Charusita Chakravarty - Publications

Affiliations: 
1994-2016 IIT Delhi 

93 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Gupta M, Khatua P, Chakravarty C, Bandyopadhyay S. Hydration Behavior along the Folding Pathways of Trpzip4, Trpzip5 and Trpzip6. The Journal of Physical Chemistry. B. PMID 29334736 DOI: 10.1021/Acs.Jpcb.7B10135  0.415
2017 Gupta M, Khatua P, Chakravarty C, Bandyopadhyay S. The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic core. Physical Chemistry Chemical Physics : Pccp. PMID 28812069 DOI: 10.1039/C7Cp03825A  0.348
2017 Yadav HOS, Chakravarty C. Thiolated gold nanoparticle solvation in near-critical fluids: The role of density, temperature, and topology. The Journal of Chemical Physics. 146: 174902. PMID 28477604 DOI: 10.1063/1.4982755  0.378
2017 Dhabal D, Wikfeldt KT, Skinner LB, Chakravarty C, Kashyap HK. Probing the triplet correlation function in liquid water by experiments and molecular simulations. Physical Chemistry Chemical Physics : Pccp. PMID 28084487 DOI: 10.1039/C6Cp07599A  0.427
2017 Prasad S, Chakravarty C. Solvation of LiCl in model liquids with high to low hydrogen bond strengths Journal of Chemical Physics. 146: 184503. DOI: 10.1063/1.4982828  0.39
2017 Shrivastav G, Agarwal M, Chakravarty C, Kashyap HK. Thermodynamic regimes over which homologous alkane fluids can be treated as simple liquids Journal of Molecular Liquids. 231: 106-115. DOI: 10.1016/J.Molliq.2017.01.085  0.426
2017 Prasad S, Chakravarty C, Kashyap HK. Concentration-dependent structure and dynamics of aqueous LiCl solutions: A molecular dynamics study Journal of Molecular Liquids. 225: 240-250. DOI: 10.1016/J.Molliq.2016.11.042  0.41
2016 Dhabal D, Chakravarty C, Molinero V, Kashyap HK. Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium. The Journal of Chemical Physics. 145: 214502. PMID 28799375 DOI: 10.1063/1.4967939  0.449
2016 Gupta M, Nayar D, Chakravarty C, Bandyopadhyay S. Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models. Physical Chemistry Chemical Physics : Pccp. PMID 27878168 DOI: 10.1039/C6Cp04634G  0.638
2016 Gupta M, Chakravarty C, Bandyopadhyay S. Sensitivity of Protein Glass Transition to the Choice of Water Model. Journal of Chemical Theory and Computation. PMID 27728761 DOI: 10.1021/Acs.Jctc.6B00825  0.406
2016 Gallo P, Amann-Winkel K, Angell CA, Anisimov MA, Caupin F, Chakravarty C, Lascaris E, Loerting T, Panagiotopoulos AZ, Russo J, Sellberg JA, Stanley HE, Tanaka H, Vega C, Xu L, et al. Water: A Tale of Two Liquids. Chemical Reviews. PMID 27380438 DOI: 10.1021/Acs.Chemrev.5B00750  0.432
2016 Yadav HO, Shrivastav G, Agarwal M, Chakravarty C. Effective interactions between nanoparticles: Creating temperature-independent solvation environments for self-assembly. The Journal of Chemical Physics. 144: 244901. PMID 27369538 DOI: 10.1063/1.4954325  0.387
2016 Prasad S, Chakravarty C. Tuning the tetrahedrality of the hydrogen-bonded network of water: Comparison of the effects of pressure and added salts. The Journal of Chemical Physics. 144: 234509. PMID 27334181 DOI: 10.1063/1.4953796  0.419
2016 Lu J, Chakravarty C, Molinero V. Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse-grained water models. The Journal of Chemical Physics. 144: 234507. PMID 27334179 DOI: 10.1063/1.4953854  0.391
