• M. Sahil,T. Singh, S. Ghosh and J. Mondal “3site Multisubstrate-Bound State of Cytochrome P450cam”,J.Am. Chem. Soc.,145, 23488 (2023)

  • M. Sahil, J. Singh, S. Sahu, S. K. Pal, A. Yadav, R. Anand and J. Mondal“Identifying Selectivity Filters in Protein Biosensor for Ligand Screening”,JACS Au,3,2800 (2023)

  • S. Sarkar, A. Guha, R. Sadhukhan, T. N. Narayanan and J. Mondal “Osmolytes as Cryoprotectants under Salt Stress”, ACS Biomater.Sci. Eng., 9,5639 (2023)

  • B. Dandekar, B. B. Majumdar and J. Mondal “Nonmonotonic Modulation of the Protein–Ligand Recognition Event by Inert Crowders”, J.Phys.Chem. B 127, 7449 (2023)

  • C. Ghosh, S. Menon, S. Ball, S. Goswami, J. Mondal and D. Das “Emergence of Catalytic Triad by Short Peptide Based Nanofibrillar Assemblies”, Nano Lett.23, 5828 (2023)

  • B. Dandekar, N. Ahalawat, S. Sinha and J. Mondal “Markov State Models Reconcile Conformational Plasticity of GTPase with Its Substrate Binding Event”,JACS Au 3, 1728 (2023)

  • S. Bandyopadhyay and J. Mondal “A deep encoder–decoder framework for identifying distinct ligand binding pathways”, J.Chem.Phys. 158,194103 (2023)

  • K. D. Tulsiyan, A. Mahalik, B. Dandekar, J. Mondal and H. S. Biswal “Enhancement of Peroxidase Activity in Magnetic Ionic Liquids”, ACS Sustainable Chem.Eng. 11, 8487 (2023)

  • Pragyan P. Parida , Deepa Saraswathi , Subbarao M.V. Mopidevi , Sreejith Raran-Kurussi “Advancing large-scale production of TEV protease through an innovative NT* tag-based fusion construct”, Curr. Res. Struct. Biol. Volume 6, 2023, 100106.

  • Saurabh Chandra Kandpal, Kgalaletso P Otukile, Shweta Jindal, Salini Senthil, Cameron Matthews, Sabyasachi Chakraborty, Lyudmila V. Moskaleva and Raghunathan Ramakrishnan, “Stereo-Electronic Factors Influencing the Stability of Hydroperoxyalkyl Radicals: Transferability of Chemical Trends across Hydrocarbons and ab initio Methods”, Phys. Chem. Chem. Phys. (2023)

  • Raghunathan Ramakrishnan and Shruti Jain, “Bandgaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model”, J. Chem. Phys. 159 (2023) 124702

  • Dipak Maiti, Rahul Sharma, Krishna R. Sahoo, Janmey Jay Panda, Ashique Lal, Anand Puthirath, P M Ajayan, and T. N. Narayanan, “On the Electronic and Spin-Valley Coupling of Vanadium Doped MoS2(1-x)Se2x Monolayers”, Journal of Physics: Condensed Matter DOI 10.1088/1361-648X/acf9d5 (2023)

  • Dipak Maity, Mihir Sahoo, Krishna Rani Sahoo, Saroj K. Nayak, T. N. Narayanan, and Rahul Sharma, “Strain-Tunable Ultrastable MoS2/Fluorographene Hybrid Photodetectors of High Responsivity”, ACS Applied Electronic Materials, doi.org/10.1021/acsaelm.3c00853 (2023)

  • Amar Kumar, Raheel Hammad, Mansi Pahuja, Raul Arenal, Kaushik Ghosh, Soumya Ghosh, and T. N. Narayanan, “Photo-Rechargeable Li Ion Batteries using TiS2 Cathode”,Small doi.org/10.1002/smll.202303319 (2023)

  • Nandita Mohandas, T. N. Narayanan, and Angel Cuesta, “Tailoring the Interfacial Water Structure by Electrolyte Engineering for Selective Electrocatalytic Reduction of Carbon Dioxide”,ACS Catalysis 13, 8384−8393(2023)

  • K. K. George Kurian, S. S. Sahoo, P. K. Madhu, G. Rajalakshmi, “Single-beam romm-temperature atomic magnetometer with large bandwidth and dynamic range”,Phys. Rev. Applied, 19, 054040 1-7, 2023

  • K. L. Ivanov, P. K. Madhu, G. Rajalakshmi , “Two-Dimensional (2D) NMR Methods”,Wiley, 2023

  • S. Menon and J. Mondal , “Conformational Plasticity in α-Synuclein and How Crowded Environment Modulates It”,J.Phys. Chem.B DOI:10.1021/acs.jpcb.3c00982 (2023)

  • A. Wasim, P. Bera and J. Mondal, “Development of a Data-Driven Integrative Model of a Bacterial Chromosome”, J. Chem. Theory Comput. DOI:10.1021/acs.jctc.3c00118 (2023)

  • T Maity, P Malik, S Bawari, S Ghosh, J Mondal, R Haldar, “Chemically routed interpore molecular diffusion in metal-organic framework thin films”, Nature Comm.14,2212 (2023)

  • N. Ahalawat, M. Sahil and J. Mondal, “Resolving Protein Conformational Plasticity and Substrate Binding via Machine Learning”, J. Chem. Theory Comput. DOI:10.1021/acs.jctc.2c00932 (2023)

  • A Mondal, SN Save, S Sarkar, D Mondal, J Mondal, S Sharma, P Talukdar, “A Benzohydrazide-Based Artificial Ion Channel that Modulates Chloride Ion Concentration in Cancer Cells and Induces Apoptosis by Disruption of Autophagy”, J. Am. Chem. Soc. DOI:10.1021/jacs.3c01451 (2023)

  • A Mondal, SN Save, S Sarkar, D Mondal, J Mondal, S Sharma, P Talukdar, “A Benzohydrazide-Based Artificial Ion Channel that Modulates Chloride Ion Concentration in Cancer Cells and Induces Apoptosis by Disruption of Autophagy”, J. Am. Chem. Soc. DOI:10.1021/jacs.3c01451 (2023)

  • M. Sahil, S. Sarkar and J. Mondal, “Long-time-step molecular dynamics can retard simulation of protein-ligand recognition process”,Biophysical Journal 122, 802 (2023)

  • Dong-Hui Chen, Ritesh Haldar and Christof Woell, “Stacking lanthanide-MOF thin films to yield highly sensitive optical thermometers”,ACS Appl. Mater. Interfaces, 2023. DOI: 10.1021/acsami.3c00860

  • V. Arunachalam, K. Sharma, K. R. Mote, P. K. Madhu, “Asynchronising five-fold symmetry sequence for better homonuclear polarisation transfer in magic-angle-spinning solid-state NMR”,Solid State Nucl. Magn. Reson. 124, 101858 1-9, 2023.

  • Nikhita Pasnuri, Manish Jaiswal, Krishanu Ray, Aprotim Mazumder, “Buffered EGFR signaling regulated by spitz-to-argos expression ratio is a critical factor for patterning the Drosophila eye”, PLOS Genetics (2023).

  • Sumit Bawari, T. N. Narayanan, and Jagannath Mondal, “Insights into the reaction pathways of platinum dissolution and oxidation during electrochemical processes”, Electrochemistry Communications 147 (2023) 107440.

