A.  Mallick, Saha, S., Pachfule, P., Roy, S., and Banerjee, R., ?Selective CO2 and H-2 adsorption in a chiral magnesium-based metal organic framework (Mg-MOF) with open metal sites?, Journal of Materials Chemistry, vol. 20, no. 41, pp. 9073-9080, 2010.

K. P.  Sharma, Choudhury, C. Kumar, Srivastava, S., Davis, H. C., Rajamohanan, P. R., Roy, S., and Kumaraswamy, G., ?Assembly of polyethyleneimine in the hexagonal mesophase of nonionic surfactant: effect of pH and temperature?, Journal of Physical Chemistry B, vol. 115, no. 29, pp. 9059-9069, 2011.

P. Raj Pandey and Roy, S., ?Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides?, Chemical Physics Letters, vol. 514, no. 4-6, pp. 330-335, 2011.

P. Raj Pandey and Roy, S., ?Headgroup mediated water insertion into the DPPC billayer: a molecular dynamics study?, Journal of Physical Chemistry B, vol. 115, no. 12, pp. 3155-3163, 2011.

A.  Mallick, Saha, S., Pachfule, P., Roy, S., and Banerjee, R., ?Structure and gas sorption behavior of a new three dimensional porous magnesium formate?, Inorganic Chemistry, vol. 50, no. 4, pp. 1392-1401, 2011.

P. Raj Pandey and Roy, S., ?Distinctions in early stage unwinding mechanisms of zwitterionic, capped, and neutral forms of different alpha-helical homopolymeric peptides?, Journal of Physical Chemistry B, vol. 116, no. 16, pp. 4731-4740, 2012.

S.  Pahari, Choudhury, C. Kumar, Pandey, P. Raj, More, M., Venkatnathan, A., and Roy, S., ?Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell?, Journal of Physical Chemistry B, vol. 116, no. 24, pp. 7357-7366, 2012.

S.  Chakraborty and Roy, S., ?Structural, dynamical, and thermodynamical properties of carbon nanotube polycarbonate composites: a molecular dynamics study?, Journal of Physical Chemistry B, vol. 116, no. 10, pp. 3083-3091, 2012.

C. Kumar Choudhury, Kumar, A., and Roy, S., ?Characterization of conformation and interaction of gene delivery vector polyethylenimine with phospholipid bilayer at different protonation state?, Biomacromolecules, vol. 14, no. 10, pp. 3759-3768, 2013.

M.  More, Pahari, S., Roy, S., and Venkatnathan, A., ?Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study?, Journal of Molecular Modeling, vol. 19, no. 1, pp. 109-118, 2013.

S.  Pahari and Roy, S., ?Evidence and characterization of dynamic heterogeneity in binary mixtures of phosphoric acid and benzimidazole?, Journal of Chemical Physics, vol. 139, no. 15, p. 154701, 2013.

V. Singh Baghel, Kumar, R., and Roy, S., ?Heat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation?, Journal of Physical Chemistry C, vol. 117, no. 23, pp. 12172-12182, 2013.

P. Raj Pandey and Roy, S., ?Is it possible to change wettability of hydrophilic surface by changing its roughness??, Journal of Physical Chemistry Letters, vol. 4, no. 21, pp. 3692-3697, 2013.

S.  Chakraborty, Choudhury, C. Kumar, and Roy, S., ?Morphology and dynamics of carbon nanotube in polycarbonate carbon nanotube composite from dissipative particle dynamics simulation?, Macromolecules, vol. 46, no. 9, pp. 3631-3638, 2013.

C. Kumar Choudhury and Roy, S., ?Structural and dynamical properties of polyethylenimine in explicit water at different protonation states: a molecular dynamics study?, Soft Matter, vol. 9, no. 7, pp. 2269-2281, 2013.

A. R.  Mhashal and Roy, S., ?Effect of gold nanoparticle on structure and fluidity of lipid membrane?, Plos One, vol. 9, no. 12, p. Article No. : e114152, 2014.