2015 Dhabal D, Nguyen AH, Singh M, Khatua P, Molinero V, Bandyopadhyay S, Chakravarty C. Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids. The Journal of Chemical Physics. 143: 164512. PMID 26520532 DOI: 10.1063/1.4933420  0.422
2015 Bertolazzo AA, Kumar A, Chakravarty C, Molinero V. Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond. The Journal of Physical Chemistry. B. PMID 26426477 DOI: 10.1021/Acs.Jpcb.5B08432  0.431
2015 Nayar D, Chakravarty C. Free Energy Landscapes of Alanine Oligopeptides in Rigid-Body and Hybrid Water Models. The Journal of Physical Chemistry. B. 119: 11106-20. PMID 26132437 DOI: 10.1021/Acs.Jpcb.5B02937  0.663
2014 Dhabal D, Singh M, Wikfeldt KT, Chakravarty C. Triplet correlation functions in liquid water. The Journal of Chemical Physics. 141: 174504. PMID 25381528 DOI: 10.1063/1.4898755  0.409
2014 Jabes BS, Yadav HO, Kumar SK, Chakravarty C. Fluctuation-driven anisotropy in effective pair interactions between nanoparticles: thiolated gold nanoparticles in ethane. The Journal of Chemical Physics. 141: 154904. PMID 25338910 DOI: 10.1063/1.4897541  0.301
2014 Prasad S, Chakravarty C. Onset of simple liquid behaviour in modified water models. The Journal of Chemical Physics. 140: 164501. PMID 24784281 DOI: 10.1063/1.4870823  0.448
2014 Singh M, Dhabal D, Nguyen AH, Molinero V, Chakravarty C. Triplet correlations dominate the transition from simple to tetrahedral liquids. Physical Review Letters. 112: 147801. PMID 24766016 DOI: 10.1103/Physrevlett.112.147801  0.389
2014 Nayar D, Chakravarty C. Sensitivity of local hydration behaviour and conformational preferences of peptides to choice of water model. Physical Chemistry Chemical Physics : Pccp. 16: 10199-213. PMID 24695799 DOI: 10.1039/C3Cp55147D  0.674
2013 Nayar D, Chakravarty C. Water and water-like liquids: relationships between structure, entropy and mobility. Physical Chemistry Chemical Physics : Pccp. 15: 14162-77. PMID 23892732 DOI: 10.1039/C3Cp51114F  0.669
2012 Nayar D, Yadav HO, Jabes BS, Chakravarty C. Relating structure, entropy, and energy of solvation of nanoscale solutes: application to gold nanoparticle dispersions. The Journal of Physical Chemistry. B. 116: 13124-32. PMID 22998098 DOI: 10.1021/Jp307615F  0.628
2012 Singh M, Agarwal M, Dhabal D, Chakravarty C. Structural correlations and cooperative dynamics in supercooled liquids. The Journal of Chemical Physics. 137: 024508. PMID 22803548 DOI: 10.1063/1.4731705  0.384
2012 Jabes BS, Nayar D, Dhabal D, Molinero V, Chakravarty C. Water and other tetrahedral liquids: order, anomalies and solvation. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 284116. PMID 22739063 DOI: 10.1088/0953-8984/24/28/284116  0.687
2012 Borah BJ, Maiti PK, Chakravarty C, Yashonath S. Transport in nanoporous zeolites: relationships between sorbate size, entropy, and diffusivity. The Journal of Chemical Physics. 136: 174510. PMID 22583252 DOI: 10.1063/1.4706520  0.325
2012 Jabes BS, Chakravarty C. Relating composition, structural order, entropy and transport in multi-component molten salts. The Journal of Chemical Physics. 136: 144507. PMID 22502533 DOI: 10.1063/1.3702436  0.404