  • Pallavi Thakur, Khorsed Alam, Prasenjit Sen, and T. N. Narayanan, “Polysaccharides Modified Cathodes for High-Capacity Rechargeable Non-Aqueous Li-O2 Batteries”, The Journal of Physical Chemistry Letters 14, 437−444 (2023)

  • Souvik Sadhukhan, Saroj Kumar Nandi*, “On the origin of universal cell shape variability in confluent epithelial monolayers”, eLife, 2023

  • Ritesh Haldar,* Adrija Ghosh, Tapas Kumar Maji*, “Charge transfer in metal-organic frameworks”,Chem Commun, 2023

  • Sabyasachi Chakraborty, Kalyaneswar Mandal, and Raghunathan Ramakrishnan, “Understanding the role of intramolecular ion-pair interactions in conformational stability using an ab initio thermodynamic cycle”, J. Phys. Chem. B (2023)

  • Cody M. Sterling, Chinnathambi Kamal, Alberto García-Fernández, Gabriel J. Man, Sebastian Svanström, Pabitra K. Nayak, Sergei M. Butorin, Håkan Rensmo, Ute B. Cappel, and Michael Odelius*, “Electronic Structure and Chemical Bonding in Methylammonium Lead Triiodide and Its Precursor Methylammonium Iodide”,J. Phys. Chem. C 2022

  • Rajan Jain, Preeti Yadav, and T. N. Narayanan, “Impact Absorbing Thermally Dissipative Epoxy Composite Liner for Helmets”,Advanced Engineering Materials (2022) [Cover Page]

  • Jonas D. Ziegler, Kai-Qiang Lin, Barbara Meisinger, Xiangzhou Zhu, Manuel Kober-Czerny, Pabitra K. Nayak, Cecilia Vona, Takashi Taniguchi, Kenji Watanabe, Claudia Draxl, Henry J. Snaith, John M. Lupton, David A. Egger, and Alexey Chernikov*, “Excitons at the Phase Transition of 2D Hybrid Perovskites”,ACS Photonics 2022

  • Prakriti Kayastha, Sabyasachi Chakraborty, and Raghunathan Ramakrishnan, “The resolution-vs.-accuracy dilemma in machine learning modeling of electronic excitation spectra”,Digital Discovery, 1, 689 (2022)

  • Saroj Kumar Nandi, Daniel Österle, Meta Heidenreich, Emmanuel D. Levy, and Samuel A. Safran, “Affinity and Valence Impact the Extent and Symmetry of Phase Separation of Multivalent Proteins”,Phys. Rev. Lett. 129, 128102

  • C. Mahato, S. Menon, A. Singh, S. Afrose, J. Mondal and D. Das, “Short Peptide-based Cross-β Amyloids Exploit Dual Residues for Phosphoesterase like Activity”,Chem. Sci. 13,9225 (2022)

  • D. Mondal, B. Dandekar, M. Ahmed, A. Mondal, J. Mondal, and P. Talukdar, “Selective and Rapid Water Translocation across Self-assembled Peptide-Diol Channel via the Formation of Dual Water Array”,Chem. Sci. 13,9614 (2022)

  • Krishna Rani Sahoo,Anku Guha, SumitBawari, Rahul Sharma, and T. N. Narayanan, “Basal Plane Activation of MoS2 by the Substitutional Doping of Vanadium Towards Electrocatalytic Hydrogen Generation”,ACS Applied Energy Materials doi.org/10.1021/acsaem.2c01819 (2022).

  • Sushree S. Sahoo, Soumya R. Mishra, G. Rajalakshmi, and Ashok K. Mohapatra, “Nonlinear magnetoelectric effect in atomic vapor and its application to precision radio-frequency magnetometry”,Physical Review A 105, 063509 , 2022.

  • Janmey Jay Panda, Krishna Rani Sahoo, Aparna Praturi, Nirmal K. Viswanathan, T. N. Narayanan,, and G. Rajalakshmi, “High-Sensitivity Characterization of Ultra-Thin Atomic Layers using Spin-Hall Effect of Light”,Journal of Applied Physics 132, 075302 (2022). Featured Article

  • Krishna Rani Sahoo, Janmey Jay Panda, Sumit Bawari, Rahul Sharma, Dipak Maity, Ashique Lal, Raul Arenal, G. Rajalakshmi and T. N. Narayanan, “Enhanced room-temperature spin-valley coupling in V-doped MoS2”,Physical Review Materials 6, 085202 (2022)

  • Arnab Sen, Abhisek Sinha, Sanket Sen, V. Sharma, and R. Gopal, “Above-threshold ionization of argon with ultrashort orbital-angular-momentum beams”,Phys. Rev. A 106, 023103 – 2022

  • Anku Guha, Mihir Sahoo, Khorsed Alam, Prasenjit Sen, and T. N. Narayanan, “Role of Water Structure in Alkaline Water Electrolysis”,iScience (2022)

  • Ashish Nadar, Yukti Arora, Pallavi Thakur, T. N. Narayanan, Arnab Bhattacharya, and Deepa Khushalani, “ReS2 vs MoS2: Viable Electrodes for Batteries and Capacitors”,Electrochemistry Communications 139, 107313 (2022)

  • Gabriel J. Man, Chinnathambi Kamal, Aleksandr Kalinko, Dibya Phuyal, Joydev Acharya, Soham Mukherjee, Pabitra K. Nayak, Håkan Rensmo, Michael Odelius & Sergei M. Butorin, “A-site cation influence on the conduction band of lead bromide perovskites”,Nature Communications volume 13, Article number: 3839 (2022)

  • P. Malik, and R. Haldar,* “Accessing Accelarated Molecular Diffusion by Nanopore Alignment in MOF Thin Film”,Mol. Syst. Des. Eng. 2022, DOI:10.1039/D2ME00091A

  • Purnati Khuntia, Simran Rawal, Rituraj Marwaha, and T.Das, “Actin-driven Golgi apparatus dispersal during collective migration of epithelial cells”,PNAS 2022, 119/26.

  • Susmita Sarkar, Anku Guha, T. N. Narayanan, and Jagannath Mondal, “Zwitterionic Osmolytes Revive Surface Charges under Salt-stress via Dual Mechanisms”,The Journal of Physical Chemistry Letters 13, 5660-5668 (2022)

  • Stephy Jose, Dipanjan Mandal, Mustansir Barma, Kabir Ramola, “Active random walks in one and two dimensions,”,Phys. Rev. E 105, 064103 (2022)

  • Soham Mukhopadhyay, Subhas C. Bera, Kabir Ramola, “Observation of two-step aggregation kinetics of Amyloid-β proteins from fractal analysis,”,Physical Biology 19, 046001 (2022)

  • Vishnu V. Krishnan, Kabir Ramola, Smarajit Karmakar, “Universal non-Debye low-frequency vibrations in sheared amorphous solids,”,Soft Matter, 18, 3395-3402 (2022)

  • B. Majumdar and J. Mondal, “Impact of Inert Crowders on Host–Guest Recognition Process”,J.Phys. Chem. B In Press (2022)

  • P. Bera, A. Wasim and J. Mondal, “Hi-C embedded polymer model of Escherichia coli reveals the origin of heterogeneous subdiffusion in chromosomal loci”,Phys. Rev. E. 105,064402 (2022)

  • S. Bandyopadhyay, B. Majumdar and J. Mondal, “Solvent’s Role in Cavity–Ligand Recognition Would Depend on the Mode of Ligand Diffusion”, J.Phys. Chem. B 126,2952 (2022)

  • Pallavi Thakur, Anand B. Puthirath, P. M. Ajayan, and T. N. Narayanan, “Iron Carbide Decorated Carbon Nanosphere- Sheet Hybrid based Rechargeable High Capacity Non-Aqueous Li–O2 Batteries”,Carbon 196, 320-326(2022).

