• “Theoretical insights into monovalent-metal-cation transmutation effects on lead-free halide double perovskites for optoelectronic applications”, Surajit Adhikari and Priya Johari*, Phys. Rev. Mater. (2023) (I.F.:3.980)
• “Experimental and theoretical evidence of ion engineering in nanocrystalline molybdenum disulfide memristor for non-filamentary switching actions and ultra-low-voltage synaptic features”, D. Das, J. Asirvatham, M. A. Luong, A. Claverie, Johari*, and A. Kanjilal*, J. Mater. Chem. C 11, 7782-7792 (2023) (I.F.: 8.067)
• “Computational and Experimental Investigations on the Effect of Crystallinity and Crystal Size on Na-Transport in nanoscaled Si: Implications for Si-Based Anodes for Na-Ion Batteries”, Ajay Kumar, Dwaipayan Chakraborty, Zubair Nabi, Nilesh Wadibhasme, Rajiv O. Dusane, Priya Johari*, Amartya Mukhopadhyay*, Journal of Solid State Electrochemistry 27, 1227-1240 (2023) (I.F.: 2.747)
• “Predicting sulphur-rich oxysulphide perovskites for water-splitting applications using machine learning”, Vidur Mithal, Surajit Adhikari, Priya Johari*, Advanced Theory and Simulations 2200694 (2023) (I.F.: 4.105)
• “Computational study of adsorption of magnesium polysulfides on VS4 magnesium sulfur batteries”, Abhiroop Paul, Madhu Pandey, and Priya Johari*, Materials Today: Proceedings 76, 352 (2023). (I.F.: 1.46)
• “Aliovalent Ta-Doping-Engineered Oxygen Vacancy Configurations for Ultralow Voltage Resistive Memory Devices: A DFT-Supported Experimental Study”, Arabinda Barman, Dip Das, Sujit Deshmukh, Pranab Kumar Sarkar, Debosmita Banerjee, René Hübner, Mukul Gupta, Chetan Prakash Saini, Shammi Kumar, Priya Johari, Sankar Dhar, Aloke Kanjilal*, ACS Applied Materials & Interfaces 14, 34822 (2022). (I.F.: 9.229)
• "Effect of cobalt doping on the enhanced energy storage performance of 2D vanadium diselenide: Experimental and theoretical investigations", Sree Raj K A, Surajit Adhikari, Sitara Radhakrishnan, Priya Johari and Chandra Sekhar Rout, Nanotechnology 33, 295703 (2022) (I.F.: 3.874)
• “Using Density Functional Theory to Correlate Charge-Transport Properties with Gas-Sensing by Organic Nanowires”, Dwaipayan Chakraborty, Vipin Kumar, Syed Mohammad Kamil, and Priya Johari*, ACS Appl. Nano. Mater. 4, 5972 (2021) (I.F.: 5.097)
• “Metal-induced progressive alteration of conducting states in memristors for implementing an efficient analog memory: a DFT-supported experimental approach”, Das, A. Barman, P. K. Sarkar, P. Rajput, S. N. Jha, R. Hübner, D. Kanjilal, P. Johari,*and A. Kanjilal, J. Mater. Chem. C 9, 3136-3144 (2021). (I.F.: 7.393)
• “Magnesium polysulfide catholyte (MgSx): Synthesis, electrochemical and computational study for magnesium-sulfur battery application”, Divyamahalakshmi Muthuraj, Madhu Pandey, Murali Krishna, Arnab Ghosh, Raja Sen, Priya Johari*, and Sagar Mitra*, Journal of Power Sources 486, 229326 (2021) (I.F.: 9.127)
• “Energy storage performance of 2D MoS2 and carbon nanotube heterojunctions in symmetric and asymmetric configuration”, Sithara Radhakrishnan, Sree Raj K A, Susendaran Ravi Kumar, Priya Johari*, and Chandra Sekhar Rout*, Nanotechnology 32, 155403 (2021) (I.F.: 3.874)
• “Modulation of electronic and transport properties of bilayer heterostructures: InSe/MoS2 and InSe/h-BN as the prototype”, Raja Sen, Kasturie Jatkar, and Priya Johari*, Phys. Rev. B 101, 235425 (2020). (I.F.: 4.036)
• “First-Principles Investigation of the 1T-HfTe2 Nanosheet for Selective Gas Sensing”, Dwaipayan Chakraborty and Priya Johari*, ACS Appl. Nano. Mater. 3, 5160 (2020). (I.F.: 5.097)
• "Synergistic Effect of Singly Charged Oxygen Vacancies and Ligand-Field for Regulating Transport Properties of Resistive Switching