2012 Shadrack Jabes B, Nayar D, Dhabal D, Molinero V, Chakravarty C. Water and other tetrahedral liquids: Order, anomalies and solvation Journal of Physics Condensed Matter. 24. DOI: 10.1088/0953-8984/24/28/284116  0.624
2012 Jabes BS, Agarwal M, Chakravarty C. Structure and transport properties of LiF–BeF2 mixtures: Comparison of rigid and polarizable ion potentials# Journal of Chemical Sciences. 124: 261-269. DOI: 10.1007/S12039-012-0225-5  0.367
2011 Nayar D, Agarwal M, Chakravarty C. Comparison of Tetrahedral Order, Liquid State Anomalies, and Hydration Behavior of mTIP3P and TIP4P Water Models. Journal of Chemical Theory and Computation. 7: 3354-67. PMID 26598167 DOI: 10.1021/Ct2002732  0.688
2011 Salcedo E, de Oliveira AB, Barraz NM, Chakravarty C, Barbosa MC. Core-softened fluids, water-like anomalies, and the liquid-liquid critical points. The Journal of Chemical Physics. 135: 044517. PMID 21806148 DOI: 10.1063/1.3613669  0.422
2011 Agarwal M, Alam MP, Chakravarty C. Thermodynamic, diffusional, and structural anomalies in rigid-body water models. The Journal of Physical Chemistry. B. 115: 6935-45. PMID 21553909 DOI: 10.1021/Jp110695T  0.434
2011 Chakravarty C. Energy landscapes of quantum Lennard-Jones solids. The Journal of Physical Chemistry. A. 115: 7028-33. PMID 21456608 DOI: 10.1021/Jp112367G  0.385
2011 Agarwal M, Singh M, Shadrack Jabes B, Chakravarty C. Excess entropy scaling of transport properties in network-forming ionic melts (SiO(2) and BeF(2)). The Journal of Chemical Physics. 134: 014502. PMID 21219002 DOI: 10.1063/1.3521488  0.376
2011 Hujo W, Jabes BS, Rana VK, Chakravarty C, Molinero V. The Rise and Fall of Anomalies in Tetrahedral Liquids Journal of Statistical Physics. 145: 293-312. DOI: 10.1007/S10955-011-0293-9  0.36
2010 de Oliveira AB, Salcedo E, Chakravarty C, Barbosa MC. Entropy, diffusivity and the energy landscape of a waterlike fluid. The Journal of Chemical Physics. 132: 234509. PMID 20572723 DOI: 10.1063/1.3429254  0.401
2010 Jabes BS, Agarwal M, Chakravarty C. Tetrahedral order, pair correlation entropy, and waterlike liquid state anomalies: comparison of GeO2 with BeF2, SiO2, and H2O. The Journal of Chemical Physics. 132: 234507. PMID 20572721 DOI: 10.1063/1.3439593  0.379
2010 Agarwal M, Singh M, Sharma R, Alam MP, Chakravarty C. Relationship between structure, entropy, and diffusivity in water and water-like liquids. The Journal of Physical Chemistry. B. 114: 6995-7001. PMID 20438068 DOI: 10.1021/Jp101956U  0.414
2010 Singh M, Liu H, Kumar SK, Ganguly A, Chakravarty C. Excess entropy and structural transitions in a two-dimensional square-shoulder fluid. The Journal of Chemical Physics. 132: 074503. PMID 20170233 DOI: 10.1063/1.3314288  0.382
2010 Agarwal M, Kushwaha HR, Chakravarty C. Local order, energy, and mobility of water molecules in the hydration shell of small peptides. The Journal of Physical Chemistry. B. 114: 651-9. PMID 19863091 DOI: 10.1021/Jp909090U  0.449
2010 Bagchi B, Chakravarty C. Interplay between multiple length and time scales in complex chemical systems Journal of Chemical Sciences. 122: 459-470. DOI: 10.1007/S12039-010-0081-0  0.304
