Publications

[50] P., Kumar, T. Waghmare, S. Kumar, R. Banerjee, S. K. Chakraborty, S. Ghosh, D. K. Goswami, S. Mukherjee, D. Pradhan, and P. K. Sahoo. "Harnessing Layer-Controlled Two-dimensional Semiconductors for Photoelectrochemical Energy Storage via Quantum Capacitance and Band Nesting." arXiv preprint arXiv:2502.20107 (2025). 

[49] Z. Singh, A Kumar, S. Mukherjee. "Unveiling magnetic transition-driven lattice thermal conductivity switching in monolayer VS2. Nanoscale. 2025 Mar 13;17(11):6550-61. 

[48] Avula, Indu, Zimmi Singh, S. Mukherjee, and Mangal Roy. "Micromechanical behaviour of BCC phases in TiTaNbZrMo and Ti5Ta35Nb20Zr20Mo20 refractory high entropy alloys for total joint replacement." Scripta Materialia 257 (2025): 116478. 

[47] V. Maithani, S. Das, and S. Mukherjee, “Cooperative Transport of Lithium in Disordered Li10MP2S12 (M = Sn, Si) Electrolytes for Li-Ion Batteries,” Chemistry of Materials (2024).

[46] A. Chavan, I. Avula, S. N Sahoo, S. Biswal, S. Mandal, M. Musthafa, S. Roy, S Kumar Nandi, S. Mukherjee, and M Roy. "Functional Medium Entropy Alloys for Joint Replacement: An Atomistic Perspective of Material Deformation and a Correlation to Wear, Corrosion, and Biocompatibility". Acta Biomaterialia (2024). 

[45] A. Anuragi, A. Das, A. Baski, V. Maithani, and S. Mukherjee. "Machine learning predicted inelasticity in defective two-dimensional transition metal dichalcogenides using SHAP analysis." Physical Chemistry Chemical Physics 26, no. 21 (2024): 15316-15331. 

[44]  A. Baski, Z. Singh, and S. Mukherjee. "Vacancy-mediated inelasticity in two-dimensional vanadium-based dichalcogenides." Physical Chemistry Chemical Physics 26, no. 5 (2024): 4668-4682. 

[43]  I. Avula, A. Chavan, S. Mukherjee, and M. Roy. "Phase stability and mechanical properties of Ta enriched TiTaNbZrMo refractory high entropy alloys." Journal of Alloys and Compounds 989 (2024): 174408. 

[42] H. R. Nadella, S. Mukherjee, A. Anand, and C. V. Singh. "Machine Learning Enabled Prediction of High Stiffness 2D Materials." ACS Materials Letters 6 (2024): 729-736. 

[41]  D. Verma, P. Kumar, S. Mukherjee, D. Thakur, C. V. Singh, and V. Balakrishnan, “Interplay between Thermal Stress and Interface Binding on Fracture of WS2 Monolayer with Triangular Voids,” ACS Applied Materials & Interfaces, vol. 14, no. 14, pp. 16876–16884, 2022.

[40]   T. Qureshi et al., “Graphene-based anti-corrosive coating on steel for reinforced concrete infrastructure applications: Challenges and potential,” Construction and Building Materials, vol. 351, p. 128947, 2022.

[39]  V. Pakharenko et al., “Chemical and molecular structure transformations in atomistic conformation of cellulose nanofibers under thermal environment,” npj Materials Degradation, vol. 6, no. 1, pp. 1–7, 2022.

[38]    H. Li, S. Barui, S. Mukherjee, and K. Chattopadhyay, “Least Squares Twin Support Vector Machines to Classify End-Point Phosphorus Content in BOF Steelmaking,” Metals, vol. 12, no. 2, p. 268, 2022.

[37]    T. Cui et al., “Mechanical reliability of monolayer MoS2 and WSe2,” Matter, vol. 5, no. 9, pp. 2975–2989, 2022.

[36]  D. Chen, S. Mukherjee, C. Zhang, Y. Li, B. Xiao, and C. V. Singh, “Two-dimensional square metal organic framework as promising cathode material for lithium-sulfur battery with high theoretical energy density,” Journal of Colloid and Interface Science, vol. 613, pp. 435–446, 2022.

