Mukhopadhyay, Ayan Datta, A. Nandi, Langmuir, 33, 12739-12749 (2017).
  • "Supported Sub-Nanometer Gold Cluster Catalysed Transfer Hydrogenation of Aldehydes to Alcohols", R. Bhattacharjee, Ayan Datta, J. Phys. Chem. C, 120, 24449-24456 (2016).
  • “Metal-Free Reduction of CO2 to Methoxyborane under Ambient Conditions through Borondiformate Fomation”, S. S. Sau, R. Bhattacharjee, P. K. Vardhanapu, G. Vijayakumar, Ayan Datta, Swadhin K. Mandal, Angew. Chem. Int. Ed. 55, 15147-15151 (2016).
  • “Steric and Electric Field Driven Distortions in Aromatic Molecules: Spontaneous and Non-spontaneous Symmetry Breaking”, K. Bhattacharyya, A. Surendran, C. Chowdhury, Ayan Datta, Phys. Chem. Chem. Phys. 18, 31160-31167 (2016).
  • “Exclusively Ligand-Mediated Catalytic Dehydrogenation of Alcohols”, D. Sengupta, R. Bhattacharjee, R. Pramanick, S. P. Rath, N. S. Chowdhury, Ayan Datta, S. Goswami, Inorg. Chem. 55, 9602-9610 (2016).
  • “Janus all-cis-1,2,3,4,5,6,-Hexafluorocyclohexane: A Molecular Motif for Aggregation-Induced Enhanced Polarization”, S. M. Pratik, A. Nijamudheen, Ayan Datta, ChemPhysChem, 17, 2373-2381 (2016).
  • "Nonequimolar mixture of Organic Acids and Bases: An Exception to the Rule of Thumb for Salt or Cocrystal", S. M. Pratik, Ayan Datta, J. Phys. Chem. B, 120, 7606-7613 (2016).
  • "Multifunctional mixed ligand metal organic frameworks: X-ray structure, adsorbtion, luminescene and electrical conductivity with theoretical correlation", B. Bhattacharya, D. K. Maity, A. Layek, Sk Jahiruddin, A. Haldar, S. Ghosh, C. Chowdhury, Ayan Datta, P. P. Ray, D. Ghoshal, CrystEngComm, 18, 5764 (2016).
  • "Two-Dimensional Group IV Monochalcogenides: Anode Materials for Li-Ion Batteries", S. Karmakar, C. Chowdhury, Ayan Datta, J. Phys. Chem. C, 120, 14522-14530 (2016).
  • "Capping Black Phosphorene by h-BN Enhances Performances in Anodes for Li and Na Ion Batteries", C. Chowdhury, S. Karmakar, Ayan Datta, ACS Energy Lett., 1, 253-259 (2016).
  • "Controlling electronic effects and intermolecular packing in contorted polyaromatic hydrocarbons (c-PAHs): towards high mobility field effect transistors", K. Bhattacharyya, T. K. Mukhopadhyay, Ayan Datta, Phys. Chem. Chem. Phys., 18, 14886-14893 (2016).
  • "Dual Fluorescence in GFP Chromophore Analogues: Chemical Modulation of Charge Transfer and Proton Transfer Bands", T. Chatterjee, M. Mandal, A. Das, K. Bhattacharyya, Ayan Datta, P. K. Mandal, J. Phys. Chem. B, 120, 3503-3510 (2016).
  • "The Story of Hexamethylbenzene: Proving that Benzene is Flat and Symmetric", Ayan Datta, Resonance, Page 377, April 2016 Issue. (General Chemical Education Article).
  • "Pseudo-Jahn−Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer", C. Chowdhury, S. Jahiruddin, Ayan Datta, J. Phys. Chem. Letters, 7, 1288 - 1297 (2016).
  • "Strain Control: Reversible H2 Activation and H2/D2 Exchange in Pt Complexes", R. Bhattacharjee, A. Nijamudheen, S. Karmakar, Ayan Datta, Inorg. Chem., 55, 3023-3029 (2016).
  • "Role of Heavy Atom Tunneling in Myers-Saito Cyclization of Cyclic Enyne-Cumulene Systems", S. Karmakar, Ayan Datta, J. Phys. Chem. B, 120, 945-950 (2016).