2009 Agarwal M, Ganguly A, Chakravarty C. Transport properties of tetrahedral, network-forming ionic melts. The Journal of Physical Chemistry. B. 113: 15284-92. PMID 19860439 DOI: 10.1021/Jp903694B  0.397
2009 Agarwal M, Chakravarty C. Relationship between structure, entropy, and mobility in network-forming ionic melts. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 79: 030202. PMID 19391884 DOI: 10.1103/Physreve.79.030202  0.341
2009 Sharma R, Mudi A, Chakravarty C. Erratum: Diffusional anomaly and network dynamics in liquid silica [J. Chem. Phys. 125, 044705 (2006)] Journal of Chemical Physics. 130: 199903. DOI: 10.1063/1.3129187  0.32
2009 Charaborty SN, Talapatra S, Chakravarty C. Relationship between crystalline order and melting mechanisms of solids Indian Journal of Physics. 83: 65-79. DOI: 10.1007/S12648-009-0004-4  0.401
2009 Agarwal M, Chakravarty C. Evaluation of collective transport properties of ionic melts from molecular dynamics simulations Journal of Chemical Sciences. 121: 913-919. DOI: 10.1007/S12039-009-0108-6  0.352
2008 Goel T, Patra CN, Mukherjee T, Chakravarty C. Excess entropy scaling of transport properties of Lennard-Jones chains. The Journal of Chemical Physics. 129: 164904. PMID 19045311 DOI: 10.1063/1.2995990  0.326
2008 Sharma R, Chakravarty C, Milotti E. Multiple time scale behaviors and network dynamics in liquid methanol. The Journal of Physical Chemistry. B. 112: 9071-8. PMID 18590325 DOI: 10.1021/Jp802085V  0.446
2008 Sharma R, Agarwal M, Chakravarty C. Estimating the entropy of liquids from atom–atom radial distribution functions: silica, beryllium fluoride and water Molecular Physics. 106: 1925-1938. DOI: 10.1080/00268970802378662  0.456
2007 Agarwal M, Sharma R, Chakravarty C. Ionic melts with waterlike anomalies: thermodynamic properties of liquid BeF2. The Journal of Chemical Physics. 127: 164502. PMID 17979355 DOI: 10.1063/1.2794766  0.445
2007 Agarwal M, Chakravarty C. Waterlike structural and excess entropy anomalies in liquid beryllium fluoride. The Journal of Physical Chemistry. B. 111: 13294-300. PMID 17963376 DOI: 10.1021/Jp0753272  0.424
2007 Chakraborty SN, Chakravarty C. Entropy, local order, and the freezing transition in Morse liquids. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 76: 011201. PMID 17677432 DOI: 10.1103/Physreve.76.011201  0.428
2007 Chakraborty SN, Chakravarty C. Determining landscape-based criteria for freezing of liquids. The Journal of Chemical Physics. 126: 244512. PMID 17614569 DOI: 10.1063/1.2743965  0.428
2007 Chakravarty C, Debenedetti PG, Stillinger FH. Lindemann measures for the solid-liquid phase transition. The Journal of Chemical Physics. 126: 204508. PMID 17552779 DOI: 10.1063/1.2737054  0.378
2006 Sharma R, Chakraborty SN, Chakravarty C. Entropy, diffusivity, and structural order in liquids with waterlike anomalies. The Journal of Chemical Physics. 125: 204501. PMID 17144709 DOI: 10.1063/1.2390710  0.445
2006 Mudi A, Chakravarty C, Milotti E. Spectral characterization of hydrogen bond network dynamics in water. The Journal of Chemical Physics. 125: 074508. PMID 16942352 DOI: 10.1063/1.2221684  0.405
2006 Sharma R, Mudi A, Chakravarty C. Diffusional anomaly and network dynamics in liquid silica. The Journal of Chemical Physics. 125: 44705. PMID 16942172 DOI: 10.1063/1.2219113  0.387
