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Agarwal, Manish ; Alam, Mohammad Parvez ; Chakravarty, Charusita (2011) Thermodynamic, diffusional, and structural anomalies in rigid-body water models Journal of Physical Chemistry B, 115 (21). pp. 6935-6945. ISSN 1520-6106

Bagchi, Biman ; Chakravarty, Charusita (2010) Interplay between multiple length and time scales in complex chemical systems Journal of Chemical Sciences, 122 (4). pp. 459-470. ISSN 0377-8444

de Oliveira, Alan Barros ; Salcedo, Evy ; Chakravarty, Charusita ; Barbosa, Marcia C. (2010) Entropy, diffusivity and the energy landscape of a waterlike fluid Journal of Chemical Physics, 132 (23). 234509_1-234509_8. ISSN 0021-9606

Singh, Murari ; Liu, Hongjun ; Kumar, Sanat K. ; Ganguly, Abir ; Chakravarty, Charusita (2010) Excess entropy and structural transitions in a two-dimensional square-shoulder fluid Journal of Chemical Physics, 132 (7). 074503_1-074503_7. ISSN 0021-9606

Agarwal, Manish ; Kushwaha, Hemant R. ; Chakravarty, Charusita (2010) Local order, energy, and mobility of water molecules in the hydration shell of small peptides Journal of Physical Chemistry B, 114 (1). pp. 651-659. ISSN 1520-6106

Shadrack Jabes, B. ; Agarwal, Manish ; Chakravarty, Charusita (2010) Tetrahedral order, pair correlation entropy, and waterlike liquid state anomalies: Comparison of GeO₂ with BeF₂, SiO₂, and H₂O Journal of Chemical Physics, 132 (23). 234507_1-234507_12. ISSN 0021-9606

Agarwal, Manish ; Chakravarty, Charusita (2009) Evaluation of collective transport properties of ionic melts from molecular dynamics simulations Journal of Chemical Sciences, 121 (5). pp. 913-919. ISSN 0253-4134

Agarwal, Manish ; Chakravarty, Charusita (2009) Relationship between structure, entropy, and mobility in network-forming ionic melts Physical Review E, 79 (3). 030202_1-030202_4. ISSN 1063-651X

Sharma, Ruchi ; Chakravarty, Charusita ; Milotti, Edoardo (2009) Multiple time scale behavior and network dynamics in liquid methanol Journal of Physical Chemistry B, 113 (22). pp. 7965-7966. ISSN 1520-6106

Charaborty, Somendra Nath ; Talapatra, Surma ; Chakravarty, Charusita (2009) Relationship between crystalline order and melting mechanisms of solids Indian Journal of Physics, 83 (1). pp. 65-79. ISSN 0019-5480

Agarwal, Manish ; Ganguly, Abir ; Chakravarty, Charusita (2009) Transport properties of tetrahedral, network-forming ionic melts Journal of Physical Chemistry B, 113 (46). pp. 15284-15292. ISSN 1520-6106

Sharma, Ruchi ; Agarwal, Manish ; Chakravarty, Charusita (2008) Estimating the entropy of liquids from atom-atom radial distribution functions: silica, beryllium fluoride and water Molecular Physics, 106 (15). pp. 1925-1938. ISSN 0026-8976

Goel, Teena ; Patra, Chandra Nath ; Mukherjee, Tulsi ; Chakravarty, Charusita (2008) Excess entropy scaling of transport properties of Lennard-Jones chains Journal of Chemical Physics, 129 (16). 164904_1-164904_9. ISSN 0021-9606

Chakraborty, Somendra Nath ; Chakravarty, Charusita (2007) Entropy, local order, and the freezing transition in Morse liquids Physical Review E, 76 (1). 011201_1-011201_9. ISSN 1063-651X

Chakraborty, Somendra Nath ; Chakravarty, Charusita (2007) Determining landscape-based criteria for freezing of liquids Journal of Chemical Physics, 126 (24). 244512_1-244512_11. ISSN 00219606

Agarwal, Manish ; Sharma, Ruchi ; Chakravarty, Charusita (2007) Ionic melts with waterlike anomalies: hermodynamitc properties of liquid BeF₂ Journal of Chemical Physics, 127 (16). 164502_1-164502_10. ISSN 0021-9606

Chakravarty, Charusita ; Debenedetti, Pablo G. ; Stillinger, Frank H. (2007) Lindemann measures for the solid-liquid phase transition Journal of Chemical Physics, 126 (20). 204508_1- 204508_10. ISSN 0021-9606

Agarwal, Manish ; Chakravarty, Charusita (2007) Waterlike structural and excess entropy anomalies in liquid beryllium fluoride Journal of Physical Chemistry B, 111 (46). pp. 13294-13300. ISSN 1520-6106