  • Sumedha and Mustansir Barma, “Solution of the random field XY magnet on a fully connected graph”,J. Phys. A: Math. Theor. 55 095001(2022)

  • Sumedha and Mustansir Barma, “Phase transitions in XY models with randomly oriented crystal fields”,Phys. Rev. E 105, 024111 (2022)

  • Jesal D. Kotak and Mustansir Barma, “Bias induced drift and trapping on random combs and the Bethe lattice: Fluctuation regime and first order phase transitions”,Physica A 597, 127311 (2022)

  • R Ramanagoudr-Bhojappa, Y Miao, M Vig, “High affinity associations with α-SNAP enable calcium entry via Orai1 channels”,Plos one 16 (10), e0258670, 2021

  • Z. M. Hassan, P. G. Weidler, A. Nefedov, Y. Luo, S. Heissler, M. Tsosalas, R. Haldar,* and C. Woell, “Spectroscopic Investigation of Bianthryl-based Metal-organic Framework Thin Films and Their Photoinduced Topotactic Transformation”,Adv. Mater. Interfaces. 2022, 2102441

  • M. Mostaghimi, C. R. C. Rego, R. Haldar, C. Woell, W. Wenzel and M. Kozlowska, “Automated Virtual design of Organic Semiconductors Based on Metal-Organic Frameworks”,Frontiers in Materials. 2022, DOI: 10.3389/fmats.2022.840644

  • K.K.George Kurian, P.K.Madhu, G.Rajalakshmi, “Solid-state NMR signals at zero-to-ultra-low-field”,Journal of Magnetic Resonance Open, Volumes 10–11, June 2022, 100049

  • P.K.Madhu, Pramodh Vallurupalli, “NMR in India: A glimpse back, bright horizons ahead”,JMR Open, 10-11, 2022

  • Adi Cohen, Thomas M. Brenner, Johan Klarbring, Rituraj Sharma, Douglas H. Fabini, Roman Korobko, Pabitra K Nayak, Olle Hellman, Omer Yaffe,“Diverging Expressions of Anharmonicity in Halide Perovskites”,Wiley Online, 2022

  • Amit Gupta, Sabyasachi Chakraborty, Debhashree Ghosh, Raghunathan Ramakrishnan,“Data-driven modeling of S0 → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design”,J. Chem. Phys. 155, 244102 (2021)

  • Sriram Kumar, Sumit Bawari, Sreekanth Narayanaru, T. N. Narayanan, and Ashis Kumar Satpati, “Enhanced Electron Transfer Kinetics of Covalent Carbon Nanotube Junctions”,The Journal of Physical Chemistry C doi.org/10.1021/acs.jpcc.1c08697(2021)

  • J. Fritzsch, A. Korn, D. Surendran, M. Krueger, H. A. Scheidt, K. R. Mote, P. K. Madhu, S. Maiti, D. Huster, “Probing the influence of single-site mutations in the central cross-b region of amyloid b (1-40) peptides”,Biomolecules, 11, 1848-1865, 2021

  • X. Liu, A. Mazel, S. Marschner, Z. Fu, M. Muth, F. Kirchhoefer, G. Brenner-Weiss, S. Braese, S. Diring, F. Odobel, R. Haldar,* and C. Woell, “Photoinduced Delamination of Metal-organic Framework Thin Films by Spatioselective Generation of Reactive Oxygen Species”,ACS. Appl. Mater. Interfaces. 2021, DOI:10.1021/acsami.1c16173

  • S. Karmakar, A. Ghosh, K. Prasad, F. A. Rahimi, D. Rambabu, R. Haldar, and T. K. Maji, “Multicolour Lanthanide(III) Porous 1D Coordination Polymers: Tunable Wide Spectrum Emission and Efficient Cu(II) Sensing”,Dalton. Trans. 2021, DOI:10.1039/D1DT01860D

  • Amar Kumar, Pallavi Thakur, Rahul Sharma, Anand B. Puthirath, Pulickel M. Ajayan, and T. N. Narayanan, “Photo Rechargeable Li-Ion Batteries Using Nanorod Heterostructure Electrodes”,doi.org/10.1002/smll.202105029 (2021)

  • N. Ganesh, Kelly Schutt, Pabitra K. Nayak, Henry J. Snaith, and K. S. Narayan, “2D Position-Sensitive Hybrid-Perovskite Detectors”, DOI: 10.1021/acsami.1c15121

  • Jaya Krishna Koneru, Suman Sinha and Jagannath Mondal, “Molecular Dynamics Simulations Elucidate Oligosaccharide Recognition Pathways by Galectin-3 at Atomic Resolution”, J. Biol. Chem., (2021),297,101271

  • Sreejith Raran-Kurussi, Sarawata B.Sharwanlal, Deepa Balasubramanian, Kaustubh R.Mote, “A comparison between MBP- and NT* as N-terminal fusion partner for recombinant protein production in E. coli”,Protein Expr Purif, Volume 189, January 2022, 105991

  • Krishna Rani Sahoo, Rahul Sharma, Sumit Bawari, Vivek S., Pankaj Kumar Rastogi, Swapna S. Nair, Stephan L Grage, and T. N. Narayanan, “Room-Temperature Ferromagnetic, Wide Bandgap Semiconducting, Fluorinated Graphene-hBN Vertical Heterostructures”,Materials Today: Physics doi.org/10.1016/j.mtphys.2021.100547 (2021)

  • Sumit Bawari, Maya N. Nair, Jagannath Mondal, and T. N. Narayanan, “Elucidating the Mechanism of Nitrogen Doping in Graphene Oxide: Structural Evolution of Dopants and Role of Oxygen”,The Journal of Physical Chemistry C doi.org/10.1021/acs.jpcc.1c06270 (2021)

  • Jaya Krishna Koneru, Dube Dheeraj Prakashchand, Namita Dube,Pushpita Ghosh and Jagannath Mondal, “Spontaneous transmembrane pore formation by short-chain synthetic peptide”, Biophysical Journal,(2021) DOI: 10.1016/j.bpj.2021.08.033

  • Satyabrata Bandyopadhyay and Jagannath Mondal, “A deep autoencoder framework for discovery of metastable ensembles in biomacromolecules”,J. Chem. Phys.155,114106 (2021)

  • Debankur Das, Pappu Acharya, Kabir Ramola, “Long-range correlations in pinned athermal networks”,Physical Review E 104, 014503 (2021)

  • Pappu Acharya, Debankur Das, Kabir Ramola, “Disorder Perturbation Expansion for Athermal Crystals”,Physical Review E 104, 034608 (2021)

  • Anku Guha, Rahul Sharma, Krishna Rani Sahoo, Anand B. Puthirath, Naresh Shyaga, Pulickel M. Ajayan, and T. N. Narayanan, “One Dimensional Hollow Structures of 2O-PdS2 Decorated Carbon for Water Electrolysis”,ACS Applied Energy Materials doi.org/10.1021/acsaem.1c01703 (2021)

  • Abhinanda Kundu, Shubhadeep Chandra, Debdeep Mandal, Nicolas I. Neuman, Alok Mahata, Srinivas Anga, Hemant Rawat, Sudip Pal, Carola Schulzke, Biprajit Sarkar, Vadapalli Chandrasekhar, Anukul Jana, “Twisted PushPull Alkenes Bearing Geminal Cyclicdiamino and Difluoroaryl Substituents”,The Journal of Organic Chemistry

  • Arava Zohar, Michael Kulbak, Silver H. Turren-Cruz, Pabitra K. Nayak, Adi Kama, Anders Hagfeldt, Henry J Snaith, Gary Hodes*, and David Cahen*, “In Operando, Photovoltaic, and Microscopic Evaluation of Recombination Centers in Halide Perovskite-Based Solar Cells”,ACS Appl. Mater. Interfaces 2021

  • Debabrata Dhara, Pradeep Kumar Pal, Ramapada Dolai, Nicolas Chrysochos, Hemant Rawat, Benedict J. Elvers, Ivo Krummenacher, Holger Braunschweig, Carola Schulzke, Vadapalli Chandrasekhar,U. Deva Priyakumar and Anukul Jana, “Synthesis and reactivity of NHC-coordinated phosphinidene oxide”,Chem. Commun., 2021, DOI: 10.1039/D1CC04421D

  • Alok Mahata, Nicolas Chrysochos, Ivo Krummenacher, Shubhadeep Chandra, Holger Braunschweig*, Carola Schulzke*, Biprajit Sarkar*, Cem B. Yildiz*, and Anukul Jana*, “α,α′-Diamino-p-tetrafluoroquinodimethane: Stability of One- and Two-Electron Oxidized Species and Fixation of Molecular Oxygen”,J. Org. Chem. 2021, 86, 15, 10467–10473

  • Palash Bera, Abdul Wasim, Jagannath Mondal and Pushpita Ghosh, “Mechanistic underpinning of cell aspect ratio-dependent emergent collective motions in swarming bacteria”,Soft Matter, 2021, 17, 7322 – 7331