  • "Topochemical Transformations of CaX2 (X=C, Si, Ge) to Form Free-Standing Two-Dimensional Materials", S. M. Pratik, A. Nijamudheen and Ayan Datta, Chemistry - A European J., 21, 18454 (2015).
  • "Small Organic Molecules for Efficient Singlet Fission: Role of Silicon Substitution", K. Bhattacharyya, S. M. Pratik, Ayan Datta, J. Phys. Chem. C, 119, 25696 (2015).
  • "Fluorescence from an H-aggregated naphthalenediimide based peptide: photophysical and computational investigation of this rare phenomenon", S. Basak, N. Nandi, K. Bhattacharyya, Ayan Datta, A. Banerjee, Phys. Chem. Chem. Phys., 17, 30398 (2015).
  • "The role of N7 protonation of guanine in determining the structure, stability and function of RNA base pairs", A. Haldar, S. Bhattacharya, Ayan Datta, D. Bhattacharyya, A. Mitra, Phys. Chem. Chem. Phys., 17, 26249 (2015).
  • "Psuedo Jahn–Teller Distortion for a Tricyclic Carbon Sulphide (C6S8) and its Suppression in S-oxygenated Dithiine (C4H4(SO2)2)", S. M. Pratik, C. Chowdhury, R. Bhattacharjee, Sk Jahiruddin, Ayan Datta, Chemical Physics, 460, 101 (2015).
  • "Half-sandwich Ru-C6H6 complexes with chiral aroylthioureas for enhanced asymmetric transfer hydrogenation of ketones – experimental and theoretical studies", M. M. Sheeba, S. Preethi, A. Nijamudheen, M. M. Temizh, Ayan Datta, L. J. Farrugia, R. Karvembu, Cat. Sci. Technol, 5, 4790 (2015).
  • "Metal Free Azide–Alkyne Click Reaction: Role of Substituents and Heavy Atom Tunneling", S. Karmakar and Ayan Datta, J. Phys. Chem. B, 119, 11540 (2015).
  • "1,4-Dithiine—Puckered in the Gas Phase but Planar in Crystals: Role of Cooperativity", S. M. Pratik, Ayan Datta, J. Phys. Chem. C, 119, 15770 (2015).
  • "Mechanistic Insights into the Synergistic Catalysis by Au(I), Ga(III), and Counterions in Nakamura Reaction", R. Bhattacharjee, A. Nijamudheen, Ayan Datta, Organic and Biomol. Chem., 13, 7412 (2015) [Cover Page Article].
  • "What Sustains the Unnatural Base Pairs (UBPs) with No Hydrogen Bonds", Sk Jahiruddin, Ayan Datta, J. Phys. Chem. B, 119, 5839 (2015).
  • "Electronic and Chemical Properties of Germanene: The Crucial Role of Buckling", A. Nijamudheen, R. Bhattacharjee, S. Choudhury, Ayan Datta, J. Phys. Chem. C, 119, 3802 (2015).
  • "Cooperativity in a New Role: Stabilization of the Ammonium Salts in the Solid State over Their H-Bonded Complexes in the Gas Phase", S. M. Pratik, S. Chakraborty, S. Mandal, Ayan Datta, J. Phys. Chem. C, 119, 926-933 (2015).
  • "Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au7 cluster, and cell-imaging by the NIR gold cluster", S. Roy, A. Baral, R. Bhattacharjee, B. Jana, Ayan Datta, S. Ghosh, A. Banerjee, Nanoscale, 7, 1912-1920 (2015).
  • "Influence of ring fusion stereochemistry on the stereochemical outcome in photo-induced Diels–Alder reaction of fused bicycloheptenone derivatives", Subrata Ghosh, S. Bose, A. Jana, A. Nijamudheen, Ayan Datta, Tetrahedron, 70, 9783–9790 (2014).
  • "Phenalenyl in a Different Role: Catalytic Activation through the Nonbonding Molecular Orbital", S. R. Roy, A. Nijamudheen, A. Pariyar, A. Ghosh, P. K. Vardhanapu, P. K. Mandal , Ayan Datta , S. K. Mandal, ACS Catalysis, 4, 4307 (2014).
