Publications

• 2026

  A Critical Examination of Active Learning Workflows in Materials Sciencenair2026_1

  Nair, A.S.*, Foppa, L.

  Digit. Disco. 5, 2366-2382

  Materials DiscoveryReview
• 2026

  Interpretable Bayesian Optimization for Catalyst Discoverynair2026_2

  Nair, A.S.*, Foppa, L, Scheffler, M.

  Faraday Discuss.

  Materials DiscoveryMethod Development
• 2025

  Materials-Discovery Workflows Guided by Symbolic Regression for Identifying Acid-Stable Oxides for Electrocatalysisnair2025_1

  Nair, A.S., Foppa, L, Scheffler, M.

  npj Comput. Mater. 11, 1-7

  Materials DiscoveryMethod Development
• 2025

  Materials Database from All-electron Hybrid Functional DFT Calculationsnair2025_2

  Nair, A.S.*, Foppa, L, Scheffler, M.

  Sci. Data 2025, 12, 1518

  Materials DiscoveryMethod Development
• 2025

  Roadmap on Advancements of the FHI-aims Software Packageabbott2025

  Abbott et al.

  preprint

  pdf

  Method Development
• 2025

  Bayesian Optimization Hackathon for Chemistry and Materialsbaird2025

  Baird et al.

  preprint

  pdf

  Method DevelopmentMaterials Discovery
• 2025

  A Silver-Chalcogenide Nanomaterial Enveloped with a Carborane-Thiolate Shell for the Electroreduction of CO2 to COjana2025

  Jana A., Li, Z. Kini, A. R. Yadav, V., Nair, A. S., Mata, A. C., Wu, J., Mach´aˇcek, J, Base, T., Pathak, B. Roy, S., Pradeep, T.

  ACS Appl. Nano Mater. 2025, 8, 27, 13754–13762

  CatalysisNanoclustersEnergy MaterialsExperimental Collaboration
• 2024

  Workflows for Artificial Intelligencebehler2024

  Behler, J., Csaanyi, G., Foppa, L*, Kang, K, Langer, M. F., Margraf, J.T., Nair, A.S.*, Purcell, T. A. R., Rinke. P., Scheffler, M. Tkatchenko, A. Todorovic´, M., Unke, O. T, Yao, Y.

  preprint

  doi

  Method DevelopmentMaterials Discovery
• 2024

  “Visualizing” the partially reversible conversion of gold nanoclusters via the Au23(S-c-C6H11)17 intermediategratious2024

  Gratious, S., Afreen, Mahal, E., Thomas, J., Saha, S., Nair, A.S., Adarsh, K. V., Pathak, C., Mandal, S.

  Chem. Sci. 15, 25, 9823-9829

  NanoclustersExperimental Collaboration
• 2023

  Vertically Aligned Nanoplates of Atomically Precise Co6S8 Cluster for Practical Arsenic Sensingmondal2023

  Mondal, B., Jana, A., Roy, J., Mata, A. C., Nair, A.S., Mahendranath, A., Roy, S., Pathak, B., Ajayan, P.M., Pradeep, T.

  ACS Materials Lett., 5, 12, 3306–3315

  NanoclustersExperimental Collaboration
• 2023

  Vertically Aligned Nanoplates of Atomically Precise Co6S8 Cluster for Practical Arsenic Sensingjose2023

  Jose, A., Jana, A., Gupte, T., Nair, A.S., Unni, K., Nagar, A., Kini, A. R., Spoorthi, B.K., Jana, S.K., Pathak, B., Pradeep, T.

  ACS Materials Lett., 5, 3, 893–899

  Nanoclusters
• 2023

  Single Cu Atom Doping on Au11 Nanocluster: Its Implication toward Selectivity in C–C Coupling Reactionmukherjee2023

  Mukherjee, S., Das, A., Das, A.K., Sheriff, A., Sunny, K., Nair, A.S., Bhandary, S., Bhowal, R., Chopra, D., Pathak, B., Yamazoe, S., Mandal, S.*

  Chem. Mater., 35, 4, 1659–1666

  NanoclustersCatalysisExperimental Collaboration
• 2023

  Role of Fluxionality and Metastable Isomers in the ORR Activity: A Case Studysharma2023

  Sharma, R.K., Nair, A.S., Bharadwaj, N., Roy, D., Pathak, B.*

  J. Phys. Chem. C, 127, 1, 217–222

  CatalysisEnergy Materials
• 2023

  A Luminescent Cu4 Cluster Film Grown by Electrospray Deposition: A Nitroaromatic Vapour Sensorjana2023

  Jana, A., Spoorthi, B.K., Nair, A.S., Nagar, A., Pathak, B., Base, T., Pradeep, T.