  • Gabriel J. Man, Cody M. Sterling, Chinnathambi Kamal, Konstantin A. Simonov, Sebastian Svanström, Joydev Acharya, Fredrik O. L. Johansson, Erika Giangrisostomi, Ruslan Ovsyannikov, Thomas Huthwelker, Sergei M. Butorin, Pabitra K. Nayak, Michael Odelius, and Håkan Rensmo, “Electronic coupling between the unoccupied states of the organic and inorganic sublattices of methylammonium lead iodide: A hybrid organic-inorganic perovskite single crystal”,Phys. Rev. B 104, L041302

  • Souvik Sadhukhan and Saroj Kumar Nandi, “Theory and simulation for equilibrium glassy dynamics in cellular Potts model of confluent biological tissue”,Phys. Rev. E 103, 062403

  • A. Nefedov,# R. Haldar,# Z. Xu, H. Kuehner, D. Hofmann, D. Goll, B. Sapotta, S. Hecht, M. Kritic, C. Rockstuhl, W. Wenzel, S. Braese, P. Tegeder, E. Zojer and C. Woell, “Avoiding The Center-symmetry Trap: Programmed Assembly of Dipolar Precusors into Porous, Crystalline Molecular Thin Films”,Adv. Mater. 2021, DOI:10.1002/adma.202103287

  • Pabitra K. Nayak, “RESEARCH HIGHLIGHTS: Perovskites”,MRS Bulletin (2021).

  • Pallavi Thakur, Khorsed Alam, Ahin Roy, Clive Downing, Valeria Nicolosi, Prasenjit Sen, and T. N. Narayanan, “Extending the Cyclability of Alkaline Zinc-Air Batteries: Synergistic Roles of Li+ and K+ Ions in Electrodics”,ACS Applied Materials & Interfaces doi.org/10.1021/acsami.1c08300 (2021).

  • Rahul Sharma, Prince Sharma, Krishna Rani Sahoo, Soumya Sankar, V.P.S. Awana, Mahesh Kumar, and T. N. Narayanan, “Giant Photoresponsivity of Transfer Free Grown Fluorographene – MoS2 Heterostructured Ultra-Stable Transistors”, Materials Today,doi.org/10.1016/j.mattod.2021.06.012 (2021)

  • Prakriti Kayastha, Raghunathan Ramakrishnan, “Machine learning modeling of materials with a group-subgroup structure”,Machine Learning: Science & Technology 2 (2021) 035035

  • S. Laha,# R. Haldar,# N. Dwarkanath, S. Bonakala, A. Sharma, A. Hazra, S. Balasubramanian and T. K. Maji, “A Dynamic Chemical Clip in Supramolecular Framework for Sorting Alkylaromatic Isomers using Thermodynamic and Kinetic Preferences”,Angew. Chem., Int. Ed. 2021

  • D. Prakaschchand and J Mondal, “Conformational Reorganization of Apolipoprotein E Triggered by Phospholipid Assembly”,J.Phys. Chem. B,120,1732-1745(2021)

  • K. L. Ivanov, K. R. Mote, M. Ernst, A. Equbal, P. K. Madhu, “Floquet theory in magnetic resonance: Formalism and applications”,Prog. Nucl. Magn. Reason. Specy.

  • A. Jha, K. R. Mote, S. Chandra, P. K. Madhu, J. Dasgupta, “Photoactive Anthraquinone-Based Host-Guest Assembly for Long-Lived Charge Separation”,J. Phys. Chem. C, 125, 10891-10900, 2021.

  • Amit Gupta, Sabyasachi Chakraborty, Raghunathan Ramakrishnan, “Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules”,Machine Learning: Science & Technology 2 (2021) 035010.

  • Sayantan Datta, Manish Jaiswal “Mitochondrial calcium at the synapse,”Mitochondrion Volume 59, July 2021, Pages 135-153

  • Nobuya Sakai, Ross Warren, Fengyu Zhang, Simantini Nayak, Junliang Liu, Sameer V. Kesava, Yen-Hung Lin, Himansu S. Biswal, Xin Lin, Chris Grovenor, Tadas Malinauskas, Aniruddha Basu, Thomas D. Anthopoulos, Vytautas Getautis, Antoine Kahn, Moritz Riede, Pabitra K. Nayak & Henry J. Snaith “Adduct-based p-doping of organic semiconductors,”Nature Materials (2021)

  • Arnab Sen, S. Mandal, Sanket Sen, Bhas Bapat, R. Gopal, and V. Sharma “Dissociation dynamics of multiply charged CH3I in moderately intense laser fields,”Phys. Rev. A 103, 043107

  • Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan “Troubleshooting unstable molecules in chemical space,” Chem. Sci., 2021,12, 5566-5573

  • Cody M. Sterling, Chinnathambi Kamal, Gabriel J. Man, Pabitra K. Nayak, Konstantin A. Simonov, Sebastian Svanström, Alberto García-Fernández, Thomas Huthwelker, Ute B. Cappel, Sergei M. Butorin, Håkan Rensmo, and Michael Odelius*,“Sensitivity of Nitrogen K-Edge X-ray Absorption to Halide Substitution and Thermal Fluctuations in Methylammonium Lead-Halide Perovskites,”J. Phys. Chem. C 2021, DOI: 10.1021/acs.jpcc.1c02017

  • Bhupendra Dandekar, Navjeet Ahalawat and Jagannath Mondal,“Reconciling conformational heterogeneity and substrate recognition in cytochrome P450,” Biophysical Journal, DOI: 10.1016/j.bpj.2021.02.040 (2021)

  • Ēriks Kupče, Kaustubh R. Mote, Andrew Webb, Perunthiruthy K. Madhu, Tim D.W. Claridge,“Multiplexing experiments in NMR and multi-nuclear MRI,” Prog. Nucl. Magn. Reason. Specy., 124–125, 1-56, 2021

  • Abdul Wasim, Ankit Gupta, Jagannath Mondal,“A Hi–C data-integrated model elucidates E. coli chromosome’s multiscale organization at various replication stages,” Nucleic Acids Research, 2021, doi.org/10.1093/nar/gkab094

  • Arka Som, Meenakshi Pahwa, Sumit Bawari, Nilanjana Das Saha,Ranjan Sasmal, Monica Swetha Bosco, Jagannath Mondal and Sarit S. Agasti,“Multiplexed optical barcoding of cells via photochemical programming of bioorthogonal host–guest recognition,” Chemical Science 2021, DOI: 10.1039/D0SC06860H

  • S.Mandal, R.Gopal, H.Srinivas, A.D’Elia, A.Sen, S.Sen, R.Richter, M.Coreno, B.Bapat, M.Mudrich, V.Sharma and S.R.Krishnan,“Coincident angle-resolved state-selective photoelectron spectroscopy of acetylene molecules: a candidate system for time-resolved dynamics,” 10.1039/d0fd00120a

  • Avijit Maiti, Fangyuan Zhang, Ivo Krummenacher, Moulika Bhattacharyya, Sakshi Mehta, Michael Moos, Christoph Lambert, Bernd Engels, Abhishake Mondal, Holger Braunschweig, Prince Ravat, Anukul Jana,“Anionic Boron- and Carbon-Based Hetero-Diradicaloids Spanned by a pPhenylene Bridge,” ja-2020-12624w (10.1021/jacs.0c12624)

  • Seyed-Fakhreddin Torabi, Anand T. Vaidya, Kazimierz T. Tycowski, Suzanne J. DeGregorio, Jimin Wang, Mei-Di Shu,Thomas A. Steitz, Joan A. Steitz,“RNA stabilization by a poly(A) tail 3ʹ-end binding pocket and other modes of poly(A)-RNA interaction,” Science (2021).