  Memories", Dip Das, Arabinda Barman, Santosh Kumar, Anil Sinha, Mukul Gupta, Rahul Singhal, Priya Johari*, Aloke Kanjilal*, J. Phys. Chem. C 123, 26812 (2019). (I.F.: 4.126)
• “The Study of Higher Discharge Capacity, Phase Transition and Relative Structural Stability in Li2FeSiO4 Cathode upon Lithium Extraction using Experimental and Theoretical Approach and Full-cell Prototype Study”, Shivani Singh, Anish Raj, Manas Panda, Raja Sen, Priya Johari*, Anil Sinha, Sher Singh Meena, and Sagar Mitra*, ACS Applied Energy Materials 2, 6584 (2019). (I.F.: 6.024)
• "Control of Functionalities in GO: Effect of Bronsted acids as Supported by Ab-initio Simulations and Experiments", Nisha Yadav, Vedha Kallur, Dwaipayan Chakraborty, Priya Johari*, and Bimlesh Lochab*, ACS Omega 4, 9407 (2019). (I.F.: 3.512)
• “Structure-Property Relationship in an Organic Semiconductor: Insights from Energy Frameworks, Charge Density Analysis and Diode Device”, Kunal Kumar Jha, Yogesh Yadav, Shashi B. Srivastava, Dwaipayan Chakraborty, Priya Johari, Samarendra P. Singh, and Parthapratim Munshi*, Crystal Growth & Design 19, 3019 (2019). (I.F.: 4.076)
• “Stable 1D-Sn2X3(X = S, Se) Nanochains as Promising Material for Opto-Electronic and Thermo-Electronic Devices: A Comparison with 3D-Sn2X3”, Raja Sen and Priya Johari*, ACS Applied Materials & Interfaces 11, 12733 (2019). (I.F.: 9.229)
• “Enhanced and Faster Potassium Storage in Graphene with Respect to Graphite: A Comparative Study with Lithium Storage”, Farjana J. Sonia, Manoj K. Jangid, M. Aslam*, Priya Johari*, and Amartya Mukhopadhyay*, ACS Nano 13, 2190 (2019). (I.F.: 15.881)
• "Influence of Pendant Group on Mobility of Organic Thin Film Transistor in Correlation with Reorganization Energy of Molecules", Kalyani Patrikar, Nakul Jain, Dwaipayan Chakraborty, Priya Johari*, V. Ramgopal Rao and Dinesh Kabra*, Advanced Functional Materials 29, 1805878 (2019). (I.F.: 18.808)
• “Kinetics of thermally activated triplet fusion as a function of polymer chain packing in boosting the efficiency of organic light emitting diodes”, Amrita Dey,* Naresh Chandrasekaran, Dwaipayan Chakraborty, Priya Johari,* Christopher R. McNeill, Akshay Rao, and Dinesh Kabra,* , npj Flexible Electronics 2, 28 (2018). (I.F.: 12.740)
• “Strategical Designing of Donor-Acceptor-Donor Based Organic Molecules for Tuning Their Linear Optical Properties", Raja Sen, Samarendra P. Singh, and Priya Johari*, J. Phys. Chem. A 122, 492 (2018). (I.F.: 2.781)
• "Understanding the Lithiation of Sn Anode for High Performance Li-ion Batteries with Exploration of Novel Li-Sn Compounds at Ambient and Moderately High Pressure", Raja Sen and Priya Johari*, ACS Applied Materials & Interfaces 9, 40197 (2017). (I.F.: 9.229)
• “Impact of Cl doping on electrochemical performance in orthosilicate (Li2FeSiO4): A DFT supported experimental approach” Shivani Singh, Anish Raj, Raja Sen, Priya Johari*, and Sagar Mitra*, ACS Applied Materials & Interfaces 9, 26885 (2017). (I.F.: 9.229)
• “Understanding the Li-storage in few layers graphene with respect to bulk graphite: experimental, analytical, and computational study”, Farjana J. Sonia, Manoj K. Jangid, Balakrishna Ananthoju, M. Aslam*, Priya Johari*, and Amartya Mukhopadhyay*, J. Mater. A 5, 8662 (2017). (I.F.: 12.732)
• “Rationally Designed Donor-Acceptor Scheme based Molecules for Applications in Opto-Electronic Devices”, T. S. Sundar, R. Sen, and Johari*, Phys. Chem. Chem. Phys. 18, 9133 (2016). (I.F.: 4.449)
• “Dependence of the Structure and Electronic Properties of D–A–D Based Molecules on the D/A Ratio and the Strength of the Acceptor Moiety” Johari* and S. P. Singh, J. Phys. Chem. C 119, 14890 (2015). (I.F.: 4.509)