  Nanoscale. 15, 8141-8147

  NanoclustersExperimental Collaboration
• 2022

  Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated productsmandal2022

  Mandal, S.C., Das, A., Roy, D., Das, S., Nair, A.S., Pathak, B.*

  Coord. Chem. Rev., 471, 214737

  CatalysisReviewEnergy Materials
• 2022

  Accounting for Dispersion Effects in DFT Framework of Electrocatalysis: A Case Study of Solvent Mediated Oxygen Reduction Reactionnair2022_1

  Nair, A.S., Pathak, B.*

  J. Phys. Chem. C, 126, 6171–6188

  CatalysisMethod Development
• 2022

  Size-Dependent Effects in Fullerene-Based Catalysts for Nonaqueous Li–Air Battery Applicationsbharadwaj2022

  Bharadwaj,N. Nair, A.S., Das, S., Pathak, B.*

  ACS Appl. Energy Mater., 5, 3, 3380–3391

  Energy MaterialsCatalysis
• 2022

  Relativistic effects in platinum cluster catalysis: A statistical ensemble-based approachnair2022_2

  Nair, A.S., Anoop, A., Ahuja, R., Pathak, B.*

  J. Phys. Chem. A, 126, 1345–1359

  CatalysisNanoclusters
• 2022

  [Cu18H3(S-Adm)12(PPh3)4Cl2]: fusion of Platonic and Johnson solids through a Cu(0) center and its photophysical propertiesdas2022_1

  Das, A. K., Biswas, S., Wani, V. S., Nair, A.S., Pathak, B., Mandal, S.*

  Chem. Sci., 13, 7616

  NanoclustersExperimental Collaboration
• 2022

  Computational Screening of First-Row Transition-Metal Based Alloy Catalysts - Ligand Induced N2 Reduction Reaction Selectivitydas2022_2

  Das, A., Mandal, S. C., Nair, A.S., Pathak, B*

  ACS Phys. Chem Au, 2, 2, 125–135

  CatalysisEnergy Materials
• 2021

  Role of Ligand on Photophysical Properties of Nanoclusters with fcc Kerneldas2021_1

  Das, A. K., Mekkat, R., Maity, S., Nair, A.S., Bhandary, S., Bhowal, R., Patra, A., Pathak, B., Chopra, D., Mandal, S*

  Inorg. Chem., 60, 24, 19270–19277

  NanoclustersExperimental Collaboration
• 2021

  Gold Deassembly: From Au44(SPh-tBu)28 to Au36(SPh-tBu)24 Nanocluster through Dynamic Surface Structure Reconstructiongratious2021

  Gratious, G., Nair, A.S., Mukherjee, S., Kachappilly, N., Pathak, B., Mandal, S*.

  J. Phys. Chem. Lett., 12, 45, 10987–10993

  NanoclustersExperimental Collaboration
• 2021

  Dimensional-Dependent Effects in Platinum Core–Shell-Based Catalysts for Fuel Cell Applicationsbharadwaj2021

  Bharadwaj, N., Nair, A.S. Pathak, B*.