Sharma, Ruchi ; Mudi, Anirban ; Chakravarty, Charusita (2006) Diffusional anomaly and network dynamics in liquid silica Journal of Chemical Physics, 125 (4). 044705_1- 044705_10. ISSN 0021-9606

Chakraborty, Somendra Nath ; Chakravarty, Charusita (2006) Diffusivity, excess entropy, and the potential-energy landscape of monatomic liquids Journal of Chemical Physics, 124 (1). 014507_1-014507_10. ISSN 0021-9606

Mudi, Anirban ; Chakravarty, Charusita (2006) Effect of ionic solutes on the hydrogen bond network dynamics of water: power spectral analysis of aqueous NaCl solutions Journal of Physical Chemistry B, 110 (16). pp. 8422-8431. ISSN 1520-6106

Sharma, Ruchi ; Chakraborty, Somendra Nath ; Chakravarty, Charusita (2006) Entropy, diffusivity, and structural order in liquids with waterlike anomalies Journal of Chemical Physics, 125 (20). 204501_1- 204501_7. ISSN 0021-9606

Mudi, Anirban ; Chakravarty, Charusita ; Milotti, Edoardo (2006) Spectral characterization of hydrogen bond network dynamics in water Journal of Chemical Physics, 125 (7). 074508_1- 074508_9. ISSN 0021-9606

Chakravarty, Charusita ; Debenedetti, Pablo G. ; Stillinger, Frank H. (2005) Generating inherent structures of liquids: Comparison of local minimization algorithms Journal of Chemical Physics, 123 (20). 206101_1-206101_2. ISSN 0021-9606

Chakravarty, Charusita (2005) Hybrid Monte Carlo implementation of the Fourier path integral algorithm Journal of Chemical Physics, 123 (2). 024104_1-024104_12. ISSN 0021-9606

Mudi, Anirban ; Chakravarty, Charusita ; Ramaswamy, Ramakrishna (2005) Spectral signatures of the diffusional anomaly in water Journal of Chemical Physics, 122 (10). 104507_1-104507_8. ISSN 0021-9606

Chakraborty, Somendra Nath ; Ghosh, Nilanjan ; Shah, Pooja ; Chakravarty, Charusita (2004) Melting of atomic solids: effect of range and softness of interaction potentials Molecular Physics, 102 (9-10). pp. 909-918. ISSN 0026-8976

Mudi, Anirban ; Chakravarty, Charusita (2004) Effect of the Berendsen thermostat on the dynamical properties of water Molecular Physics, 102 (7). 681 - 685. ISSN 0026-8976

Mudi, Anirban ; Chakravarty, Charusita (2004) Multiple time-scale behavior of the hydrogen-bond network in water Journal of Physical Chemistry B, 108 (51). pp. 19607-19613. ISSN 1520-6106

Mudi, Anirban ; Ramaswamy, Ramakrishna ; Chakravarty, Charusita (2003) Signatures of multiple time-scale behaviour in the power spectra of water Chemical Physics Letters, 376 (5-6). pp. 683-689. ISSN 0009-2614

Shah, Pooja ; Roy, Sharani ; Chakravarty, Charusita (2003) Melting of 55-atom Morse clusters Journal of Chemical Physics, 118 (23). pp. 10671-10682. ISSN 0021-9606

Shah, Pooja ; Chakravarty, Charusita (2003) Quasisaddles of liquids: computational study of a bulk Lennard-Jones system Journal of Chemical Physics, 118 (5). pp. 2342-2348. ISSN 0021-9606

Chakravarty, Charusita (2002) Bond orientational order in atomic clusters Molecular Physics, 100 (23). pp. 3777-3780. ISSN 0026-8976

Shah, Pooja ; Chakravarty, Charusita (2002) Potential-energy landscapes of simple liquids Physical Review Letters, 88 (25). 255501_1-255501_4. ISSN 0031-9007

Kar, Sudeshna ; Chakravarty, Charusita (2002) Diffusional behaviour of simple sorbates in zeolites: effect of anisotropic frameworks and geometrical correlations Chemical Physics Letters, 352 (3-4). pp. 294-300. ISSN 0009-2614

Shah, Pooja ; Chakravarty, Charusita (2002) Comparison of inherent, instantaneous, and saddle configurations of the bulk Lennard-Jones system Journal of Chemical Physics, 115 (19). pp. 8784-8794. ISSN 0021-9606

Shah, Pooja ; Chakravarty, Charusita (2002) Instantaneous normal mode analysis of Morse liquids Journal of Chemical Physics, 116 (24). pp. 10825-10832. ISSN 0021-9606

Chakravarty, Charusita (2002) Path integral simulations of quantum Lennard-Jones solids Journal of Chemical Physics, 116 (20). pp. 8938-8947. ISSN 0021-9606