  • "Understanding the Mechanisms of Unusually Fast H-H, C-H and C-C Bond Reductive Eliminations from Gold(III) Complexes", A. Nijamudheen, S. Karmakar, Ayan Datta, Chemistry - A European Journal., 20, 14650–14658 (2014). [Cover Page Article]
  • "Tunneling Assists the 1,2-Hydrogen Shift in N-Heterocyclic Carbenes", S. Karmakar, Ayan Datta, Angew. Chem. Int. Ed., 53, 9587 (2014).
  • "Why Does Substitution of Thymine by 6-Ethynylpyridone Increase the Thermostability of DNA Double Helices?", A. Haldar, Ayan Datta, D. Bhattacharyya ,A. Mitra, J. Phys. Chem. B, 118, 6586 (2014).
  • "Structures and Electronic Properties of Heavier Congeners of Disk-Like Molecules: (Si, Ge) Sulflower and (Si, Ge) Olympicene", T. K. Mandal, D. Jose, A. Nijamudheen and Ayan Datta, J. Phys. Chem. C, 118, 12115 - 12120 (2014).
  • "Charge-Transfer Complex Formation in Gelation: The Role of Solvent Molecules with Different Electron-Donating Capacities", S. Basak, S. Bhattacharya, Ayan Datta and A. Banerjee, Chemistry - A European J, 20, 5721 (2014).
  • "Role of Quantum Mechanical Tunneling on the γ-Effect of Silicon on Carbenes in 3-Trimethylsilylcyclobutylidene", S. Karmakar and Ayan Datta, J. Phys. Chem. B, 2014, 118, 2553–2558.
  • "Tunnelling Effects in Chemistry: Molecules in the Strange Quantum World", S. Karmakar, D. Jose and Ayan Datta, Resonance, Page 160, February 2014 Issue. (General Chemical Education Article)
  • "Color Polymorphism: Understanding the Diverse Solid-State Packing and Color in Dimethyl-3,6-dichloro-2,5- dihydroxyterephthalate", S. M. Pratik, A. Nijamudheen, S. Bhattacharya, Ayan Datta, Chemistry - A European J. 20, 3218 – 3224 (2014).
  • "Light Harvesting and Amplification of Emission of Donor Perylene–Acceptor Perylene Aggregates in Aqueous Medium", P. K. Sukul, Ayan Datta, S. Malik, Chemistry - A Eur. J. 20, 3019 – 3022 (2014).
  • "Structures and Chemical Properties of Silicene: Unlike Graphene", D. Jose and Ayan Datta, Acc. Chem. Res., 2014, 47, 593.
  • "Design and Applications of Noncanonical DNA Base Pairs", A. K. Jissy and Ayan Datta, J. Phys. Chem. Lett., 2014, 5, 154 (Perspective).
  • "Aqueous fluoride ion sensing by a new perylenediimide derivative: Interaction between the hydrated fluoride and the aromatic molecule", D. K. Maiti, S. Roy, Ayan Datta, Arindam Banerjee, Chem. Phys. Lett. 2013, 588, 76.
  • "Reactivity of germanones: far removed from ketones – a computational study", A. K. Jissy, S. K. Meena and Ayan Datta, RSC Adv. 3, 24321 (2013).
  • "Mechanism for C–I Bond Dissociation in Iodoethane, Iodobenzene, and Iodoethene for the C–C Cross Coupling Reactions over Gold Clusters", A. Nijamudheen and Ayan Datta, J. Phys. Chem. C, 117, 21433 (2013).
  • "Computational design of concomitant type-I and type-II porphyrin sensitized solar cells", S. M. Pratik and Ayan Datta, Phys. Chem. Chem. Phys. 15, 18471 (2013).
  • "Modulation of Fluorescence Resonance Energy Transfer Efficiency for White Light Emission from a Series of Stilbene-Perylene Based Donor–Acceptor Pair", D. K. Maiti, R. Bhattacharjee, Ayan Datta, A. Banerjee, J. Phys. Chem. C, 2013, 117, 23178.
  • "Cycloaddition profile of pentafulvenes with 3-oxidopyrylium betaine: experimental and theoretical investigations", J. M. Kuthanapillil, A. Nijamudheen, N. Joseph, P. Prakash, E. Suresh, Ayan Datta, K.V. Radhakrishnan, Tetrahedron, 69, 9751 (2013).
  • "Pattern Formation Due to Fluorination on Graphene Fragments: Structures, Hopping Behavior, and Magnetic Properties", A. Nijamudheen and Ayan Datta, J. Phys. Chem. A, 2013, 117, 8506.
