| Year |
Citation |
Score |
| 2019 |
Nakate P, Ghosh B, Das S, Roy S, Kumar R. Molecular dynamics study on growth of carbon dioxide and methane hydrate from a seed crystal Chinese Journal of Chemical Engineering. 27: 2074-2080. DOI: 10.1016/J.Cjche.2019.02.006 |
0.533 |
|
| 2019 |
Choudhary N, Chakrabarty S, Roy S, Kumar R. A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations Chemical Physics. 516: 6-14. DOI: 10.1016/J.Chemphys.2018.08.036 |
0.746 |
|
| 2019 |
Bhattacharjee G, Choudhary N, Barmecha V, Kushwaha OS, Pande NK, Chugh P, Roy S, Kumar R. Methane recovery from marine gas hydrates: A bench scale study in presence of low dosage benign additives Applied Energy. 253: 113566. DOI: 10.1016/J.Apenergy.2019.113566 |
0.681 |
|
| 2018 |
Choudhary N, Hande VR, Roy S, Chakrabarty S, Kumar R. Effect of SDS Surfactant on Methane Hydrate Formation: A Molecular Dynamics Study. The Journal of Physical Chemistry. B. PMID 29882664 DOI: 10.1021/Acs.Jpcb.8B02285 |
0.752 |
|
| 2018 |
Sharma P, Chakrabarty S, Roy S, Kumar R. Molecular View of CO Capture by Polyethylenimine: Role of Structural and Dynamical Heterogeneity. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 29641903 DOI: 10.1021/Acs.Langmuir.8B00204 |
0.669 |
|
| 2018 |
Deshpande AA, Torris A T A, Pahari S, Menon SK, Badiger MV, Rajamohanan PR, Wadgaonkar PP, Roy S, Tonelli C. Mechanism of the formation of microphase separated water clusters in a water-mediated physical network of perfluoropolyether tetraol. Soft Matter. PMID 29493703 DOI: 10.1039/C7Sm02181J |
0.37 |
|
| 2018 |
Sarkar S, Chakraborty S, Roy S. Phase diagram of self-assembled sophorolipid morphologies from mesoscale simulations Journal of Molecular Liquids. 254: 198-207. DOI: 10.1016/J.Molliq.2018.01.092 |
0.395 |
|
| 2017 |
Chowdhury SS, Pandey PR, Kumar R, Roy S. Effect of shape of protrusions and roughness on the hydrophilicity of a surface Chemical Physics Letters. 685: 34-39. DOI: 10.1016/J.Cplett.2017.07.015 |
0.503 |
|
| 2016 |
Mhashal AR, Roy S. Free Energy of Bare and Capped Gold Nanoparticle Permeating Through Lipid Bilayer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27595236 DOI: 10.1002/Cphc.201600690 |
0.74 |
|
| 2016 |
Kulkarni A, Pandey P, Rao P, Mahmoud A, Goldman A, Sabbisetti V, Parcha S, Natarajan SK, Chandrasekar V, Dinulescu D, Roy S, Sengupta S. Algorithm for Designing Nanoscale Supramolecular Therapeutics with Increased Anti-Cancer Efficacy. Acs Nano. PMID 27452234 DOI: 10.1021/Acsnano.6B00241 |
0.335 |
|
| 2016 |
Mitra S, Kandambeth S, Biswal BP, Khayum M A, Choudhury CK, Mehta M, Kaur G, Banerjee S, Prabhune AA, Verma S, Roy S, Kharul UK, Banerjee R. Self-Exfoliated Guanidinium-Based Ionic Covalent Organic Nanosheets (iCONs). Journal of the American Chemical Society. PMID 26866697 DOI: 10.1021/Jacs.5B13533 |
0.724 |
|
| 2016 |
Mhashal AR, Choudhury CK, Roy S. Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation. Journal of Molecular Modeling. 22: 54. PMID 26860503 DOI: 10.1007/S00894-016-2922-3 |
0.718 |
|
| 2016 |
Sharma P, Roy S, Karimi-Varzaneh HA. Validation of Force Fields of Rubber through Glass Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation. The Journal of Physical Chemistry. B. PMID 26836395 DOI: 10.1021/Acs.Jpcb.5B10789 |
0.323 |
|
| 2016 |
Pandey PR, Dhasaiyan P, Prasad BLV, Roy S. Structural insight into self assembly of sophorolipids: A molecular dynamics simulation study Zeitschrift Fur Physikalische Chemie. 230: 819-836. DOI: 10.1515/Zpch-2015-0719 |
0.375 |
|
| 2016 |
Pahari S, Roy S. Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells Rsc Advances. 6: 8211-8221. DOI: 10.1039/C5Ra22159E |
0.373 |
|
| 2016 |
Choudhary N, Das S, Roy S, Kumar R. Effect of polyvinylpyrrolidone at methane hydrate-liquid water interface. Application in flow assurance and natural gas hydrate exploitation Fuel. 186: 613-622. DOI: 10.1016/J.Fuel.2016.09.004 |
0.719 |
|
| 2016 |
Choudhury CK, Carbone P, Roy S. Scalability of Coarse-Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates Macromolecular Theory and Simulations. DOI: 10.1002/Mats.201500079 |