[35]  C. Wang et al., “Deciphering Interfacial Chemical and Electrochemical Reactions of Sulfide‐Based All‐Solid‐State Batteries,” Advanced Energy Materials, vol. 11, no. 24, p. 2100210, 2021.

[34]  V. Pakharenko et al., “Thermoconformational Behavior of Cellulose Nanofiber Films as a Device Substrate and Their Superior Flexibility and Durability to Glass,” ACS Applied Materials & Interfaces, vol. 13, no. 34, pp. 40853–40862, 2021.

[33]   F. Najafi et al., “Fatigue resistance of atomically thin graphene oxide,” Carbon, vol. 183, pp. 780–788, 2021.

[32]   X. Yang et al., “Determining the limiting factor of the electrochemical stability window for PEO-based solid polymer electrolytes: main chain or terminal–OH group?,” Energy & Environmental Science, vol. 13, no. 5, pp. 1318–1325, 2020.

[31]  X. Yang et al., “Phase evolution of a prenucleator for fast Li nucleation in all‐solid‐state lithium batteries,” Advanced Energy Materials, vol. 10, no. 37, p. 2001191, 2020.

[30]  C. Wang et al., “Interface-assisted in-situ growth of halide electrolytes eliminating interfacial challenges of all-inorganic solid-state batteries,” Nano Energy, vol. 76, p. 105015, 2020.

[29]   C. Qian et al., “Electrolyte-phobic surface for the next-generation nanostructured battery electrodes,” Nano Letters, vol. 20, no. 10, pp. 7455–7462, 2020.

[28]   F. Najafi, G. Wang, S. Mukherjee, T. Cui, T. Filleter, and C. V. Singh, “Toughening of graphene-based polymer nanocomposites via tuning chemical functionalization,” Composites Science and Technology, vol. 194, p. 108140, 2020.

[27]   S. Mukherjee, L. Kavalsky, K. Chattopadhyay, and C. V. Singh, “Dramatic improvement in the performance of graphene as Li/Na battery anodes with suitable electrolytic solvents,” Carbon, vol. 161, pp. 570–576, 2020.

[26]   S. Mukherjee, R. Alicandri, and C. V. Singh, “Strength of graphene with curvilinear grain boundaries,” Carbon, vol. 158, pp. 808–817, 2020.

[25]   L. Kavalsky, S. Mukherjee, and C. V. Singh, “Compression-induced resistance of singlet oxygen dissociation on phosphorene,” Physical Review Materials, vol. 4, no. 2, p. 021001, 2020.

[24]  M. Jiang et al., “Materials perspective on new lithium chlorides and bromides: insights into thermo-physical properties,” Physical Chemistry Chemical Physics, vol. 22, no. 39, pp. 22758–22767, 2020.

[23]  T. Cui,  S. Mukherjee  et al., “Fatigue of graphene,” Nature materials, vol. 19, no. 4, pp. 405–411, 2020.

[22]  H. Sun, S. Mukherjee, Z. Shi, and C. V. Singh, “Elastomer-like deformation in high-Poisson’s-ratio graphene allotropes may allow tensile strengths beyond theoretical cohesive strength limits,” Carbon, vol. 143, pp. 752–761, 2019.

[21]   J. Phull, J. Egas, S. Barui, S. Mukherjee, and K. Chattopadhyay, “An application of decision tree-based twin support vector machines to classify dephosphorization in bof steelmaking,” Metals, vol. 10, no. 1, p. 25, 2019.

[20]  S. Barui, S. Mukherjee, A. Srivastava, and K. Chattopadhyay, “Understanding dephosphorization in basic oxygen furnaces (BOFs) using data driven modeling techniques,” Metals, vol. 9, no. 9, p. 955, 2019.

[19]   C. Trudeau, L.-I. Dion-Bertrand, S. Mukherjee, R. Martel, and S. G. Cloutier, “Electrostatic deposition of large-surface graphene,” Materials, vol. 11, no. 1, p. 116, 2018.

[18]  S. Mukherjee, L. Kavalsky, and C. V. Singh, “Ultrahigh storage and fast diffusion of Na and K in blue phosphorene anodes,” ACS applied materials & interfaces, vol. 10, no. 10, pp. 8630–8639, 2018.