  • "Pronounced Tunneling Effect of Proton Transfer in Thiotropolone at Room Temperature: A Reply", Ayan Datta, Angew. Chem. Int. Ed. 2013, 52, 8206.
  • "Can Arsenates Replace Phosphates in Natural Biochemical Processes? A Computational Study", A. K. Jissy and Ayan Datta, J. Phys. Chem. B, 2013, 117, 8340 .
  • "A charge transfer single crystal field effect transistor operating at low voltages", A. A. Sagade, K. V. Rao, S. J. George, Ayan Datta, G. U. Kulkarni, Chem. Commun., 49, 5847 (2013).
  • "Tip enhanced Raman spectroscopy (TERS) as a probe for the buckling distortion in silicene" , D. Jose, A. Nijamudheen, Ayan Datta, Phys. Chem. Chem. Phys., 15, 8700 (2013)
  • "Molecular Switching Behavior in Isosteric DNA Base Pairs ", A. K. Jissy, S. Konar, Ayan Datta, ChemPhysChem, 14, 1219 (2013).
  • "An Interplay of Cooperativity between Cation...pi, Anion...pi and C - H...pi Interactions", T.K. Mandal, S. Samanta, S. Chakraborty, Ayan Datta, ChemPhysChem, 14, 1149 (2013).
  • "What Stabilizes the LinPn Inorganic Double Helices ?", A. K. Jissy, Ayan Datta, J. Phys. Chem. Letters, 4, 1018 - 1022 (2013).
  • "High-Mobility Field Effect Transistors Based on Supramolecular Charge Transfer Nanofibres", A. Sagade, K. V. Rao, U. Mogera, S. J. George, Ayan Datta, G. U. Kulkarni, Adv. Materials, 25, 559-564 (2013).
  • "Effect of External Electric Field on H-Bonding and π-Stacking Interactions in Guanine Aggregates", A. K. Jissy and Ayan Datta, ChemPhysChem, 13, 4163-4172 (2012).
  • "Understanding of the Buckling Distortions in Silicene", D. Jose, Ayan Datta, J. Phys. Chem. C, 2012, 116, 24639".
  • “Tunneling Governs Intramolecular Proton Transfer in Thiotropolone at Room Temperature”, D. Jose, Ayan Datta, Angew. Chem. Int. Ed. 2012, 51, 9389.
  • “Aminoindolines Vs. Quinolines: Mechanistic Insights into the Reaction Between 2-Aminobenzaldehydes and Terminal Alkynes in the Presence of Metals and Secondary Amines”, Nitin T. Patil, A. Nijamudheen, Ayan Datta, J. Org. Chem. 2012, 77, 6179.
  • “Molecular Balances Based on Aliphatic CH…pi and Lone Pair…pi Interactions”, A. Nijamudheen, D. Jose, A. Shine, Ayan Datta, J. Phys. Chem. Lett. 2012, 3, 1493.
  • “Do Cation…pi Interactions Always Need to be 1:1?”, S. A. Abraham, D. Jose, Ayan Datta, ChemPhysChem, 2012, 13, 695.
  • “Electronic Structure, Lattice Energies and Born Exponents for Alkali Halides from First Principles”, C. R. Gopikrishnan, D. Jose, Ayan Datta, AIP Advances, 2012, 2, 012131.
  • “Cu/AlO(OH)-catalysed formation of beta-enamino ketones/esters under solvent, ligand and base free conditions – experimental and computational studies”, S. G. Babu, B. Thomas, A. Nijamudheen, Ayan Datta, R. Karvembu, Catalysis Sci. & Tech. 2012, 2, 1872.
  • “Structures and electronic properties of silicene clusters: a promising material for FET and hydrogen storage”, D. Jose, Ayan Datta, Phys. Chem. Chem. Phys., 2011, 13, 7304 [Selected for the Cover Page of PCCP, 28th April issue].
  • “Role of Multicentered Bonding in Controlling Magnetic Interactions in pi-stacked bis-dithiazolyl radical”, D. Jose, Ayan Datta, Cryst. Grow. & Desgn. 2011, 11, 3137.
  • “Nucleic Acid G-quartets: Insights into Diverse Patterns and Optical Properties”, A. K. Jissy, U. P. M. Ashik, Ayan Datta, J. Phys. Chem. C, 2011, 115, 12530 [Selected for Cover Page of the Journal of Physical Chemistry C, June 30 issue].