• “An Experimental and Computational Study to Understand Lithium Storage Mechanism in Molybdenum Disulphide”, U. K. Sen, Johari*, S. Basu, C. Nayak, and S. Mitra*, Nanoscale 6, 10243 (2014). (I.F.: 7.760)
• “Li Segregation Induces Structure and Strength Changes at the Amorphous Si/Cu Interface”, M. E. Stournara, X. Xiao, Y. Qi, Johari, P. Lu, B. W. Sheldon, H. Gao, and V. B. Shenoy, Nano Letters 13, 4759 (2013). (I.F.: 13.779)
• “Tuning the Electronic Properties of semi-conducting Transition Metal Dichalcogenides by Applying Mechanical Strains”, Johari* and V. B. Shenoy, ACS Nano 6, 5449 (2012). (I.F.: 13.709)
• “The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-ion Batteries: An Ab-Initio Molecular-Dynamics Study”, Johari*, Y. Qi, and V. B. Shenoy, Nano Letters 11, 5494 (2011). (I.F.: 13.779)
• “Modulating Optical Properties of Graphene Oxide: Role of Prominent Functional Groups”, Johari* and V. B. Shenoy, ACS Nano 5, 7640 (2011). (I.F.: 13.709)
• “Tunable Dielectric Properties of Transition Metal Dichalcogenides”, Johari* and V. B. Shenoy, ACS Nano 5, 5903 (2011). (I.F.: 13.709)
• “The Structure and Electronic Properties of Graphene on Polycrystalline Ni(111)”, J. Sun, J. B. Hannon, A. A. Bol, R. M. Tromp, Johari, V. B. Shenoy, and K. Pohl, ACS Nano 4, 7073 (2010). (I.F.: 13.709)
• “Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study”, Sony*, A. Shukla, and C. Ambrosch-Draxl , Phys. Rev. B 82, 035213 (2010). (I.F.: 3.718)
• “Elastic softening of amorphous and crystalline Li–Si Phases with increasing Li concentration: A first-principles study”, V. B. Shenoy, Johari, and Y. Qi, J. Power Sources 195, 6825 (2010). (I.F.: 6.945)
• “A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser–Parr–Pople model”, Sony and A. Shukla, Computer Physics Communications 181, 821 (2010). (I.F.: 3.268)
• “Large-scale correlated study of excited state absorptions in naphthalene and anthracene”, Sony and A. Shukla, J. Chem. Phys. 131, 014302 (2009). (I.F.: 2.894)
• “Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li2O and LiCl”, Sony and A. Shukla, Phys. Rev. B 77, 075130 (2008). (I.F.: 3.718)
• “Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype”, Sony*, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, Phys. Rev. Lett. 99, 176401 (2007). (I.F.: 8.839)
• “Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals”, U. Wedig, M. Jansen, B. Paulus, K. Rosciszewski, and Sony, Phys. Rev. B 75, 205123 (2007). (I.F.: 3.718)
• “Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian”, Sony and A. Shukla, Phys. Rev. B 75, 155208 (2007). (I.F.: 3.718)
• “Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of insulators”, Sony and A. Shukla, Phys. Rev. B 73, 165106 (2006). (I.F.: 3.718)
• “Photoinduced absorption in disubstituted polyacetylenes: Comparison of theory with experiments”, Sony and A. Shukla, Phys. Rev. B 71, 165204 (2005). (I.F.: 3.718)
• “A correlated study of linear optical absorption in tetracene and pentacene”, Sony and A. Shukla, Synth. Met. 155, 316 (2005). (I.F.: 1.829)
• “Photoinduced absorption and nonlinear optical properties of disubstituted polyacetylenes: Theory”, A. Shukla, and Sony, Synth. Met. 155, 368 (2005). (I.F.: 1.829)

“Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators”, P. Sony and A. Shukla, Phys. Rev. B 70, 241103 ( R ) (2004). (I.F.: 3.718

• “Promising Anode Materials for the Li-ion Batteries: Exploration and Identification from In-silico Studies”, Invited talk at Asian Conference on Electrochemical Power Sources 11, Singapore, 11-14 December 2022.