0.699 |
|
| 2015 |
Mhashal AR, Roy S. Self-assembly of phospholipids on flat supports. Physical Chemistry Chemical Physics : Pccp. PMID 26540275 DOI: 10.1039/C5Cp03358F |
0.746 |
|
| 2015 |
Pahari S, Roy S. Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 26523706 DOI: 10.1039/C5Cp05735C |
0.358 |
|
| 2015 |
Sarkar S, Pandey PR, Roy S. Propensity of Self-assembled Leucine-Lysine Diblock Co-polymeric α-helical Peptides to Remain in Parallel and Anti-parallel Alignments in Water. The Journal of Physical Chemistry. B. PMID 26131889 DOI: 10.1021/Acs.Jpcb.5B02258 |
0.362 |
|
| 2015 |
Kumar M, Patil NG, Choudhury CK, Roy S, Ambade AV, Kumaraswamy G. Compact polar moieties induce lipid-water systems to form discontinuous reverse micellar phase. Soft Matter. 11: 5417-24. PMID 26023767 DOI: 10.1039/C5Sm00854A |
0.743 |
|
| 2015 |
Chakraborty S, Roy S. Structure of nanorod assembly in the gyroid phase of diblock copolymer. The Journal of Physical Chemistry. B. 119: 6803-12. PMID 25965314 DOI: 10.1021/Acs.Jpcb.5B01338 |
0.344 |
|
| 2015 |
Das S, Baghel VS, Roy S, Kumar R. A molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest-water interaction on decomposition kinetics. Physical Chemistry Chemical Physics : Pccp. 17: 9509-18. PMID 25767053 DOI: 10.1039/C5Cp00678C |
0.598 |
|
| 2015 |
Kumar A, Sakpal T, Roy S, Kumar R. Methane hydrate formation in a test sediment of sand and clay at various levels of water saturation Canadian Journal of Chemistry. 93: 874-881. DOI: 10.1139/Cjc-2014-0537 |
0.542 |
|
| 2014 |
Mhashal AR, Roy S. Effect of gold nanoparticle on structure and fluidity of lipid membrane. Plos One. 9: e114152. PMID 25469786 DOI: 10.1371/Journal.Pone.0114152 |
0.742 |
|
| 2014 |
Pandey PR, Roy S. Model atomistic protrusions favouring the ordering and retention of water. Physical Chemistry Chemical Physics : Pccp. 16: 15856-65. PMID 24961947 DOI: 10.1039/C4Cp00094C |
0.391 |
|
| 2014 |
Dhasaiyan P, Pandey PR, Visaveliya N, Roy S, Prasad BL. Vesicle structures from bolaamphiphilic biosurfactants: experimental and molecular dynamics simulation studies on the effect of unsaturation on sophorolipid self-assemblies. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6246-50. PMID 24757023 DOI: 10.1002/Chem.201304719 |
0.381 |
|
| 2014 |
Dhasaiyan P, Pandey PR, Visaveliya N, Roy S, Prasad BLV. Back Cover: Vesicle Structures from Bolaamphiphilic Biosurfactants: Experimental and Molecular Dynamics Simulation Studies on the Effect of Unsaturation on Sophorolipid Self‐Assemblies (Chem. Eur. J. 21/2014) Chemistry: a European Journal. 20: 6556-6556. DOI: 10.1002/Chem.201490086 |
0.367 |
|
| 2013 |
Pahari S, Roy S. Evidence and characterization of dynamic heterogeneity in binary mixtures of phosphoric acid and benzimidazole. The Journal of Chemical Physics. 139: 154701. PMID 24160527 DOI: 10.1063/1.4824767 |
0.33 |
|
| 2013 |
Choudhury CK, Kumar A, Roy S. Characterization of conformation and interaction of gene delivery vector polyethylenimine with phospholipid bilayer at different protonation state. Biomacromolecules. 14: 3759-68. PMID 24050382 DOI: 10.1021/Bm4011408 |
0.747 |
|
| 2013 |
More M, Pahari S, Roy S, Venkatnathan A. Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study. Journal of Molecular Modeling. 19: 109-18. PMID 22820729 DOI: 10.1007/S00894-012-1519-8 |
0.358 |
|
| 2013 |
Choudhury CK, Roy S. Structural and dynamical properties of polyethylenimine in explicit water at different protonation states: a molecular dynamics study Soft Matter. 9: 2269. DOI: 10.1039/C2Sm26290H |
0.761 |
|
| 2013 |
Chakraborty S, Choudhury CK, Roy S. Morphology and Dynamics of Carbon Nanotube in Polycarbonate Carbon Nanotube Composite from Dissipative Particle Dynamics Simulation Macromolecules. 46: 3631-3638. DOI: 10.1021/Ma302425S |
0.721 |
|
| 2013 |
Baghel VS, Kumar R, Roy S. Heat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation Journal of Physical Chemistry C. 117: 12172-12182. DOI: 10.1021/Jp4023772 |
0.561 |
|
