Upendra Natarajan - Related publications

1994-1998 University of Akron, Akron, OH, United States 
 2000-2006 CSIR-National Chemical Laboratory, Pune, India 
 2007- IIT Madras 
Nanochemistry, Polymer Chemistry, Chemical Engineering
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Yadav AK, Bandyopadhyay P, Urbic T, Dill KA. Analytical 2-Dimensional Model of Nonpolar and Ionic Solvation in Water. The Journal of Physical Chemistry. B. PMID 33539097 DOI: 10.1021/acs.jpcb.0c10329   
2021 Neeman EM, Huet TR. Conformational changes in hydroxyl functional groups upon hydration: the case study of fenchol. Physical Chemistry Chemical Physics : Pccp. 23: 2179-2185. PMID 33438689 DOI: 10.1039/d0cp06042a   
2021 Sarkar S, Maity A, Chakrabarti R. Microscopic structural features of water in aqueous-reline mixtures of varying compositions. Physical Chemistry Chemical Physics : Pccp. PMID 33532810 DOI: 10.1039/d0cp05341d   
2021 Xie F, Mahendiran S, Seifert NA, Xu Y. Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation. Physical Chemistry Chemical Physics : Pccp. PMID 33533340 DOI: 10.1039/d0cp06265k   
2021 Contreras R, Lodeiro L, Rozas-Castro N, Ormazábal-Toledo R. On the role of water in the hydrogen bond network in DESs: an molecular dynamics and quantum mechanical study on the urea-betaine system. Physical Chemistry Chemical Physics : Pccp. PMID 33439167 DOI: 10.1039/d0cp06078j   
2021 Nguyen MTH, Tichacek O, Martinez-Seara H, Mason PE, Jungwirth P. Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq). The Journal of Physical Chemistry. B. PMID 33534574 DOI: 10.1021/acs.jpcb.0c10599   
2021 Gupta AR, Yadav A, Sharma S. Scavenging fluoride from the aqueous system with porous organometallic three-dimensional architecture: An emerging adsorbent. Environmental Science and Pollution Research International. PMID 33392992 DOI: 10.1007/s11356-020-11916-4   
2021 Chang TM, Billeck SE. Structure, Molecular Interactions, and Dynamics of Aqueous [BMIM][BF] Mixtures: A Molecular Dynamics Study. The Journal of Physical Chemistry. B. PMID 33497566 DOI: 10.1021/acs.jpcb.0c09731   
2021 Zhao H, Tan Y, Zhang R, Zhao Y, Zhang C, Zhang L. Anion-water hydrogen bond vibration revealed by the terahertz Kerr effect. Optics Letters. 46: 230-233. PMID 33448994 DOI: 10.1364/OL.409849   
2021 Kim S, Kim J, Lee D. Making Waxy Salts in Water: Synthetic Control of Hydrophobicity for Anion-Induced and Aggregation-Enhanced Light Emission. Angewandte Chemie (International Ed. in English). PMID 33619856 DOI: 10.1002/anie.202100729   
2021 Patel LA, Yoon TJ, Currier RP, Maerzke KA. NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields. The Journal of Chemical Physics. 154: 064503. PMID 33588550 DOI: 10.1063/5.0030962   
2021 Roda A, Santos F, Chua YZ, Kumar A, Do HT, Paiva A, Duarte ARC, Held C. Unravelling the nature of citric acid:L-arginine:water mixtures: the bifunctional role of water. Physical Chemistry Chemical Physics : Pccp. PMID 33427255 DOI: 10.1039/d0cp04992a   
2021 Cho HJ, Kim KS, Kim H, Kim T, Malyutin AG, Rees DC, Yoo BK, Song C. Microcrystal Electron Diffraction Elucidates Water-Specific Polymorphism-Induced Emission Enhancement of Bis-arylacylhydrazone. Acs Applied Materials & Interfaces. PMID 33544590 DOI: 10.1021/acsami.0c21248   
2021 Pontoni L, Roviello V, Race M, Savignano L, van Hullebusch ED, Esposito G, Pirozzi F, Fabbricino M. Supramolecular aggregation of colloidal natural organic matter masks priority pollutants released in water from peat soil. Environmental Research. 110761. PMID 33524333 DOI: 10.1016/j.envres.2021.110761   
2021 López-Bueno C, Herreros-Lucas C, Suárez-Rodríguez M, Bittermann M, Amigo A, Woutersen S, Gimenez-Lopez M, Rivadulla F. A new type of supramolecular fluid based on H2O-alkylammonium/phosphonium solutions. Angewandte Chemie (International Ed. in English). PMID 33416197 DOI: 10.1002/anie.202015800   
2021 Mariano M, Souza SF, Borges AC, do Nascimento DM, Bernardes JS. Tailoring strength of nanocellulose foams by electrostatic complexation. Carbohydrate Polymers. 256: 117547. PMID 33483055 DOI: 10.1016/j.carbpol.2020.117547   