  • “A Mechanistic Study for the Facile Oxidation of Trimethoprim on Manganese Porphyrin Incorporated Glassy Carbon Electrode”, L. Rajith, A. K. Jissy, K. G. Kumar, Ayan Datta, J. Phys. Chem. C, 2011, 115, 21858.
  • “Effects of geminal methyl groups on the tunneling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures”, X. Zhang, D. A. Hrovat, Ayan Datta, Weston Thatcher Borden, Org. Biomol. Chem. (communication), 2011, 9, 3142.
  • “Metal Encapsulation Mediated Planar to Three Dimensional Structural Transformation in Au-Clusters: The Venus Flytrap Effect”, A. Nijamudheen, D. Jose, Ayan Datta, Comput. and Theor. Chem., 2011, 966, 133.
  • “Why Does Gold(III) Porphyrin Act as a Selective Catalyst in the Cycloisomerization of Allenones?”, A. Nijamudheen, D. Jose, Ayan Datta, J. Phys. Chem. C, 2011, 115, 2187.
  • Designing Molecular Switches based on DNA-Base Mispairing”, Jissy A. K, Ayan Datta, J. Phys. Chem. B, 2010, 114, 15311.
  • “Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects”, O. M. Gonzalez-James, X. Zhang, Ayan Datta, D. A. Hrovat, Weston Thatcher Borden, D. A. Singleton, J. Am. Chem. Soc. (communication), 2010, 132, 12548.
  • “Molecular Rotor Inside a Phosphonate Cavitand: Role of Supramolecular Interactions”, D. Jose, Ayan Datta, J. Phys. Chem. Lett. 2010, 1, 1363.
  • “Odd-even oscillations in structural and optical properties of gold clusters”, A. Nijamudheen and Ayan Datta, Journal of Mol. Structure (THEOCHEM), 2010, 945, 93.
  • “Structures and Electronic Properties of Si – Substituted Benzenes and their Transition – Metal Complexes”, V. Mohan and Ayan Datta, J. Phys. Chem. Lett. 2010, 1, 136.
  • “Synthesis, Structure, and Transformation Studies in a Family of Inorganic-Organic Hybrid Framework Structures Based on Indium”, P. Ramaswamy, N. N. Hedge, P. Ramnath, V. M. Vidya, Ayan Datta,S. Natarajan, Inorg. Chem. 2009, 48, 11647.
  • “Modelling doped (Ni, Pd, Pt) sulfur-nitrolic systems as new motifs for storage of hydrogen”, Ayan Datta, Phys. Chem. Chem. Phys. 2009, 11, 11054.
  • “Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in Ring Opening of Cyclopropylcarbinyl Radical”, X. Zhang, Ayan Datta, David. A. Hrovat, Weston Thatcher Borden, J. Am. Chem. Soc. (communication), 2009, 131, 16002.
  • “Role of Metal Ions (M ) Li+, Na+, and K+) and Pore Sizes (Crown-4, Crown-5, and Crown-6) on Linear and Nonlinear Optical Properties: New Materials for Optical Birefringence”, Ayan Datta, J. Phys. Chem. C, 2009, 113, 3339.
  • “Degenerate Intermolecular and Intramolecular Proton-Transfer Reactions: Electronic Structure of the Transition States”, T. K. Mandal, Swapan. K. Pati, Ayan Datta, J. Phys. Chem. A (Letter), 2009, 113, 8147.
  • “Understanding Peierls distortion in one-dimensional infinite V-chain and V-Bz multi-decker complex” S. Dutta, T. K. Mandal, Ayan Datta, S. K. Pati, Chemical Physics Letters, 2009, 479, 133.
  • “How Stable are the Mg-Mg Bonds in Magnesium (I) Compounds toward Hydrogenation?” Ayan Datta, J. Phys. Chem. C (Letter), 2008, 112, 18727.
  • “Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: How to confirm this computational prediction Experimentally”, Ayan Datta, David A. Hrovat and Weston T. Borden, J. Am. Chem. Soc. (communication) 130, 2726 (2008).
  • “Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures”, Ayan Datta, David A. Hrovat and Weston T. Borden, J. Am. Chem. Soc. (communication) 130, 6684 (2008).