[17]   S. Mukherjee, L. Kavalsky, K. Chattopadhyay, and C. V. Singh, “Adsorption and diffusion of lithium polysulfides over blue phosphorene for Li–S batteries,” Nanoscale, vol. 10, no. 45, pp. 21335–21352, 2018.

[16]   S. Mukherjee, A. Banwait, S. Grixti, N. Koratkar, and C. V. Singh, “Adsorption and diffusion of lithium and sodium on defective rhenium disulfide: A first principles study,” ACS applied materials & interfaces, vol. 10, no. 6, pp. 5373–5384, 2018.

[15]    L. Kavalsky, S. Mukherjee, and C. V. Singh, “Phosphorene as a Catalyst for Highly Efficient Nonaqueous Li–Air Batteries,” ACS applied materials & interfaces, vol. 11, no. 1, pp. 499–510, 2018.

[14]   S. Haldar, S. Mukherjee, and C. V. Singh, “Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study,” RSC advances, vol. 8, no. 37, pp. 20748–20757, 2018.

[13]   S. Grixti, S. Mukherjee, and C. V. Singh, “Two‐dimensional boron as an impressive lithium‐sulphur battery cathode material,” Energy Storage Materials, vol. 13, pp. 80–87, 2018.

[12]   T. Cui et al., “Effect of lattice stacking orientation and local thickness variation on the mechanical behavior of few layer graphene oxide,” Carbon, vol. 136, pp. 168–175, 2018.

[11]   C. Cao et al., “Nonlinear fracture toughness measurement and crack propagation resistance of functionalized graphene multilayers,” Science advances, vol. 4, no. 4, p. eaao7202, 2018.

[10]   L. Li et al., “Phosphorene as a polysulfide immobilizer and catalyst in high‐performance lithium–sulfur batteries,” Advanced Materials, vol. 29, no. 2, p. 1602734, 2017.

[9]  S. Haldar, S. Mukherjee, F. Ahmed, and C. V. Singh, “A first principles study of hydrogen storage in lithium decorated defective phosphorene,” International journal of hydrogen energy, vol. 42, no. 36, pp. 23018–23027, 2017.

[8]  A. Gao, S. Mukherjee, I. Srivastava, M. Daly, and C. V. Singh, “Atomistic Origins of Ductility Enhancement in Metal Oxide Coated Silicon Nanowires for Li‐Ion Battery Anodes,” Advanced Materials Interfaces, vol. 4, no. 23, p. 1700920, 2017.

[7]  C. Cao et al., “Role of graphene in enhancing the mechanical properties of TiO 2/graphene heterostructures,” Nanoscale, vol. 9, no. 32, pp. 11678–11684, 2017.

[6]   H. Sun, S. Mukherjee, and C. V. Singh, “Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study,” Physical Chemistry Chemical Physics, vol. 18, no. 38, pp. 26736–26742, 2016.

[5]  H. Sun, S. Mukherjee, M. Daly, A. Krishnan, M. H. Karigerasi, and C. V. Singh, “New insights into the structure-nonlinear mechanical property relations for graphene allotropes,” Carbon, vol. 110, pp. 443–457, 2016.

[4]  S. Mukherjee, J. Song, and S. Vengallatore, “Atomistic simulations of material damping in amorphous silicon nanoresonators,” Modelling and Simulation in Materials Science and Engineering, vol. 24, no. 5, p. 055015, 2016.

[3]   Z. Nourmohammadi, S. Mukherjee, S. Joshi, J. Song, and S. Vengallatore, “Methods for atomistic simulations of linear and nonlinear damping in nanomechanical resonators,” Journal of Microelectromechanical Systems, vol. 24, no. 5, pp. 1462–1470, 2015.

[2]  N. Keskar et al., “Quantifying the mesoscopic shear strains in plane strain compressed polycrystalline zirconium,” Acta materialia, vol. 69, pp. 265–274, 2014.

[1]   S. Mukherjee, S. K. Mishra, I. Samajdar, and P. Pant, “Local Strain Calculations Using Electron Backscattered Diffraction (EBSD) Measurements and Digital Image Processing,” in Materials Science Forum, 2012, vol. 702, pp. 562–565.