Publications-2021

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