• "First-principles Density Functional Theory Based Simulations: Electronic and Transport Properties of Potential Materials for the Application in Solar Cells and Sensors", Invited talk at TCAD Based Modelling & Simulation of Advanced Semiconductor Devices, SnIoE, 23 - 31 January 2023.
• Attended Nature Conferences "Breaking Barriers for Gender Equity Through Research", during March 9-10, 2022.
• Attended " "Workshop on Electrochemical Energy Storage: Theory, Experiments, and Applications", organized by ICTP Italy, held via online mode every week during May 5-26, 2022.
• “In-silico study of promising anode materials for Li-ion batteries”, Invited talk at a one-day e-webinar on “Emergent Materials for Energy Storage and Sensing” organized by CSIR-IMMT and SNU on 12 May 2022.
• “Study of Potential Materials for the Technological Advancement”, talk at VAIBHAV Summit in Computational Sciences Vertical and Computational Natural Sciences Horizontal, 23 October 2020.
• “Computationally Predicted Materials for Clean and Efficient Energy Applications”, Priya Johari, Invited talk at “Symposium on Emerging Materials”, SNU, India, held on August 12, 2017.
• “The Unexplored Thermodynamically Stable Li-Sn”, Priya Johari, Invited talk at 10th International Conference on Computational Physics, Macao, held during January 16-20, 2017.
• “The Unexplored Thermodynamically Stable Li-SN Compounds at Ambient and High Pressure”, Priya Johari, Invited talk at IUMRS-ICYRAM2016, Bangalore, held during December 11-15, 2016.
• “Prediction of novel thermodynamically stable lithium-tin binary compounds at ambient and high pressure”, Raja Sen and Priya Johari, Raja Sen selected for oral presentation in APS March Meeting, held during March 13-16, 2017 at New Orleans, Louisiana, USA.
• “A meticulous study of promising anode materials for Li-ion batteries”, invited talk at Indo-US Workshop on Recent Advances in Multiscale, Multiphysics Analysis of Energy Conversion in Li-ion Batteries”, IIT Bombay during June 17-19, 2016.
• “Computationally Predicted Materials for Energy Generation and Storage Devices” P. Johari, invited talk at ICAER 2015, IIT Bombay on December 17, 2015.
• “Novel Materials for Energy Applications: Molecules to Bulk”, P. Johari, Invited talk at “9th USPEX Workshop”, Potiers, France, June 25-30, 2015.

“Exploring potential materials for opto-electronic and energy applications”, P. Johari, Invited talk at “8th USPEX Workshop”, U. P., India, January 20-24, 2015.

• “Development of new Mg-S Battery Chemistry and Electrodes through Synthesis, Characterization, and Simulations”, Sagar Mitra, Bimlesh Lochab, and Priya Johari, 74.40 Lakhs (3 Years).
• “Atomistic simulations of hybrid films of two-dimensional materials using ab-initio methods”, Priya Johari, 9 Lakhs (3 Years).