P. Raj Pandey and Roy, S., ?Model atomistic protrusions favouring the ordering and retention of water?, Physical Chemistry Chemical Physics, vol. 16, no. 30, pp. 15856-15865, 2014.

P.  Dhasaiyan, Pandey, P. Raj, Visaveliya, N., Roy, S., and Prasad, B. L. V., ?Vesicle structures from bolaamphiphilic biosurfactants: experimental and molecular dynamics simulation studies on the effect of unsaturation on sophorolipid self-assemblies?, Chemistry-A European Journal, vol. 20, pp. 6246-6250, 2014.

M.  Kumar, Patil, N. G., Choudhury, C. Kumar, Roy, S., Ambade, A. V., and Kumaraswamy, G., ?Compact polar moieties induce lipid-water systems to form discontinuous reverse micellar phase?, Soft Matter, vol. 11, no. 27, pp. 5417-5424, 2015.

A.  Kumar, Sakpal, T., Roy, S., and Kumar, R., ?Methane hydrate formation in a test sediment of sand and clay at various levels of water saturation?, Canadian Journal of Chemistry, vol. 93, no. 8, pp. 874-881, 2015.

S.  Das, Baghel, V. Singh, Roy, S., and Kumar, R., ?Molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest-water interaction on decomposition kinetics?, Physical Chemistry Chemical Physics, vol. 17, no. 14, pp. 9509-9518, 2015.

S.  Sarkar, Pandey, P. Raj, and Roy, S., ?Propensity of self-assembled leucine-lysine diblock copolymeric alpha-helical peptides to remain in parallel and antiparallel alignments in water?, Journal of Physical Chemistry B, vol. 119, no. 30, pp. 9520-9531, 2015.

S.  Pahari and Roy, S., ?Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations?, Physical Chemistry Chemical Physics, vol. 17, no. 45, pp. 30551-30559, 2015.

A. R.  Mhashal and Roy, S., ?Self-assembly of phospholipids on flat supports?, Physical Chemistry Chemical Physics, vol. 17, no. 46, pp. 31152-31160, 2015.

S.  Chakraborty and Roy, S., ?Structure of nanorod assembly in the gyroid phase of diblock copolymer?, Journal of Physical Chemistry B, vol. 119, no. 22, pp. 6803-6812, 2015.

N.  Choudhary, Das, S., Roy, S., and Kumar, R., ?Effect of polyvinylpyrrolidone at methane hydrate-liquid water interface. application in flow assurance and natural gas hydrate exploitation?, Fuel, vol. 186, pp. 613-622, 2016.

A. R.  Mhashal and Roy, S., ?Free energy of bare and capped gold nanoparticles permeating through a lipid bilayer?, Chemphyschem, vol. 17, no. 21, pp. 3504-3514, 2016.

A. R.  Mhashal, Choudhury, C. Kumar, and Roy, S., ?Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation?, Journal of Molecular Modeling, vol. 22, no. 3, p. 54, 2016.

C. Kumar Choudhury, Carbone, P., and Roy, S., ?Scalability of coarse-grained potentials generated from iterative boltzmann inversion forpolymers: case study on polycarbonates?, Macromolecular Theory and Simulations, vol. 25, no. 3, pp. 274-286, 2016.

S.  Pahari and Roy, S., ?Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells?, RSC Advances, vol. 6, no. 10, pp. 8211-8221, 2016.

P. Raj Pandey, Dhasaiyan, P., Prasad, B. L. V., and Roy, S., ?Structural insight into self assembly of sophorolipids: a molecular dynamics simulation study?, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, vol. 230, no. 5-7, pp. 819-836, 2016.

S.  Biswas, Sarkar, S., Pandey, P. Raj, and Roy, S., ?Transferability of different classical force fields for right and left handed alpha-helices constructed from enantiomeric amino acids?, Physical Chemistry Chemical Physics, vol. 18, no. 7, pp. 5550-5563, 2016.