2021 Qi C, Zhu Z, Wang C, Zheng Y. Anomalously Low Dielectric Constant of Ordered Interfacial Water. The Journal of Physical Chemistry Letters. 10668-10674. PMID 33439661 DOI: 10.1021/acs.jpclett.0c03299   
2021 Li M, Chen L, Gui L, Cao S, Liu D, Zhao G, Ding M, Yan J, Wang D. Born-Oppenheimer molecular dynamics simulations on structures of high-density and low-density water: a comparison of the SCAN meta-GGA and PBE GGA functionals. Physical Chemistry Chemical Physics : Pccp. PMID 33447832 DOI: 10.1039/d0cp05707j   
2021 Fan T, Yan Z, Yang C, Qiu S, Peng X, Zhang J, Hu L, Chen L. Preparation of menthol-based hydrophobic deep eutectic solvents for the extraction of triphenylmethane dyes: quantitative properties and extraction mechanism. The Analyst. PMID 33507168 DOI: 10.1039/d0an01864c   
2021 Yen TH, Lin CH, Chen YL. Effects of Gas Adsorption and Surface Conditions on Interfacial Nanobubbles. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33595315 DOI: 10.1021/acs.langmuir.0c03511   
2021 Dumlu H, Marquardt A, Zirdehi EM, Varnik F, Shen Y, Neuking K, Eggeler G. A Mechanical Analysis of Chemically Stimulated Linear Shape Memory Polymer Actuation. Materials (Basel, Switzerland). 14. PMID 33498441 DOI: 10.3390/ma14030481   
2021 Roy S, Mondal JA. "Breaking" and "Making" of Water Structure at the Air/Water-Electrolyte (NaXO; X = Cl, Br, I) Interface. The Journal of Physical Chemistry Letters. 1955-1960. PMID 33591757 DOI: 10.1021/acs.jpclett.0c03827   
2021 Sun M, Yang Q, Zhang Y, Wang P, Hou D, Liu Q, Zhang J, Zhang J. Structure, dynamics and transport behavior of migrating corrosion inhibitors on the surface of calcium silicate hydrate: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 33506236 DOI: 10.1039/d0cp05211f   
2021 Li X, Silge S, Saal A, Kircher G, Koynov K, Berger R, Butt HJ. Adaptation of a Styrene-Acrylic Acid Copolymer Surface to Water. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33439030 DOI: 10.1021/acs.langmuir.0c03226   
2021 Momeni MR, Zhang Z, Dell'Angelo D, Shakib FA. Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites. Physical Chemistry Chemical Physics : Pccp. 23: 3135-3143. PMID 33491712 DOI: 10.1039/d0cp05923d   
2021 Pal J, Patla A, Subramanian R. Thermodynamic properties of forming methanol-water and ethanol-water clusters at various temperatures and pressures and implications for atmospheric chemistry: A DFT study. Chemosphere. 272: 129846. PMID 33582505 DOI: 10.1016/j.chemosphere.2021.129846   
2021 Müller P, Bonthuis DJ, Miller R, Schneck E. Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 125: 406-415. PMID 33400514 DOI: 10.1021/acs.jpcb.0c08615   
2021 Li J, Joseph T, Ghorbani-Asl M, Kolekar S, Krasheninnikov AV, Batzill M. Mirror twin boundaries in MoSe monolayers as one dimensional nanotemplates for selective water adsorption. Nanoscale. PMID 33393546 DOI: 10.1039/d0nr08345c   
2021 Fajardo-Rojas F, Alvarez Solano OA, Samaniuk JR, Pradilla D. Deviation from Equilibrium Thermodynamics of an Asphaltene Model Compound during Compression-Expansion Experiments at Fluid-Fluid Interfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33497231 DOI: 10.1021/acs.langmuir.0c03151   
2021 Gu S, Xu Z, Yang X. Molecular Insight into the Adsorption Thermodynamics and Interfacial Behavior of GOs at the Liquid-Liquid Interface. The Journal of Physical Chemistry. B. PMID 33566621 DOI: 10.1021/acs.jpcb.0c10118   
2021 Groves TS, Perez-Martinez CS, Lhermerout R, Perkin S. Surface Forces and Structure in a Water-in-Salt Electrolyte. The Journal of Physical Chemistry Letters. 1702-1707. PMID 33560858 DOI: 10.1021/acs.jpclett.0c03718   
2021 To T, Sakamoto Y, Sadakane K, Matsugami M, Takamuku T. Aggregation of the Dipeptide Leu-Gly in Alcohol-Water Binary Solvents Elucidated from the Solvation Structure for Each Moiety. The Journal of Physical Chemistry. B. PMID 33395527 DOI: 10.1021/acs.jpcb.0c08809   