  • Pallavi Thakur, Jamsad Mannuthodikayil, Golap Kalita, Kalyaneswar Mandal, and T. N. Narayanan,“In Situ Surface Modification of Bulk or Nano Materials by Cytochrome-c for Active Hydrogen Evolution Catalysis,” Materials Chemistry Frontiers 5, 1295-1300 (2021)

  • Prakriti Kayastha, Raghunathan Ramakrishnan, “High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials,” J. Chem. Phys. 154, 061102 (2021)

  • Pabitra K. Nayak, “RESEARCH HIGHLIGHTS: Perovskites,” MRS Bulletin (2021)

  • Sambit Kumar Das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan, “Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies,” J. Chem. Phys. 154 (2021) 044113

  • N. Ahalawat and J Mondal, “An Appraisal of Computer Simulation Approaches in Elucidating Biomolecular Recognition Pathways,” J.Phys. Chem. Letters, 12, 633-641 (2021)

  • Mrinmoy Mukherjee and Jagannath Mondal,“Bottom-Up View of the Mechanism of Action of Protein-Stabilizing Osmolytes,”The Journal of Physical Chemistry B 2020 124 (50), 11316-11323

  • Mithilesh Kumar Nayak, Simon Suhr, Nicolas Chrysochos, Hemant Rawat, Carola Schulzke, Vadapalli Chandrasekhar, Biprajit Sarkar and Anukul Jana ,“Tethered CAAC-CAAC dimers: oxidation to persistent radical cations and bridging unit dependent reactivity/stability of the dications,”Chem. Commun.,2021

  • Samvit Mahapatra, Kabir Ramola, Mustansir Barma, “Light and heavy particles on a fluctuating surface: Bunchwise balance, irreducible sequences and local density-height correlations,” Phys. Rev. Research 2, 043279 (2020)

  • Vishnu V. Krishnan, Smarajit Karmakar, Kabir Ramola, “Singularities in Hessian element distributions of amorphous media” Phys. Rev. Research 2, 042025 (2020)

  • Debabrata Dhara, David Scheschkewitz, Vadapalli Chandrasekhar, Cem Burak Burak Yildiz and Anukul Jana “Reactivity of NHC/diphosphene-coordinated Au(I)-hydride” Chemical Communications, 2020, DOI: 10.1039/D0CC05461E

  • Shrreya Krishnamurthy, Padmini Pandey, Jagjit Kaur, Sudip Chakraborty, Pabitra Nayak, Aditya Sadhanala and Satishchandra B Ogale “Organic-Inorganic Hybrid and Inorganic Halide Perovskites: Structural and Chemical Engineering, Interfaces and Optoelectronic Properties” Journal of Physics D: Applied Physics, 2020

  • K. R. Mote, P. K. Madhu “Mapping dynamics in membrane proteins with solid-state NMR: Methods and examples” Solid-state NMR: Applications in Biomembrane Structure, IOP Publications, 2020

  • Yusuke Nishiyama, Vipin Agarwal and Rongchun Zhang “t1-noise suppression by γ-free recoupling sequences in solid-state NMR for structural characterization of fully protonated molecules at fast MAS” J. Phys. Chem. C, In Press (2020)

  • Stelbin Peter Figerez, Kiran Kumar Tadi, Krishna Rani Sahoo, Rahul Sharma, Ravi K. Biroju, Aleena Gigi, Aiswarya Anand K, Golap Kalita, and T. N. Narayanan “Molybdenum disulfide–graphene van der Waals heterostructures as stable and sensitive electrochemical sensing platforms” Tungsten doi.org/10.1007/s42864-020-00061-7 (2020).

  • Ioannis Papadakis, Michalis Stavrou,Sumit Bawari, T N Narayanan, and Stelios Couris “Outstanding Broadband (532 nm-2.2 μm) and Very Efficient Optical Limiting Performance of some Defect Engineered Graphenes” The Journal of Physical Chemistry Letters 11, 9515−9520 (2020).

  • Srinivas Anga, Shubhadeep Chandra, Pallavi Sarkar, Shubhajit Das, Debdeep Mandal, Abhinanda Kundu, Hemant Rawat, Carola Schulzke, Biprajit Sarkar, Swapan K. Pati, Vadapalli Chandrasekhar, Anukul Jana “Facile One‐Pot Assembly of Push‐Pull Imines by a Selective C‐F Substitution Process in Aryl Fluorides” doi.org/10.1002/ejoc.202001344.

  • Alok Mahata, Shubhadeep Chandra, Avijit Maiti, D. Krishna Rao, Cem B. Yildiz, Biprajit Sarkar, Anukul Jana “α,α′-Diamino-p-quinodimethanes with Three Stable Oxidation States” doi/10.1021/acs.orglett.0c02964.

  • Pabitra K. Nayak “Research Highlights: Perovskites” MRS Bulletin, October 2020, pp. 790-791

  • Sudeshna Patra, Pulickel M. Ajayan, and T. N. Narayanan “Dynamic Mechanical Analysis in Materials Science: The Novice’s Tale” Oxford Open Materials Science, itaa001

  • A. Maiti, S. Chandra, B. Sarkar and A. Jana “Acyclic Diaminocarbene-Based Thiele, Chichibabin, and Müller Hydrocarbons” Chem. Sci., 2020, DOI:10.1039/D0SC03622F

  • Hong-Guang Duan, Ajay Jha, Xin Li, Vandana Tiwari, Hanyang Ye, Pabitra K. Nayak, Xiao-Lei Zhu, Zheng Li, Todd J. Martinez, Michael Thorwart and R. J. Dwayne Miller, “Intermolecular vibrations mediate ultrafast singlet fission” Science Advances 18 Sep 2020:Vol. 6, no. 38, eabb0052 DOI: 10.1126/sciadv.abb0052

  • Medhavi Vishwakarma, Joachim P. Spatz and T.Das,“Mechanobiology of leader–follower dynamics in epithelial cell migration”Current Opinion in Cell Biology 2020, 66:97–103.

  • Medhavi Vishwakarma, Basil Thurakkal, Joachim P. Spatz and T.Das,“Dynamic heterogeneity influences the leader–follower dynamics during epithelial wound closure” Phil.Trans. R. Soc. B 375: 20190391.

  • Jishnu N. Nampoothiri, Yinqiao Wang, Kabir Ramola, Jie Zhang, Subhro Bhattacharjee, Bulbul Chakraborty,“Emergent Elasticity in Amorphous Solids” Phys. Rev. Lett. 125, 118002, (2020)

  • Hong-Guang Duan, Vandana Tiwari, Ajay Jha, Golibjon R. Berdiyorov, Alexey Akimov, Oriol Vendrell, Pabitra K. Nayak, Henry J. Snaith, Michael Thorwart, Zheng Li, Mohamed E. Madjet, and R. J. Dwayne Miller “Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite” J. Am. Chem. Soc. 2020

  • Lokeswara Rao Potnuru, Nghia Tuan Duong, Sahil Ahlawat, Sreejith Raran-Kurussi, Matthias Ernst, Yusuke Nishiyama and Vipin Agarwal “Accuracy of 1H-1H Distances Measured using Frequency Selective Recoupling and Fast Magic-Angle Spinning” DOI: 10.1063/5.0019717, J. Chem. Phys. 153, 084202 (2020)

  • Rahul Sharma, Juhi Pandey, Krishna Rani Sahoo, Kewal Singh Rana, Ravi K. Biroju, Wolfgang Theis, Ajay Soni and T. N. Narayanan, “Spectroscopic Correlation of Chalcogen Defects in Atomically Thin MoS2(1-x)Se2x Alloys”Journal of Physics: Materials 3, 045001 (2020)

  • Vaibhav Gupta, Saroj Kumar Nandi, and Mustansir Barma, “Size-stretched exponential relaxation in a model with arrested states” Phys. Rev. E 102, 022103 (2020)

  • Meta Heidenreich, Joseph M. Georgeson, Emanuele Locatelli, Lorenzo Rovigatti, Saroj Kumar Nandi, Avital Steinberg, Yotam Nadav, Eyal Shimoni, Samuel A. Safran, Jonathan P. K. Doye & Emmanuel D. Levy, “Designer protein assemblies with tunable phase diagrams in living cells” Nature Chemical Biology 16, 939–945(2020)

  • Pallavi Thakur, Munaiah Yeddala, Khorsed Alam, Shubhadeep Pal, Prasenjit Sen, and T. N. Narayanan, “Cobalt Nanoparticles Dispersed Nitrogen Doped Graphitic Nano spheres based Rechargeable High Performance Zinc-Air Batteries” ACS Applied Energy Materials, 10.1021/acsaem.0c01200 (2020)

  • Dhuppar, S., Roy S. and Mazumder, A. (2020) “γH2AX in the S Phase After UV Irradiation Corresponds to DNA Replication and Does Not Report on the Extent of DNA Damage” Molecular and Cellular Biology, doi: 10.1128/MCB.00328-20

  • Tapas Singha, Prasad Perlekar and Mustansir Barma,“Fixation in competing populations: Diffusion and strategies for survival” PHYSICAL REVIEW RESEARCH 2, 023412 (2020)

  • Krishna Rani Sahoo, T. Pradeep, Rahul Sharma, Sumit Bawari, Suman Mundlia, Satyaki Sasmal, Karthik V. Raman, T. N. Narayanan, and Nirmal K. Viswanathan,“Probing Proximity‐Tailored High Spin–Orbit Coupling in 2D Materials” Advanced Quantum Technologies (2020)

  • Pushpita Ghosh,“Thermodiffusion-induced traveling and shock waves in a colloidal solution” Phys. Rev. E 102, 012606.