  ACS Appl. Nano Mater. 4, 9, 9697–9708

  Energy MaterialsCatalysisNanoclusters
• 2021

  Computational strategies to address the catalytic activity of nanoclustersnair2021_1

  Nair, A.S., Pathak, B.*

  Wiley Interdiscip. Rev. Comput. Mol. Sci., 11, e1508

  NanoclustersCatalysisReview
• 2021

  Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reductiondas2021_2

  Das, A., Nair, A. S., Mandal,S. C., Pathak, B*

  ACS Appl. Nano Mater. 4, 8, 7758–7770

  NanoclustersCatalysisEnergy Materials
• 2021

  Switchable photon and phonon emission properties of an atomically precise Ag14 core-based two-dimensional silver cluster-assembled materialdas2021_3

  Das, A. K., Biswas, S., Thomas, A., Paul, S., Nair, A. S., Pathak, B., Singh, M. S., Mandal, S.*

  Mater. Chem. Front., 5, 8380-8386

  NanoclustersExperimental Collaboration
• 2021

  Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization studynair2021_2

  Nair, A.S., Anoop, A., Ahuja, R., Pathak, B.*

  J. Comp. Chem., 4, 084201

  NanoclustersCatalysisEnergy Materials
• 2020

  First principles investigation on the applicability of ruthenium as a potential ORR catalystnandi2020

  Nandi, S., Nair, A.S., Pathak, B.

  J Chem. Sci., 132, 2

  CatalysisEnergy MaterialsExperimental Collaboration
• 2020

  Defects Engineering on Ceria and C–C Coupling Reactions Using [Au11(PPh3)7I3] Nanocluster: A Combined Experimental and Theoretical Studydas2020_1

  Das, A. K., Mukherjee, S., R, S. S., Nair, A. S., Bhandary, S., Chopra, D., Sanyal, D., Pathak, B., Mandal, S.*

  ACS Nano, 14, 16681–16688

  NanoclustersCatalysisExperimental Collaboration
• 2020

  Synergistic Effect of Bridging Thiolate and Hub Atoms for the Aromaticity Driven Symmetry Breaking in Atomically Precise Gold Nanoclustermaman2020_1

  Maman, M. P.#, Nair, A.S.#, Nazeeja, A. M. A. H., Pathak, B., Mandal, S.*

  J. Phys. Chem. Lett., 11, 10052–10059

  NanoclustersExperimental Collaboration
• 2020

  Size Evolution Dynamics of Gold Nanoclusters at an Atom-Precision Level Ligand Exchange, Growth Mechanism, Electrochemical and Photophysical Propertiesmaman2020_2

  Maman, M. P.#, Nair, A. S.#, Cheraparambil, H., Pathak, B., Mandal, S.

  J. Phys. Chem. Lett., 11, 5, 1781-1788

  Nanoclusters
• 2020

  Elucidating Mechanistic Origin of the Catalytic Activity of the Fe(111) Surface and Nanoclusters toward the Electrochemical Nitrogen Reduction Reactiondas2020_2

  Das, A., Nair, A. S., Pathak, B.*

  J. Phys. Chem. C, 124, 37, 20193-20202

  CatalysisNanoclustersEnergy Materials
• 2020

  Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorenenair2020

  Nair, A. S., Ahuja, R.,Pathak, B.*

  Nanoscale Adv., 2, 8, 2410-2417

  CatalysisEnergy Materials
• 2019

  Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splittinggarg2019

  Garg, P., Nair, A. S., Rawat, K. S., Pathak, B.*

  J. Phys. Chem. C, 123, 22, 13419-13427

  CatalysisEnergy Materials
• 2019

  Computational Screening for ORR Activity of 3d Transition Metal Based M@Pt Core–Shell Clustersnair2019

  Nair, A. S., Pathak, B.*

  J. Phys. Chem. C, 123, 6, 3634-3644

  CatalysisNanoclustersEnergy Materials
• 2019

  Recent advancements in Pt-nanostructure-based electrocatalysts for the oxygen reduction reactionmahata2019

  Mahata, A., Nair, A. S., Pathak, B.*

  Catal. Sci. Technol., 9, 17, 4835-4863

  CatalysisReviewEnergy Materials
• 2019

  Identification of Intermediate Au22(SR)4(SR)14 Cluster on Ligand-Induced Transformation of Au25(SR)18 Nanoclustergeorge2019

  George, A., Sundar, A., Nair, A. S., Maman, M. P., Pathak, B., Ramanan, N., Mandal, S.*

  J. Phys. Chem. Lett. 10, 16, 4571-4576

  NanoclustersExperimental Collaboration