  • “Nanoparticle-Catalysed Clock Reaction”, S. Pande, S. Jana, S. Basu, A. K. Sinha, Ayan Datta and T. Pal, J. Phys. Chem. C, 112, 3619 (2008).
  • “Hierarchical Structures in Tin (II) Oxalates”, P. Ramaswamy, Ayan Datta and S. Natarajan, Eur. J. Inorg. Chem. 1376 (2008).
  • “Role of Nonbonding Interactions in the Crystal Growth of Phenazinediamine Tetrahydrate: New Insights into the Occurrence of 2D Water Layers in Crystal Hydrates”, S. Upreti, Ayan Datta, A. Ramanan, Crystal Growth and Design, 7, 966, (2007).
  • “Computational design of high hydrogen adsorption efficiency in molecular “Sulflower”" Ayan Datta, Swapan K. Pati, J. Phys. Chem. C (Letter) 111, 4487 (2007).
  • “Comparing the electron and hole mobilities in the alpha and beta phases of perylene: Role of pi-stacking” Ayan Datta, S. Mohakud, Swapan K. Pati, J. Mat. Chem. 17, 1933 (2007).
  • “Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions” Ayan Datta, S. Mohakud, Swapan K. Pati, J. Chem. Phys. 126, 144710 (2007).
  • “Nonlocal charge and spin distribution in metallic clusters: A critical examination of aromaticity and superexchange processes”, Ayan Datta, Sairam S. M and Swapan K. Pati, Accounts of Chemical Research 40, 213 (2007).
  • “Chain length dependent magnetic interactions in layered Nickel alkanethiolates” N. S. John, G. U. Kulkarni, Ayan Datta, Swapan K. Pati, G. Kavitha, C. Narayan, F. Komori and M. Sanyal, J. Phys. Chem. C (Letter) 111, 1868 (2007).
  • “Structure and b
  • “Nitroxyl Radical Plus Hydroxylamine Psuedo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer”, A. Wu, E. A. Mader, Ayan Datta, D. A. Hrovat, W. T. Borden, J. M. Mayer, J. Am. Chem. Soc. 2009, 131, 11985.
  • “Understanding Peierls distortion in one-dimensional infinite V-chain and V-Bz multi-decker complex” S. Dutta, T. K. Mandal, Ayan Datta, S. K. Pati, Chemical Physics Letters, 2009, 479, 133.
  • “How Stable are the Mg-Mg Bonds in Magnesium (I) Compounds toward Hydrogenation?” Ayan Datta, J. Phys. Chem. C (Letter), 2008, 112, 18727.
  • “Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: How to confirm this computational prediction Experimentally”, Ayan Datta, David A. Hrovat and Weston T. Borden, J. Am. Chem. Soc. (communication) 130, 2726 (2008).
  • “Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures”, Ayan Datta, David A. Hrovat and Weston T. Borden, J. Am. Chem. Soc. (communication) 130, 6684 (2008).
  • “Nanoparticle-Catalysed Clock Reaction”, S. Pande, S. Jana, S. Basu, A. K. Sinha, Ayan Datta and T. Pal, J. Phys. Chem. C, 112, 3619 (2008).
  • “Hierarchical Structures in Tin (II) Oxalates”, P. Ramaswamy, Ayan Datta and S. Natarajan, Eur. J. Inorg. Chem. 1376 (2008).
  • “Role of Nonbonding Interactions in the Crystal Growth of Phenazinediamine Tetrahydrate: New Insights into the Occurrence of 2D Water Layers in Crystal Hydrates”, S. Upreti, Ayan Datta, A. Ramanan, Crystal Growth and Design, 7, 966, (2007).
  • “Computational design of high hydrogen adsorption efficiency in molecular “Sulflower”" Ayan Datta, Swapan K. Pati, J. Phys. Chem. C (Letter) 111, 4487 (2007).
  • “Comparing the electron and hole mobilities in the alpha and beta phases of perylene: Role of pi-stacking” Ayan Datta, S. Mohakud, Swapan K. Pati, J. Mat. Chem. 17, 1933 (2007).
  • “Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions” Ayan Datta, S. Mohakud, Swapan K. Pati, J. Chem. Phys. 126, 144710 (2007).