  • Pabitra K. Nayak,“RESEARCH HIGHLIGHTS: Perovskites,” Volume 45, Issue 7 (Nanomaterials for Electrochemical Water Splitting) July 2020, pp. 515-516.

  • Isabel Vazquez-Fernandez, Silvia Mariotti, Oliver S. Hutter, Max Birkett, Tim D. Veal, Theodore D. C Hobson, Laurie J. Phillips, Lefteris Danos, Pabitra K. Nayak, Henry J. Snaith, Wei Xie, Matthew P. Sherburne, Mark Asta, and Ken Durose, “Vacancy-Ordered Double Perovskite Cs2TeI6 Thin Films for Optoelectronics,” doi/10.1021/acs.chemmater.0c02150.

  • Y.-H. Lin, ……, K. Sharma. P. K. Madhu,…P. K. Pabitra,…., H. J. Snaith, “A piperidinium salt stabilizes efficient metal-halide perovskite solar cells,” Science, 369, 96-102, 2020.

  • Nghia Tuan Duong, Sreejith Raran-kurussi, Yusuke Nishiyama, Vipin Agarwal, “Can proton-proton recoupling in fully protonated solids provide quantitative, selective and efficient polarization transfer?,”j.jmr.2020.106777.

  • Ardita Kilaj, Hong Gao, Diana Tahchieva, Raghunathan Ramakrishnan, Daniel Bachmann, Dennis Gillingham, O. Anatole von Lilienfeld, Jochen Küpper and Stefan Willitsch, “Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase,”Phys. Chem. Chem. Phys., 2020, 22, 13431-13439.

  • Bhupendra R Dandekar and Jagannath Mondal, “Capturing the protein-ligand recognition pathways in coarse-grained simulation,”J. Phys. Chem. Letters, 11,5302-5311, 2020

  • Archana V N, Pankaj Kumar Rastogi, Thoufeeq S, Vinayasree S, S Shaji, Raghavendra Reddy, Marco A. Garza-Navarro, Senoy Thomas,T N Narayanan and M. R. Anantharaman, “Engineering Nanostructured Spinel Ferrites by co-substitution for Total Water Electrolysis by Preferential Exposure of Metal Cations on the Surface,”Sustainable Energy & Fuels (2020).

  • Debdeep Mandal, Felix Stein, Shubhadeep Chandra, Nicolás I Neuman, Pallavi Sarkar, Shubhajit Das, Abhinanda Kundu, Arighna Sarkar, Hemant Rawat, Swapan Pati, Vadapalli Chandrasekhar,Biprajit Sarkar and Anukul Jana, “Trisubstituted Geminal Diazaalkenes Derived Transient 1,2-Carbodications,” Chem. Commun., 2020, DOI: 10.1039/D0CC02807J

  • Giulia Longo, Suhas Mahesh, Leonardo R. V. Buizza, Adam D. Wright, Alexandra J Ramadan, Mojtaba Abdi-Jalebi, Pabitra K Nayak, Laura M. Herz, and Henry J. Snaith, “Understanding the Performance Limiting Factors of Cs2AgBiBr6 Double-Perovskite Solar Cells,” ACS Energy Lett. 2020

  • S. Bawari, K. Sharma, G. Kalita, P. K. Madhu, T. N. Narayanan, J. Mondal, “Structural evolution of BCN systems from graphene oxide towards electrocatalytically active atomic layers,” Materials Chemistry Frontiers

  • K. Sharma, P. K. Madhu, V. Agarwal, K. R. Mote, “Simultaneous recording of intra- and inter-residue linking experiments for backbone assignments in proteins at MAS frequencies higher than 60 kHz,” J. Biomolecular NMR, 74, 229-237, 2020

  • A. Maity, B. Singh, K. Sharma, S. Paul, P. K. Madhu, V. Polshettiwar, “Crystal structure directed catalysis by aluminium metal-organic framework: Mechanistic insight into the role of coordination of Al sites and entrance size of catalytic pocket,” ACS Materials Lett. 2, 699-704, 2020

  • Kesavan P.S., Bohra D., Roy S. and Mazumder A., “Monitoring global changes in chromatin compaction states upon localized DNA damage, with tools of fluorescence anisotropy” Molecular Biology of the Cell doi: 10.1091/mbc.E19-08-0417

  • Dhuppar S., and Mazumder A., “Investigating cell cycle-dependent gene expression in the context of nuclear architecture at a single allele resolution” Journal of Cell Science doi: 10.1242/jcs.246330

  • Raghunathan Ramakrishnan,“Charge-transfer selectivity and quantum interference in real-time electron dynamics: Gaining insights from time-dependent configuration interaction simulations”J. Chem. Phys. 152, 194111 (2020);

  • Anku Guha and T. N. Narayanan,“Effect of ‘Water-in-Salt’ Electrolytes in the Electrochemical Hydrogen Evolution Reaction of Carbon Nanotubes” Journal of Physics: Energy doi.org/10.1088/2515-7655/ab8e25[Special Issue on Focus on India: Materials for Energy Applications]

  • Jamsad Mannuthodikayil, Sreekanth Narayanaru, Pallavi Thakur, Sumit Bawari, T. N. Narayanan, and Kalyaneswar Mandal,“Protein Denaturation Induced Electrocatalytic Hydrogen Evolution”doi.org/10.1016/j.carbon.2020.04.059(2020)

  • Pappu Acharya, Surajit Sengupta, Bulbul Chakraborty, Kabir Ramola,“Athermal Fluctuations in Disordered Crystals”Phys. Rev. Lett. 124, 168004,(2020)

  • S.Mandal, R.Gopal, M.Shcherbinin, A.D’Elia, H.Srinivas, R.Richter, M.Coreno, B.Bapat, M.Mudrich, S.R.Krishnan and V.Sharma “Penning spectroscopy and structure of acetylene oligomers in He nanodroplets” Phys Chem Chem Phys. 2020 Apr 29. doi: 10.1039/d0cp00689k. [Epub ahead of print]

  • Prachi Patel, Pabitra K. Nayak “nanoscale tomography using x-rays and electrons” MRS Bulletin, Volume 45, Issue 4, (2020)

  • Nandini Sharma, Navjeet Ahalawat, Padmani Sandhu, Erick Strauss, Jagannath Mondal, Ruchi Anand “Role of allosteric switches and adaptor domains in long-distance cross-talk and transient tunnel formation” Science Advances 6 (14),Vol. 6, no. 14, eaay7919; DOI: 10.1126/sciadv.aay7919

  • Atanu Dey, Virendra Kumar, Shubhadeep Pal, Anku Guha, Sumit Bawari, T. N. Narayanan , and. V. Chandrasekhar “A Tetranuclear Cobalt (II) Phosphate Possessing a D4R Core: An Efficient Water Oxidation Catalyst” Dalton Transactions doi.org/10.1039/D0DT00010H (2020).

  • Munaiah Yeddala, Pallavi Thakur, Anugraha A., and T. N. Narayanan“Electrochemically Derived Functionalized Graphene for Bulk Production of Hydrogen Peroxide”Beilstein Journal of Nanotechnology 11, 432-442 (2020) [Invited Article – Special Issue “Graphene and Beyond, Editors: Prof. G U Kulkarni and Prof. C. N. R. Rao].