| 2012 |
Pahari S, Choudhury CK, Pandey PR, More M, Venkatnathan A, Roy S. Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell. The Journal of Physical Chemistry. B. 116: 7357-66. PMID 22651825 DOI: 10.1021/Jp301117M |
0.737 |
|
| 2012 |
Pandey PR, Roy S. Distinctions in early stage unwinding mechanisms of zwitterionic, capped, and neutral forms of different α-helical homopolymeric peptides. The Journal of Physical Chemistry. B. 116: 4731-40. PMID 22448707 DOI: 10.1021/Jp301556X |
0.334 |
|
| 2012 |
Chakraborty S, Roy S. Structural, dynamical, and thermodynamical properties of carbon nanotube polycarbonate composites: a molecular dynamics study. The Journal of Physical Chemistry. B. 116: 3083-91. PMID 22339407 DOI: 10.1021/Jp212220M |
0.367 |
|
| 2011 |
Sharma KP, Choudhury CK, Srivastava S, Davis H, Rajamohanan PR, Roy S, Kumaraswamy G. Assembly of polyethyleneimine in the hexagonal mesophase of nonionic surfactant: effect of pH and temperature. The Journal of Physical Chemistry. B. 115: 9059-69. PMID 21696191 DOI: 10.1021/Jp202614X |
0.724 |
|
| 2011 |
Pandey PR, Roy S. Headgroup mediated water insertion into the DPPC bilayer: a molecular dynamics study. The Journal of Physical Chemistry. B. 115: 3155-63. PMID 21384811 DOI: 10.1021/Jp1090203 |
0.403 |
|
| 2011 |
Pandey PR, Roy S. Early stages of unwinding of zwitterionic α-helical homopolymeric peptides Chemical Physics Letters. 514: 330-335. DOI: 10.1016/J.Cplett.2011.08.050 |
0.324 |
|
| 2009 |
Roy S, Markova D, Kumar A, Klapper M, Müller-Plathe F. Morphology of Phosphonic Acid-Functionalized Block Copolymers Studied by Dissipative Particle Dynamics Macromolecules. 42: 841-848. DOI: 10.1021/Ma802263T |
0.334 |
|
| 2009 |
Roy S, Springborg M. Structural and Electronic Properties of Indium Phosphide Nanotubes Journal of Physical Chemistry C. 113: 81-86. DOI: 10.1021/Jp8050438 |
0.534 |
|
| 2008 |
Roy S, Ataol TM, Müller-Plathe F. Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane. The Journal of Physical Chemistry. B. 112: 7403-9. PMID 18512982 DOI: 10.1021/Jp0757107 |
0.388 |
|
| 2008 |
Springborg M, Dong Y, Grigoryan VG, Tevekeliyska V, Alamanova D, Kasabova E, Roy S, Joswig JO, Asaduzzaman AM. Theoretical studies of structural, energetic, and electronic properties of clusters Zeitschrift Fur Physikalische Chemie. 222: 387-405. DOI: 10.1524/Zpch.2008.222.2-3.387 |
0.538 |
|
| 2008 |
Heggen B, Roy S, Müller-Plathe F. Ab Initio Calculations of the Condensation of Phosphonic Acid and Methylphosphonic Acid: Chemical Properties of Potential Electrolyte Materials for Fuel Cell Applications Journal of Physical Chemistry C. 112: 14209-14215. DOI: 10.1021/Jp803589W |
0.304 |
|
| 2006 |
Katriel J, Roy S, Springborg M. Nonuniversality of commonly used correlation-energy density functionals. The Journal of Chemical Physics. 124: 234111. PMID 16821911 DOI: 10.1063/1.2206183 |
0.498 |
|
| 2005 |
Roy S, Springborg M. Theoretical investigation of the influence of ligands on structural and electronic properties of indium phosphide clusters. The Journal of Physical Chemistry. A. 109: 1324-9. PMID 16833447 DOI: 10.1021/Jp046257R |
0.497 |
|
| 2005 |
Katriel J, Roy S, Springborg M. Effect of the one-body potential on interelectronic correlation in two-electron systems. The Journal of Chemical Physics. 123: 104104. PMID 16178586 DOI: 10.1063/1.2033747 |
0.505 |
|
| 2004 |
Katriel J, Roy S, Springborg M. A study of the adiabatic connection for two-electron systems. The Journal of Chemical Physics. 121: 12179-90. PMID 15606236 DOI: 10.1063/1.1824879 |
0.516 |
|
| 2003 |
Roy S, Springborg M. Theoretical Study of Structural and Electronic Properties of Naked Stoichiometric and Nonstoichiometric Indium Phosphide Clusters Journal of Physical Chemistry B. 107: 2771-2779. DOI: 10.1021/Jp0271312 |
0.507 |
|
| 2002 |
Joswig J, Roy S, Sarkar P, Springborg M. Stability and bandgap of semiconductor clusters Chemical Physics Letters. 365: 75-81. DOI: 10.1016/S0009-2614(02)01421-5 |
0.64 |
|
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