P.  Sharma, Roy, S., and Karimi-Varzaneh, H. Ali, ?Validation of force fields of rubber through glass-transition temperature calculation by microsecond atomic-scale molecular dynamics simulation?, Journal of Physical Chemistry B, vol. 120, no. 7, pp. 1367-1379, 2016.

S.  Palvai, Anandi, L., Sarkar, S., Augustus, M., Roy, S., Lahiri, M., and Basu, S., ?Drug-triggered self-assembly of linear polymer into nanoparticles for simultaneous delivery of hydrophobic and hydrophilic drugs in breast cancer cells?, ACS Omega, vol. 2, no. 12, pp. 8730-8740, 2017.

S. Sengupta Chowdhury, Pandey, P. Raj, Kumar, R., and Roy, S., ?Effect of shape of protrusions and roughness on the hydrophilicity of a surface?, Chemical Physics Letters, vol. 658, pp. 34-39, 2017.

S.  Mitra, Kandambeth, S., Biswal, B. P., Khayum, A. M., Choudhury, C. Kumar, Mehta, M. R., Kaur, G., Banerjee, S., Prabhune, A., Verma, S., Roy, S., Kharul, U. K., and Banerjee, R., ?Self-exfoliated guanidinium-based ionic covalent organic nanosheets (iCONs)?, Journal of the American Chemical Society, vol. 138, no. 8, pp. 2823-2828, 2017.

N.  Choudhary, Hande, V. R., Roy, S., Chakrabarty, S., and Kumar, R., ?Effect of sodium dodecyl sulfate surfactant on methane hydrate formation: a molecular dynamics study?, Journal of Physical Chemistry B, vol. 122, no. 25, pp. 6536-6542, 2018.

A. A.  Deshpande, Torris, A. A. T., Pahari, S., Menon, S. K., Badiger, M. V., Rajamohanan, P. R., Wadgaonkar, P. P., Roy, S., and Tonelli, C., ?Mechanism of the formation of microphase separated water clusters in a water-mediated physical network of perfluoropolyether tetraol?, Soft Matter, vol. 14, pp. 2339-2345, 2018.

P.  Sharma, Chakrabarty, S., Roy, S., and Kumar, R., ?Molecular view of CO2 capture by polyethylenimine: role of structural and dynamical heterogeneity?, Langmuir, vol. 34, no. 17, pp. 5138-5148, 2018.

S.  Sarkar, Chakraborty, S., and Roy, S., ?Phase diagram of self-assembled sophorolipid morphologies from mesoscale simulations?, Journal of Molecular Liquids, vol. 254, pp. 198-207, 2018.

N.  Choudhary, Chakrabarty, S., Roy, S., and Kumar, R., ?Comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations?, Chemical Physics, vol. 516, pp. 6-14, 2019.

P.  Sharma, Roy, S., and Karimi-Varzaneh, H. Ali, ?Impact of plasticizer addition on molecular properties of polybutadiene rubber and its manifestations to glass transition temperature?, Macromolecular Theory and Simulations, vol. 28, no. 4, p. 1900003, 2019.

G.  Bhattacharjee, Choudhary, N., Barmecha, V., Kushwaha, O. S., Pande, N. K., Chugh, P., Roy, S., and Kumar, R., ?Methane recovery from marine gas hydrates: a bench scale study in presence of low dosage benign additives?, Applied Energy, vol. 253, p. 113566, 2019.

P.  Nakate, Ghosh, B., Das, S., Roy, S., and Kumar, R., ?Molecular dynamics study on growth of carbon dioxide and methane hydrate from a seed crystal?, Chinese Journal of Chemical Engineering, vol. 27, no. 9, pp. 2074-2080, 2019.

P.  Sharma and Roy, S., ?Glass transition temperature of polybutadiene and polyisoprene from high temperature segmental relaxation correlation using molecular dynamics?, Soft Materials, vol. 18, no.  2-3, pp. 290-296, 2020.