  • “Nonlocal charge and spin distribution in metallic clusters: A critical examination of aromaticity and superexchange processes”, Ayan Datta, Sairam S. M and Swapan K. Pati, Accounts of Chemical Research 40, 213 (2007).
  • “Chain length dependent magnetic interactions in layered Nickel alkanethiolates” N. S. John, G. U. Kulkarni, Ayan Datta, Swapan K. Pati, G. Kavitha, C. Narayan, F. Komori and M. Sanyal, J. Phys. Chem. C (Letter) 111, 1868 (2007).
  • “Structure and bonding in M-X-M systems (M=Li, Na and K; X=O, S): Effects of charge-transfer ” Mohan P. J., Ayan Datta and Swapan K. Pati, Journal of Computational Methods in Sciences and Engineering. (2007).
  • “Role of dipolar interactions in Fine-Tuning the Linear and Non-linear Optical responses in Porphyrins”, S. Paul, Ayan Datta, Swapan K. Pati, Comput. Lett. 3, 367, (2007).
  • “Limit to puckering of benzene with sterically crowded molecules: Hexaferrocenylbenzene ” Ayan Datta and Swapan K. Pati, Chemical Physics Letters 433, 67 (2006).
  • “Aromatic superclusters from all-metal aromatic and antiaromatic monomers, [Al4]2- and [Al4]4-”, Sairam S. M, Ayan Datta and Swapan K Pati, J. Phys. Chem. B , 110, 20098 (2006).
  • “Intermolecular Interactions in Supramolecular Aggregates: Understanding Cooperative Phenomena for Nonlinear Optical Responses”, Ayan Datta and Swapan K. Pati ,Chemical Society Reviews, 35, 1305 (2006).
  • “Modeling the linear and nonlinear optical properties in calix[4]arenes: Understanding cooperative interactions in supramolecular aggregates” Ayan Datta, F. Tarenziani, A. Painelli, ChemPhysChem, 7, 2168 (2006).
  • “Quantum Chemical Observation of Deconfinement in electrode-nucleobaseelectrode systems and its effects on Hydrogen Bonding in Base Pairs of DNA” Mohan, P. J., Ayan Datta, Sairam S. M and Swapan K. Pati, J. Phys. Chem. B , 110, 18661, (2006).
  • “Conformational Preference in Heteroatomic Analogues of Ethane, H3X-YH3 (X=B, Al; Y=N, P): Implications of Charge Transfer, Sairam S. M, Ayan Datta and Swapan K. Pati, J. Phys. Chem. A , 110, 5156, (2006).
  • “Li and Be clusters: Structure, bonding and odd-even effects in half-filled systems”, Ayan Datta and Swapan K. Pati, Computing Letters, 1(4), 271, (2006).
  • “Stability of Cyclic (H2O)n Clusters within Molecular Solids: Role of Aromaticity” Ayan Datta and Swapan K. Pati, Int. Jour. Quant. Chem. 106, 1697 (2406).
  • “Competing Magnetic Interactions in a Dinuclear Ni(II) Complex: Antiferromagnetic O-H….O Moiety and Ferromagnetic N3- Ligand” S.Sarkar, Ayan Datta, A.Mondal, D.Chopra, J.Ribas, K.K.Rajak, Sairam S.M. and Swapan K. Pati, J. Phys. Chem. B (Letters) , 110, 12. (2006).
  • “Quantifying Aromaticity at the Molecular and Supramolecular Limits: Comparing Homonuclear, Heteronuclear and H-Bonded Systems” A. Rehaman, Ayan Datta, Sairam S.M., Swapan K. Pati, J. Chem. Theory Comput. , 2, 30. (2006).
  • “Stable transition metal complexes of an all-metal antiaromatic molecule (Al4Li4):Role of Complexations”, Ayan Datta, and Swapan K. Pati, J. Am. Chem.Soc. 127, 3496 (2005).
  • “New examples of metalloaromatic Al-clusters: (Al4M4)Fe(CO)3 (M=Li, Na and K) and (Al4M4)2Ni: Rationalization for possible synthesis”, Ayan Datta and Swapan K. Pati, Chemical Communications, 5032. (2005).
  • “Aromaticity in Stable Tiara Nickle Thiolates: Computational and Structural Analysis” Ayan Datta, Neena S. John, G.U. Kulkarni and Swapan K. Pati, J. Phys. Chem. A (Letters), 109, 11647. (2005).
