A. Chakraborty, K. Garg, P. Kula, D. Bhattacharjee, A. Bhattacharjee, A Computational Exploration of 4F6T Orthoconic Antiferroelectric Liquid Crystal and Its Fluorinated Derivatives for Enhanced Nonlinear Optical Characteristics, Int. J. Thermofluids. (2025) 101254.

A. Chakraborty, P. Kula, D. Bhattacharjee, A. Bhattacharjee, A density functional theory-based exploration of structure–property relationships in fluorinated antiferroelectric liquid crystal compounds, Discov. Appl. Sci. 7 (2025) 985.

A. Chakraborty, K. Garg, P. Kula, D. Bhattacharjee, A. Bhattacharjee, Electronic, thermodynamic, NLO, and spectroscopic properties of OAFLC compounds via DFT: A focus on 1F6B, 1F6Bi, 1F6BiN, and 1F6BN, J. Mol. Liq. 414 (2024) 126234.

A. Chakraborty, K. Garg, P. Kula, D. Bhattacharjee, A. Bhattacharjee, Effect of alkyl chains on the structural and optical properties of nH6BiN orthoconic antiferroelectric liquid crystals: Insights from DFT calculations, J. Mol. Liq. 414 (2024) 126237.

A. Chakraborty, K. Garg, D. Bhattacharjee, A. Bhattacharjee, Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy) phenyl) methanimine liquid crystal derivatives, J. Mol. Liq. (2024) 125101.

A. Chakraborty, D. Bhattacharjee, A. Bhattacharjee, Insights into the dynamic symphony: a comprehensive computational exploration of pure and fluorinated 6O. 6 liquid crystals with the help of DFT analysis, Liq. Cryst. (2024) 1–13.

A. Chakraborty, D. Bhattacharjee, A. Bhattacharjee, Exploring odd-even sensitivity in m.OnO.m liquid crystal compounds: A comprehensive study using DFT analysis, J. Mol. Liq. 403 (2024) 124800.

A. Chakraborty, K. Garg, D. Bhattacharjee, A. Bhattacharjee, A detailed exploration of the impact of fluorination on different physical properties in 5O.12 Schiff-based liquid crystal: A DFT approach, Chem. Phys. Impact. 8 (2024) 100596.

A. Chakraborty, D. Bhattacharjee, P.R. Alapati, A. Bhattacharjee, Theoretical investigation of N (p-nalkyloxy benzylidene) p-n alkyl aniline schiff-based liquid crystal molecule, Phys. B Condens. Matter. (2024) 415857.

A. Chakraborty, D. Bhattacharjee, A. Bhattacharjee, Quantum Mechanical Density Functional Approach for the Studies of Nonlinear Optical and Reactivity Parameter of 5O.5 Liquid Crystal, NanoWorld J. 9 (2023) 227– 230.

K. Garg, A. Chakraborty, M. ?ak, J. Herman, A. Naha, D. Bhattacharjee, Impact of fluorine substitution on benzene ring in two fluorinated liquid crystal compounds: a comprehensive analysis using TG-DTA, FT-IR, UV, and PED techniques, Discov. Appl. Sci. 7 (2025) 1–39.

K. Garg, A. Chakraborty, A. Bhattacharjee, S.P. Choudhury, S. Kumari, D. Bhattacharjee, A DFT analysis of thermodynamical, structural and non-linear optical properties of liquid crystalline compounds (5O. m, m= 14, 16), J. Mol. Liq. 414 (2024) 126124.

K. Garg, A. Chakraborty, P.R. Alapati, A. Bhattacharjee, D. Bhattacharjee, Theoretical studies and temperature-dependent Raman spectroscopy of Schiff’s bases 5O. 12 liquid crystalline compound, J. Mol. Struct. (2024) 138867.