  • Anku Guha, Nisheal M. Kaley, Jagannath Mondal, and T. N. Narayanan“Engineering the Hydrogen Evolution Reaction of Transition Metals: Effect of Li Ions”Journal of Materials Chemistry A doi.org/10.1039/C9TA12926J (2020).

  • M. G. Jain, G. Rajalakshmi, P. K. Madhu, V. Agarwal, K. R. Mote“Overcoming Prohibitively Large Radiofrequency Demands for the Measurement of Internuclear Distances with Solid-State NMR under Fast Magic-Angle Spinning”J. Phys. Chem. B, 124, 1444-1451, 2020

  • Theodore D. C. Hobson, Laurie J Phillips, Oliver S Hutter, Huw Shiel, Jack E N Swallow, Christopher N. Savory, Pabitra K Nayak, Silvia Mariotti, Bhaskar Das, Leon Bowen, Leanne A H Jones, Thomas J Featherstone, Matthew J. Smiles, Mark A Farnworth, Guillaume Zoppi, Pardeep K. Thakur, Tien-Lin Lee, Henry J. Snaith, Chris Leighton, David O. Scanlon, Vinod R Dhanak, Ken Durose, Tim D Veal, and Jonathan D Major“Isotype heterojunction solar cells using n-type Sb2Se3 thin films”DOI: 10.1021/acs.chemmater.0c00223

  • Carl Merrigan, Kabir Ramola, Rakesh Chatterjee, Nimrod Segall, Yair Shokef, Bulbul Chakraborty“Arrested States in Persistent Active Matter: Gelation without Attraction”Phys. Rev. Res. 2, 013260, (2020);

  • H. A. Vinutha, Kabir Ramola, Bulbul Chakraborty, Srikanth Sastry“Timescale divergence at the shear jamming transition”Granular Matter 22, 16 (2020);

  • Navjeet Ahalawat, Satyabrata Bandyopadhyay, and Jagannath Mondal“On the role of solvent in hydrophobic cavity–ligand recognition kinetics”J. Chem. Phys. 152, 074104 (2020); doi/abs/10.1063/1.5139584

  • Arnab Sen, T.Sairam, S.R.Sahu, Bhas Bapat, R.Gopal, V.Sharma“Hindered alignment in ultrashort, intense laser-induced fragmentation of O2“ J. Chem. Phys. 152, 014302 (2020); doi.org/10.1063/1.5130706

  • Vipin Agarwal,“The origin of negative cross-peaks in proton-spin diffusion experiments on fully protonated solids at fast MAS: A coherent or incoherent effect?.” J. Magn. Reson, 311, 106661 (2020) doi.org/10.1016/j.jmr.2019.106661

  • Debdeep Mandal, Shubhadeep Chandra, Nicolás I. Neuman, Alok Mahata, Arighna Sarkar, Abhinanda Kundu,Srinivas Anga, Hemant Rawat, Carola Schulzke, Kaustubh R. Mote, Vadapalli Chandrasekhar, and Anukul Jana,“Activation of Aromatic C-F Bonds by a N-Heterocyclic Olefin (NHO)” Chem. Eur. J. 2020, DOI: 10.1002/chem.202000276.

  • Mithilesh Kumar Nayak, Jessica Stubbe, Nicolas Neuman, Ramakirushnan Suriya Narayanan, Sandipn Maji, Carola Schulzke, Vadapalli Chandrasekhar, Biprajit Sarkar, and Anukul Jana,“N,N’-Ethylene-Bridged bis-2-Aryl-Pyrrolinium Cations to E-Diaminoalkenes: Non-Identical Stepwise Reversible Double-Redox Coupled Bond Activation Reactions” Chem. Eur. J. 2020, 26, 4425-4431.

  • Avijit Maiti, Jessica Stubbe, Nicolas Neuman, Pankaj Kalita, Prakash Duari, Vadapalli Chandrasekhar, Biprajit Sarkar, and Anukul Jana,“CAAC-Based Thiele and Schlenk Hydrocarbons” Angew. Chem. Int. Ed. 2020, 59, 6729-6734.

  • Biswajit Santra, Pankaj Kalita, Debdeep Mandal, Ramakirushnan Surya Narayanan, Atanu Dey, Nicolas Chrysochos, Volker Huch, Sourav Biswas, Debajyoti Ghoshal, E. Carolina Sañudo, Carola Schulzke, Vadapalli Chandrasekhar, and Anukul Jana,“Molecular Enneanuclear Cu II Phosphates Containing Planar Hexanuclear and Trinuclear Sub-Units: Syntheses, Structures, and Magnetism” Dalton Trans. 2020, 49, 2527−2536.

  • Debabrata Dhara, Shubhajit Das, Pankaj Kalita, Avijit Maity, Swapan Pati, David Scheschkewitz, Vadapalli Chandrasekhar, and Anukul Jana,“Influence of N-Heterocyclic Carbenes (NHCs) on the Hydrolysis of a Diphosphene” Dalton Trans., 2020,49, 993-997

  • K. Sharma, P. K. Madhu, V. Agarwal, K. R. Mote,“Simultaneous recording of intra- and inter-residue linking experiments for backbone assignments in proteins at MAS frequencies higher than 60 kHz.” J Biomol NMR (2020) doi:10.1007/s10858-019-00292-y

  • Baljeet Singh, Surender Kumar, Brij Kishore, and T. N. Narayanan,“Magnetic Scaffolds in Oil Spill Applications” Environmental Science: Water Research & Technology DOI:10.1039/C9EW00697D (2020)

  • Sudeshna Patra, Bhaskar Soman, Vineesh T V, Naresh S, and T. N. Narayanan,“Eggshell Membranes based Water Electrolysis Cells” Materials Chemistry Frontiers DOI: 10.1039/C9QM00665F (2020)

  • Joël Tchoufag, Pushpita Ghosh, Connor B. Pogue, Beiyan Nan, and Kranthi K. Mandadapu,“Mechanisms for bacterial gliding motility on soft substrates” pnas, 2019/11/21/1914678116

  • Sudeshna Patra, Pallavi Thakur, Bhaskar Soman, Anand B. Puthirath, Pulickel M. Ajayan, Santosh Mogurampelly, V. Karthik Chethan, and T. N. Narayanan,“Mechanistic insight into the improved Li ion conductivity of solid polymer electrolytes” RSC Advances,2019,9, 38646-38657

  • Prachi Bisht and Mustansir Barma,“Interface growth driven by a single active particle” Phys. Rev. E 100, 052120 (2019)

  • Pankaj Popli, Sayantani Kayal, Peter Sollich, and Surajit Sengupta,“Exploring the link between crystal defects and non-affine displacement fluctuations” Phys. Rev. E 100, 033002 (2019)

  • N. Shankaraiah, Surajit Sengupta and Gautam I. Menon,“Orientational correlations in fluids with quenched disorder” J. Chem. Phys. 151, 124501 (2019)

  • JK Koneru, X Zhu, J Mondal,“Quantitative Assessment of the Conformational Heterogeneity in Amylose across Force Fields”Journal of Chemical Theory and Computation 15 (11), 6203-6212 (2019)

  • M Mukherjee, J Mondal,“Osmolyte-Induced Macromolecular Aggregation Is Length-Scale Dependent”The Journal of Physical Chemistry B 123 (41), 8697-8703 (2019)

  • Pushpita Ghosh,“Emergent spatiotemporal instabilities in reactive spatially extended systems by thermodiffusion”10.1103/PhysRevE.100.042217

  • Bhanu Prasad Bhowmik, Pinaki Chaudhuri, and Smarajit Karmakar,“Effect of pinning on the yielding transition of amorphous solids” Physical Review Letters (Vol. 123, No. 18)

  • Anku Guha, Sreekanth Narayanru, Nisheal M. Kaley, D. Krishna Rao, Jagannath Mondal and T. N. Narayanan,“Mechanistic Insight into High Yield Electrochemical Nitrogen Reduction to Ammonia using Lithium Ions”Materials Today Communications