2006 Mudi A, Chakravarty C. Effect of ionic solutes on the hydrogen bond network dynamics of water: power spectral analysis of aqueous NaCl solutions. The Journal of Physical Chemistry. B. 110: 8422-31. PMID 16623528 DOI: 10.1021/Jp056003L  0.363
2006 Chakraborty SN, Chakravarty C. Diffusivity, excess entropy, and the potential-energy landscape of monatomic liquids. The Journal of Chemical Physics. 124: 14507. PMID 16409041 DOI: 10.1063/1.2140282  0.417
2005 Chakravarty C, Debenedetti PG, Stillinger FH. Generating inherent structures of liquids: comparison of local minimization algorithms. The Journal of Chemical Physics. 123: 206101. PMID 16351322 DOI: 10.1063/1.2129327  0.305
2005 Mudi A, Chakravarty C, Ramaswamy R. Spectral signatures of the diffusional anomaly in water. The Journal of Chemical Physics. 122: 104507. PMID 15836332 DOI: 10.1063/1.1860555  0.329
2004 Mudi A, Chakravarty C. Effect of the Berendsen thermostat on the dynamical properties of water Molecular Physics. 102: 681-685. DOI: 10.1080/00268970410001698937  0.396
2004 Mudi A, Chakravarty C. Multiple time-scale behavior of the hydrogen-bond network in water Journal of Physical Chemistry B. 108: 19607-19613. DOI: 10.1021/Jp047974O  0.379
2003 Shah P, Roy S, Chakravarty C. Melting of 55-atom Morse clusters The Journal of Chemical Physics. 118: 10671-10682. DOI: 10.1063/1.1575194  0.394
2003 Shah P, Chakravarty C. Quasisaddles of liquids: computational study of a bulk Lennard-Jones system Journal of Chemical Physics. 118: 2342-2348. DOI: 10.1063/1.1522401  0.351
2003 Mudi A, Ramaswamy R, Chakravarty C. Signatures of multiple time-scale behaviour in the power spectra of water Chemical Physics Letters. 376: 683-689. DOI: 10.1016/S0009-2614(03)01006-6  0.352
2002 Shah P, Chakravarty C. Potential-energy landscapes of simple liquids. Physical Review Letters. 88: 255501. PMID 12097093 DOI: 10.1103/Physrevlett.88.255501  0.427
2002 Chakravarty C. Bond orientational order in atomic clusters Molecular Physics. 100: 3777-3780. DOI: 10.1080/00268970210164428  0.34
2002 Shah P, Chakravarty C. Instantaneous normal mode analysis of Morse liquids Journal of Chemical Physics. 116: 10825-10832. DOI: 10.1063/1.1479714  0.348
2002 Chakravarty C. Path integral simulations of quantum Lennard-Jones solids Journal of Chemical Physics. 116: 8938-8947. DOI: 10.1063/1.1471243  0.38
2001 Kar S, Chakravarty C. Computational evaluation of Henry's constants and isosteric heats of sorption for Lennard-Jones sorbates in Na-Y zeolite Molecular Physics. 99: 1517-1521. DOI: 10.1080/00268970110057833  0.351
2001 Shah P, Chakrabarti P, Chakravarty C. Structure and melting of Morse solids Molecular Physics. 99: 573-583. DOI: 10.1080/00268970010018972  0.418
2001 Shah P, Chakravarty C. Comparison of inherent, instantaneous, and saddle configurations of the bulk Lennard-Jones system Journal of Chemical Physics. 115: 8784-8794. DOI: 10.1063/1.1413739  0.424
2001 Kar S, Chakravarty C. Diffusional anisotropy of simple sorbates in silicalite Journal of Physical Chemistry A. 105: 5785-5793. DOI: 10.1021/Jp0038658  0.334
2000 Chakravarty C, Lynden-Bell RM. Landau free energy curves for melting of quantum solids Journal of Chemical Physics. 113: 9239-9247. DOI: 10.1063/1.1316105  0.38