  • “Odd – even oscillations in 1st hyperpolarizabilities of dipolar chromophores: Role of conformations of spacers”, Ayan Datta, Daly Davis, K. Sreekumar and Swapan K. Pati, J. Phys. Chem. A 109, 4112 (2005). “Nonlinear Optical Properties in Calix[n]arenes: Orientation Effects of Monomers”, Ayan Datta and Swapan K. Pati, Chemistry. A European. J. 11, 4961 (2005).
  • “Long range electron transfer across pi-conjugated systems: Role of electron correlations”, S. Lakshmi, Ayan Datta and Swapan K. Pati, Phys. Rev. B 72, 045131 (2005).
  • “Rationalization of pi-sigma (anti)aromaticity in all-metal molecular cluster”, Ayan Datta and Swapan K. Pati, J. Chem. Theory & Compt., 1, 824. (2005).
  • “Structure and Electronic Properties of the Watson-Crick Base Pairs: Role of Hydrogen Bonding”, Sairam S. Mallajosyula, Ayan Datta and Swapan K. Pati, Syn. Metals, 155, 398. (2005).
  • “Proton-Pump Mechanism in Retinal Schiff Base: On the Molecular Structure of the M-State”, Ayan Datta and Swapan K. Pati, Syn. Metals, 155, 402. (2005).
  • “Linear and Nonlinear Optical Polarizabilities in Supramolecular Aggregates : Effects of Hydrogen Bonding and Dipolar Interactions”, Ayan Datta and Swapan K. Pati, J. Mol. Struct. (Theochem), 756, 97. (2005).
  • “ Effects of conjugation length and donor-acceptor functionalization on the nonlinear opticals properties of organic push-pull molecules using density functional theory”, Ayan Datta and Sourav Pal, J. Mol. Struct. (Theochem), 715, 59 (2005).
  • “Charge-transfer induced large nonlinear optical properties of small Al Clusters: Al4Li4 (M=Li, Na and K)”, Ayan Datta and Swapan K. Pati, J. Phys. Chem. A 108, 9527 (2004).
  • “Effects of dipole orientations on nonlinear optical properties of oxo-bridged dinitroaniline systems,”, Ayan Datta and Swapan K. Pati, J. Phys. Chem.A 108, 320 (2004).
  • “Dipole Orientation Effects on Nonlinear Optical Properties of Organic Molecular Aggregates”, Ayan Datta and Swapan K. Pati, J. Chem. Phys. 118, 8420 (2003).
  • “Charge Density Analysis of two Proton Transfer Complexes: Understanding hydrogen bonding and in-crystal Dipole Moment”, R. Thomas, S. Paul, Ayan Datta, S. Pati, G. U. Kulkarni”, J. Chem. Sciences. 120, 613 (2008).
  • “Regio- and Stereoselective Synthesis of 1-Benzopyrano[2,3-b]pyrrolo[2,3-d]pyridines: A Microwave Accelerated Intramolecular [3+2] Cycloaddition Reaction of Azometine Ylide”, S. Maiti, T. M. Lakshmitanth, S.K. Panja, R. Mukhopadhyay, Ayan Datta, C. K. Bandopadhyay, J. Heterocyclic Chem. 48, 783 (2011).
  • “Molecular Modeling of a chemodosimeter for the selective detection of As(III) ion in water”, Sairam, S. M., H. Usha, Ayan Datta, Swapan K. Pati, J. Chem. Sciences. 120, 627 (2008).
  • “Isophlorin Derivatives: Structures and Materials for N-channel Organic Semiconductors”, A. K. Jissy, Ayan Datta, J. Comput. Meth. Sci. Eng. 2010, 10, 189.
  • “Effects of Charging on the Structural and Electronic Properties of Aun Nanoclusters (n = 2-20)”, Nijamudheen A.; Ayan Datta, NSTSI conference, IEEE (2012).
  • “Theoretical Study of Au4 thymine, Au20 and Ag20 Uracil and Thymine Complexes for Surface Enhanced Raman Scattering”, H. De, A. Paul and Ayan Datta, Comput. Theor. Chem., 1111, 1-13 (2017).
  • “On Bonding in Bis(dimethylglyoximato)Nickel(II)”, S. G. Patra, N. Mandal, Ayan Datta, D. Datta, Comput. Theor. Chem. 1111, 118-124 (2017).