  • Shauri Chakraborty, Sakuntala Chatterjee and Mustansir Barma, “Dynamics of coupled modes for sliding particles on a fluctuating landscape “Phys. Rev. E 100.042117 (2019)

  • Sudeshna Patra, Munnaiah Yeddalla, Piyush Daga, and T. N. Narayanan,, “Anisotropic Mechanical Responses of Poly(ethylene oxide) based Lithium Ions Containing Solid Polymer Electrolytes, “Macromolecular Chemistry and Physics

  • J. K. Koneru, S. Sinha* and J. Mondal*, “In Silico Re-Optimization of Binding Affinity and Drug-Resistance Circumvention Ability in Kinase Inhibitors:Case study with RL-45 and Src kinase, “ J. Phys. Chem. B, 123, 6664 (2019)

  • B. Sarkar, Z. Siddiqui, P. K. Nguyen, N. Dube, W. Fu, S. Park, S. Jaisinghani, R. Paul, S. D. Kozuch, D. Deng, P. Montoro,M. Li, D. Sabatino,D. S. Perlin,W. Zhang, J. Mondal and V. A. Kumar, “Membrane-Disrupting Nanofibrous Peptide Hydrogels ,” ACS Biomater. Sci. Eng, 5,4657(2019)

  • Mukul G. Jain, G. Rajalakshmi, V. Agarwal, P. K. Madhu, K. R. Mote. “On the direct relation between REDOR and DIPSHIFT experiments in solid-state NMR.,”J. Magn. Reson.

  • Gumpena R, Lountos GT, Raran-Kurussi S, Tropea JE, Cherry S, Waugh DS., “Crystal structure of the human dual specificity phosphatase 1 catalytic domain.,”Protein Sci. 2018 Feb;27(2):561-567.

  • Lountos GT, Raran-Kurussi S, Zhao BM, Dyas BK, Burke TR Jr, Ulrich RG, Waugh DS., “High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.,”Acta Crystallogr D Struct Biol. 2018 Oct 1;74(Pt 10):1015-1026.

  • Rahul Sharma, Krishna Rani Sahoo, Pankaj Kumar Rastogi, Ravi K. Biroju, Wolfgang Theis, and T. N. Narayanan, “On the Synthesis of Morphology Controlled Transition Metal Dichalcogenides via CVD for Electrochemical Hydrogen Generation,” Physica Status Solidi (Rapid Research Letters) 1900257 (2019).

  • Sehmus Ozden, Sumit Bawari, Soumya Vinod, Ulises Martinez, Sandhya Susarla, Claudia Narvaez, Jarin Joyner, Chandra Sekhar Tiwari, T. N. Narayanan, P. M. Ajayan, “Interface and Defect Engineering of Hybrid Nanostructures Toward an Efficient HER Catalyst,” Nanoscale 11, 12489-12496 (2019).

  • Sumit Bawari, Sourav Pal, Shubhadeep Pal, Jagannath Mondal, and T. N. Narayanan, “Enhanced Photo-Electrocatalytic Hydrogen Generation in Graphene/hBN van der Waals Structures” The Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.9b01996 (2019) .

  • T. J. Vineeth Francis, Rashmi Ranjan Suna, P. K. Madhu, Nirmal K. Viswanathan, G. Rajalakshmi, “Ultra-sensitive single-beam atom-optical magnetometer using weak measurement method” AIP Advances, 9, 065113, 2019 .

  • Mrinmoy Mukherjee, Jagannath Mondal, and Smarajit Karmakar, “Role of α and β relaxations in collapsing dynamics of a polymer chain in supercooled glass-forming liquid” J. Chem. Phys. 150, 114503 (2019) .

  • Mustansir Barma, Satya N Majumdar and David Mukamel, “Fluctuation-dominated phase ordering at a mixed order transition” J. Phys. A: Math. Theor. 52, 254001 (2019).

  • Mrinmoy Mukherjee and Jagannath Mondal, “Osmolyte induced collapse of a charged macromolecule” J.Phys.Chem. B, 123,4636-4644 (2019).

  • Shubhadeep Pal, Sumit Bawari, Vineesh T. V., Naresh Shyaga, and T. N. Narayanan “Selenium Coupled Reduced Graphene Oxide as Single Atom Site Direct Four Electron Oxygen Reduction Reaction Catalyst,” ACS Applied Energy Materials 2019, 2, 3624−3632.

  • E. Kupce, K. R. Mote, P. K. Madhu, “Experiments with direct detection of multiple FIDs,” J. Magn. Reson. 304, 16-34, 2019.

  • M. G. Jain, K. R. Mote, P. K. Madhu, “NMR crystallography at fast magic-angle spinning frequencies: Application of novel recoupling methods,” Crystals, 9,231, 2019

  • Suchetan Pal, Angana Ray, Chrysafis Andreou, Yadong Zhou, Tatini Rakshit, Marek Wlodarczyk, Masatomo Maeda, Ricardo Toledo-Crow, Naxhije Berisha, Jiang Yang, Hsiao-Ting Hsu, Anton Oseledchyk, Jagannath Mondal, Shengli Zou and Moritz F. Kircher, “DNA-enabled rational design of fluorescence-Raman bimodal nanoprobes for cancer imaging and therapy,” Nature Communications volume 10, Article number: 1926 (2019)

  • Kshama Sharma, Asif Equbal, Niels Chr. Nielsen, and P. K. Madhu, “A unified heteronuclear decoupling picture in solid-state NMR under low radio-frequency amplitude and fast magic-angle-spinning frequency regime,” J. Chem. Phys. 150, 144201 (2019)

  • Rakesh Chatterjee, Nimrod Segall, Carl Merrigan, Kabir Ramola, Bulbul Chakraborty, and Yair Shokef, “Motion of active tracer in a lattice gas with cross-shaped particles,” J. Chem. Phys. 150, 144508 (2019).

  • Rutvij Bhavsar and Raghunathan Ramakrishnan, “Machine learning modeling of Wigner intracule functionals for two electrons in one-dimension,” J. Chem. Phys. 150, 144114 (1-9), 2019.

  • M. G. Jain, K. R. Mote, J. Hellwagner, G. Rajalakshmi, M. Ernst, P. K. Madhu, V. Agarwal, “Measuring strong one-bond dipolar couplings using REDOR in magic-angle spinning solid-state NMR,” J. Chem. Phys. 150, 134201, 2019.

  • Soorya. P. N, Pallavi Thakur, Aravind Puthirath Balan, Asha Ann Abraham, Femi Mathew, Munaiah Yeddala, Thoufeeq S, Chandrasekhar Tiwary, Senoy Thomas, T. N. Narayanan , P. M. Ajayan, and M. R. Anantharaman, “Two-Dimensional Amorphous Cr2O3 Modified Metallic Electrodes for Hydrogen Evolution Reaction,” Physica Status Solidi (Rapid Research Letters) 1900025 (2019).

  • Sabyasachi Chakraborty, Prakriti Kayastha, and Raghunathan Ramakrishnan , “The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling,” J. Chem. Phys. 150, 114106 (1-14), 2019.

  • P. K. Rastogi, Krishna Rani Sahoo, Pallavi Thakur, Rahul Sharma, Sumit Bawari, Ramakrishna Podila, and and T. N. Narayanan, “Graphene-hBN non-van der Waals Vertical Heterostructures for Four Electron Oxygen Reduction Reaction,” Physical Chemistry Chemical Physics , 21, 3942-3953 (2019)

  • Anjana R. Kammath, Raghunathan Ramakrishnan, “Exact separation of radial and angular correlation energies in two-electron atoms,” Chem. Phys. Lett. 720, 93-96, 2019.

  • P. Bielytskyi, D. Grasing, S. Zahn, K.R Mote, A. Alia, P. K. Madhu, J.Matysik “Assignment of NMR resonances of protons covalently bound to photochemically active cofactors in photosynthetic reaction centres by 13C-1H photo-CIDNP MAS-J-HMQC experiment,” J. Magn. Reson. 298, 64-76, 2019.

 

For previous publications, please refer Annual Reports