2021 Zhang Y, Hong X, Cao XM, Huang XQ, Hu B, Ding SY, Lin H. Functional Porous Organic Polymers with Conjugated Triaryl Triazine as the Core for Superfast Adsorption Removal of Organic Dyes. Acs Applied Materials & Interfaces. PMID 33517654 DOI: 10.1021/acsami.0c21374   
2021 Han B, Isborn CM, Shi L. Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models. Journal of Chemical Theory and Computation. PMID 33405925 DOI: 10.1021/acs.jctc.0c01102   
2021 Malik A, Kashyap HK. Heterogeneity in hydrophobic deep eutectic solvents: SAXS prepeak and local environments. Physical Chemistry Chemical Physics : Pccp. PMID 33543176 DOI: 10.1039/d0cp05407k   
2021 Xie Z, Li Z, Li J, Kou J, Yao J, Fan J. Electric field-induced gas dissolving in aqueous solutions. The Journal of Chemical Physics. 154: 024705. PMID 33445907 DOI: 10.1063/5.0037387   
2021 Friesen S, Fedotova MV, Kruchinin SE, Buchner R. Hydration and dynamics of L-glutamate ion in aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 33409510 DOI: 10.1039/d0cp05489e   
2021 Rozsa VF, Galli G. Molecular Polarizabilities in Aqueous Systems from First-Principles. The Journal of Physical Chemistry. B. PMID 33587849 DOI: 10.1021/acs.jpcb.0c10732   
2021 Shiery RC, Fulton JL, Balasubramanian M, Nguyen MT, Lu JB, Li J, Rousseau R, Glezakou VA, Cantu DC. Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy. Inorganic Chemistry. PMID 33544594 DOI: 10.1021/acs.inorgchem.0c03438   
2021 Guo J, Tucker ZD, Wang Y, Ashfeld BL, Luo T. Ionic liquid enables highly efficient low temperature desalination by directional solvent extraction. Nature Communications. 12: 437. PMID 33469033 DOI: 10.1038/s41467-020-20706-y   
2021 Tandiana R, Brun E, Sicard-Roselli C, Domin D, Van-Oanh NT, Clavaguéra C. Probing the structural properties of the water solvation shell around gold nanoparticles: A computational study. The Journal of Chemical Physics. 154: 044706. PMID 33514087 DOI: 10.1063/5.0037551   
2021 Zhang C, Li X, Wang S, Wang J, Zhu S, Guan S. Does Expanding or Contracting MgO Lattice Really Help with Corrosion Resistance of Mg Surface: Insights from Molecular Dynamics Simulations. Acs Omega. 6: 1099-1107. PMID 33490769 DOI: 10.1021/acsomega.0c03755   
2021 Dandekar R, Ardekani AM. Monoclonal Antibody Aggregation near Silicone Oil-Water Interfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 37: 1386-1398. PMID 33478225 DOI: 10.1021/acs.langmuir.0c02785   
2021 Takeda J, Iwao Y, Karashima M, Yamamoto K, Ikeda Y. Structural Evaluation of the Choline and Geranic Acid/Water Complex by SAXS and NMR Analyses. Acs Biomaterials Science & Engineering. PMID 33393288 DOI: 10.1021/acsbiomaterials.0c01324   
2021 Hu S, Vo L, Monteiro D, Bodnar S, Prince P, Koh CA. Structural Effects of Gas Hydrate Antiagglomerant Molecules on Interfacial Interparticle Force Interactions. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33507761 DOI: 10.1021/acs.langmuir.0c02503   
2021 Yan JN, Du YN, Jiang XY, Han JR, Pan JF, Wu HT. Intermolecular interaction in the hybrid gel of scallop (Patinopecten yessoensis) male gonad hydrolysates and κ-carrageenan. Journal of Food Science. PMID 33565634 DOI: 10.1111/1750-3841.15618   
2021 Shen Y, Ni WX, Li B. Porous Organic Polymer Synthesized by Green Diazo-Coupling Reaction for Adsorptive Removal of Methylene Blue. Acs Omega. 6: 3202-3208. PMID 33553936 DOI: 10.1021/acsomega.0c05634   
2021 Li M, Zhuang B, Lu Y, An L, Wang ZG. Salt-Induced Liquid-Liquid Phase Separation: Combined Experimental and Theoretical Investigation of Water-Acetonitrile-Salt Mixtures. Journal of the American Chemical Society. 143: 773-784. PMID 33416302 DOI: 10.1021/jacs.0c09420   
2021 Kim KI, Lawler R, Moon HJ, Narayanan P, Sakwa-Novak MA, Jones CW, Jang SS. Distribution and Transport of CO in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach. Acs Omega. 6: 3390-3398. PMID 33553957 DOI: 10.1021/acsomega.0c05923   
2021 Mohr S, Hoevelmann F, Wylde J, Schelero N, Sarria J, Purkayastha N, Ward Z, Navarro Acero P, Michalis VK. Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations. The Journal of Physical Chemistry. B. 125: 1487-1502. PMID 33529037 DOI: 10.1021/acs.jpcb.0c08969