2000 and SK, Chakravarty C. Instantaneous Normal Mode Analysis of the Levitation Effect in Zeolites Journal of Physical Chemistry B. 104: 709-715. DOI: 10.1021/Jp993137O  0.313
1999 Chakravarty C. Isothermal-isobaric ensemble simulations of melting in quantum solids Physical Review B. 59: 3590-3598. DOI: 10.1103/Physrevb.59.3590  0.359
1999 Mehra V, Basra R, Khanna M, Chakravarty C. Dynamics Of Rare Gases In Zeolites : Instantaneous Normal Mode Analysis Journal of Physical Chemistry B. 103: 2740-2748. DOI: 10.1021/Jp983544K  0.334
1998 Chakravarty C, Gordillo MC, Ceperley DM. A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo Journal of Chemical Physics. 109: 2123-2134. DOI: 10.1063/1.476725  0.302
1997 Chakravarty C, Hinde RJ, Leitner DM, Wales DJ. Effects of three-body (Axilrod-Teller) forces on the classical and quantum behavior of rare-gas trimers Physical Review E. 56: 363-377. DOI: 10.1103/Physreve.56.363  0.334
1997 Chakravarty C. Path integral simulations of atomic and molecular systems International Reviews in Physical Chemistry. 16: 421-444. DOI: 10.1080/014423597230190  0.32
1997 Chakravarty C, Ramaswamy R. Instantaneous normal mode spectra of quantum clusters Journal of Chemical Physics. 106: 5564-5568. DOI: 10.1063/1.473578  0.332
1995 Nayak SK, Ramaswamy R, Chakravarty C. 1/f spectra in finite atomic clusters. Physical Review Letters. 74: 4181-4184. PMID 10058436 DOI: 10.1103/Physrevlett.74.4181  0.346
1995 Chakravarty C. Melting of neon clusters: Path integral Monte Carlo simulations Journal of Chemical Physics. 102: 956-962. DOI: 10.1063/1.469163  0.347
1995 Chakravarty C, Metiu H. The kinetics of H2dissociative chemisorption: The role of transients The Journal of Chemical Physics. 102: 8643-8655. DOI: 10.1063/1.468966  0.509
1993 Lester MI, Loomis RA, Giancarlo LC, Berry MT, Chakravarty C, Clary DC. Refinement of the OH A 2Σ+(v=0)+Ar intermolecular potential energy surface The Journal of Chemical Physics. 98: 9320-9334. DOI: 10.1063/1.464411  0.499
1991 Chakravarty C, Clary DC, Esposti AD, Werner H. Calculations on vibrational predissociation of Ar–OH (A 2Σ+) The Journal of Chemical Physics. 95: 8149-8165. DOI: 10.1063/1.461295  0.511
1991 Chakravarty C, Clary DC. Rovibrational spectra of open‐shell van der Waals complexes: Ar–OH(X 2Π) The Journal of Chemical Physics. 94: 4149-4160. DOI: 10.1063/1.460648  0.48
1991 Berry MT, Brustein MR, Lester MI, Chakravarty C, Clary DC. Stimulated emission pumping of van der Waals vibrations in the ground electronic state of OHAr Chemical Physics Letters. 178: 301-310. DOI: 10.1016/0009-2614(91)87073-K  0.494
1990 Chakravarty C, Clary DC, Esposti AD, Werner H. Calculation of the electronic spectrum for Ar–OH The Journal of Chemical Physics. 93: 3367-3378. DOI: 10.1063/1.458817  0.522
1990 Chakravarty C, Clary D. Electronic spectrum of the ArOH complex: effect of isotopic substitution and temperature Chemical Physics Letters. 173: 541-550. DOI: 10.1016/0009-2614(90)87250-U  0.52
1989 Chakravarty C, Clary DC. Ion-dipole fragmentations Molecular Physics. 67: 1099-1115. DOI: 10.1080/00268978900101661  0.532
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