2023
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Kunche, L; Natarajan, U: Conformations and Solvation of Synthetic Polymers in Water by Generalized Born Implicit-Solvent Molecular Dynamics Simulations: Stereoisomers of Poly(acrylic acid) and Poly(methacrylic acid). Journal of Physical Chemistry B, 127 (5), pp. 1244-1253, 2023, ISSN: 15206106. (Type: Journal Article | Links | BibTeX)@article{Kunche20231244,
title = {Conformations and Solvation of Synthetic Polymers in Water by Generalized Born Implicit-Solvent Molecular Dynamics Simulations: Stereoisomers of Poly(acrylic acid) and Poly(methacrylic acid)},
author = {L Kunche and U Natarajan},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85147233952&doi=10.1021%2facs.jpcb.2c06658&partnerID=40&md5=479d091083f710f427accf42e476ea1b},
doi = {10.1021/acs.jpcb.2c06658},
issn = {15206106},
year = {2023},
date = {2023-01-01},
journal = {Journal of Physical Chemistry B},
volume = {127},
number = {5},
pages = {1244-1253},
publisher = {American Chemical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Kumar, Y; Natarajan, U: Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study. Molecular Simulation, 49 (8), pp. 743-757, 2023, ISSN: 08927022. (Type: Journal Article | Links | BibTeX)@article{Kumar2023743,
title = {Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study},
author = {Y Kumar and U Natarajan},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85150890658&doi=10.1080%2f08927022.2023.2189982&partnerID=40&md5=c00606001e7149146d6d1156c9ad4e29},
doi = {10.1080/08927022.2023.2189982},
issn = {08927022},
year = {2023},
date = {2023-01-01},
journal = {Molecular Simulation},
volume = {49},
number = {8},
pages = {743-757},
publisher = {Taylor and Francis Ltd.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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2022
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Pachpinde, S; HamsaPriya, M; Natarajan, U: Correction to: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions (Journal of Molecular Modeling, (2022), 28, 6, (151), 10.1007/s00894-022-05139-2). Journal of Molecular Modeling, 28 (7), 2022, ISSN: 16102940. (Type: Journal Article | Links | BibTeX)@article{Pachpinde2022,
title = {Correction to: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions (Journal of Molecular Modeling, (2022), 28, 6, (151), 10.1007/s00894-022-05139-2)},
author = {S Pachpinde and M HamsaPriya and U Natarajan},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131338852&doi=10.1007%2fs00894-022-05169-w&partnerID=40&md5=e68c8aa2ecc554c1adb43eb8f51518db},
doi = {10.1007/s00894-022-05169-w},
issn = {16102940},
year = {2022},
date = {2022-01-01},
journal = {Journal of Molecular Modeling},
volume = {28},
number = {7},
publisher = {Springer Science and Business Media Deutschland GmbH},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Pachpinde, S; HamsaPriya, M; Natarajan, U: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(F): methyl, n-propyl, and isopropyl substitutions. Journal of Molecular Modeling, 28 (6), 2022, ISSN: 16102940. (Type: Journal Article | Links | BibTeX)@article{Pachpinde2022b,
title = {Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(F): methyl, n-propyl, and isopropyl substitutions},
author = {S Pachpinde and M HamsaPriya and U Natarajan},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85130034036&doi=10.1007%2fs00894-022-05139-2&partnerID=40&md5=7346ed43b3a62e69eb1c1e35d24c80e1},
doi = {10.1007/s00894-022-05139-2},
issn = {16102940},
year = {2022},
date = {2022-01-01},
journal = {Journal of Molecular Modeling},
volume = {28},
number = {6},
publisher = {Springer Science and Business Media Deutschland GmbH},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Yerrayya, A; Natarajan, U; Vinu, R: Mechanistic Kinetic Analysis of Fast Pyrolysis of Vanillin to Primary Phenols. Frontiers in Energy Research, 10 , 2022, ISSN: 2296598X. (Type: Journal Article | Links | BibTeX)@article{Yerrayya2022,
title = {Mechanistic Kinetic Analysis of Fast Pyrolysis of Vanillin to Primary Phenols},
author = {A Yerrayya and U Natarajan and R Vinu},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85134807016&doi=10.3389%2ffenrg.2022.907505&partnerID=40&md5=c08de724d8270a753dd0d463861adfea},
doi = {10.3389/fenrg.2022.907505},
issn = {2296598X},
year = {2022},
date = {2022-01-01},
journal = {Frontiers in Energy Research},
volume = {10},
publisher = {Frontiers Media S.A.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Yerrayya, A; Nikunj, A; Prashanth, P F; Chakravarthy, S R; Natarajan, U; Vinu, R: Optimization of bio-crude yield and its calorific value from hydrothermal liquefaction of bagasse using methanol as co-solvent. Energy, 244 , 2022, ISSN: 03605442. (Type: Journal Article | Links | BibTeX)@article{Yerrayya2022b,
title = {Optimization of bio-crude yield and its calorific value from hydrothermal liquefaction of bagasse using methanol as co-solvent},
author = {A Yerrayya and A Nikunj and P F Prashanth and S R Chakravarthy and U Natarajan and R Vinu},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123342661&doi=10.1016%2fj.energy.2022.123192&partnerID=40&md5=420015ef08bfcbcdc7c28dc8c6a632d1},
doi = {10.1016/j.energy.2022.123192},
issn = {03605442},
year = {2022},
date = {2022-01-01},
journal = {Energy},
volume = {244},
publisher = {Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Kurapati, R; Natarajan, U: Role of Chemical Linkage in Solvation of Polyurethanes in Organic Solvents Studied by Explicit Molecular Dynamics Simulations. Industrial and Engineering Chemistry Research, 61 (45), pp. 16883-16894, 2022, ISSN: 08885885. (Type: Journal Article | Links | BibTeX)@article{Kurapati202216883,
title = {Role of Chemical Linkage in Solvation of Polyurethanes in Organic Solvents Studied by Explicit Molecular Dynamics Simulations},
author = {R Kurapati and U Natarajan},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85141712297&doi=10.1021%2facs.iecr.2c02421&partnerID=40&md5=8dd55e2b21dbeb3744198db879d5137d},
doi = {10.1021/acs.iecr.2c02421},
issn = {08885885},
year = {2022},
date = {2022-01-01},
journal = {Industrial and Engineering Chemistry Research},
volume = {61},
number = {45},
pages = {16883-16894},
publisher = {American Chemical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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