Kar, Sudeshna ; Chakravarty, Charusita (2001) Computational evaluation of Henry's constants and isosteric heats of sorption for Lennard-Jones sorbates in Na-Y zeolite Molecular Physics, 99 (17). pp. 1517-1521. ISSN 0026-8976

Kar, Sudeshna ; Chakravarty, Charusita (2001) Diffusional anisotropy of simple sorbates in silicalite Journal of Physical Chemistry A, 105 (24). pp. 5785-5793. ISSN 1089-5639

Shah, Pooja ; Chakrabarti, Piyalee ; Chakravarty, C. (2001) Structure and melting of Morse solids Molecular Physics, 99 (7). pp. 573-583. ISSN 0026-8976

Kar, Sudeshna ; Chakravarty, Charusita (2000) Instantaneous normal mode analysis of the levitation effect in Zeolites Journal of Physical Chemistry B, 104 (4). pp. 709-715. ISSN 1520-6106

Chakravarty, C. ; Lynden-Bell, R. M. (2000) Landau free energy curves for melting of quantum solids Journal of Chemical Physics, 113 (20). pp. 9239-9247. ISSN 0021-9606

Chakravarty, Charusita (1999) Isothermal-isobaric ensemble simulations of melting in quantum solids Physical Review B, 59 (5). pp. 3590-3598. ISSN 0163-1829

Mehra, Vishal ; Basra, Ritu ; Khanna, Monika ; Chakravarty, Charusita (1999) Dynamics of rare gases in Zeolites: instantaneous normal mode analysis Journal of Physical Chemistry B, 103 (14). pp. 2740-2748. ISSN 1520-6106

Chakravarty, C. ; Gordillo, M. C. ; Ceperley, D. M. (1999) Response to "comment on 'A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo'?" [J. Chem. Phys. 111, 7685 (1999)] Journal of Chemical Physics, 111 (16). p. 7687. ISSN 0021-9606

Weht, Ruben O. ; Kohanoff, Jorge ; Estrin, Daro A. ; Chakravarty, Charusita (1998) An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li₄ and Li₅⁺ Journal of Chemical Physics, 108 (21). pp. 8848-8858. ISSN 0021-9606

Chakravarty, C. ; Gordillo, M. C. ; Ceperley, D. M. (1998) A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo Journal of Chemical Physics, 109 (6). pp. 2123-2134. ISSN 0021-9606

Chakravarty, Charusita (1997) Path integral simulations of atomic and molecular systems International Reviews in Physical Chemistry, 16 (4). pp. 421-444. ISSN 0144-235X

Chakravarty, Charusita ; Hinde, Robert J. ; Leitner, David M. ; Wales , David J. (1997) Effects of three-body (Axilrod-Teller) forces on the classical and quantum behavior of rare-gas trimers Physical Review E, 56 (1). pp. 363-377. ISSN 1063-651X

Chakravarty, Charusita ; Ramaswamy, Ramakrishna (1997) Instantaneous normal mode spectra of quantum clusters Journal of Chemical Physics, 106 (13). pp. 5564-5568. ISSN 0021-9606

Chakravarty, Charusita (1997) Quantum adsorbates: path integral Monte Carlo simulations of helium in silicalite Journal of Physical Chemistry B, 101 (10). pp. 1878-1883. ISSN 1520-6106

Chakravarty, Charusita (1996) Cluster analogs of binary isotopic mixtures: path integral Monte Carlo simulations Journal of Chemical Physics, 104 (18). pp. 7223-7232. ISSN 0021-9606

Chakravarty, Charusita (1995) Structure of binary quantum clusters Physical Review Letters, 75 (9). pp. 1727-1730. ISSN 0031-9007

Nayak, Saroj K. ; Ramaswamy, Ramakrishna ; Chakravarty, Charusita (1995) 1/f Spectra in finite atomic clusters Physical Review Letters, 74 (21). pp. 4181-4184. ISSN 0031-9007

Chakravarty, Charusita (1995) Fourier path integral simulations of para-H₂ and ortho-D₂ clusters Molecular Physics, 84 (5). pp. 845-852. ISSN 0026-8976

Nayak, Saroj K. ; Ramaswamy, Ramakrishna ; Chakravarty, Charusita (1995) Maximal Lyapunov exponent in small atomic clusters Physical Review E, 51 (4). pp. 3376-3380. ISSN 1063-651X

Chakravarty, Charusita (1995) Melting of neon clusters: path integral Monte Carlo simulations Journal of Chemical Physics, 102 (2). pp. 956-962. ISSN 0021-9606

Chakravarty, Charusita (1995) Quantum delocalization and cluster melting Journal of Chemical Physics, 103 (24). pp. 10663-106668. ISSN 0021-9606

Chakravarty, Charusita ; Metiu, Horia (1995) The kinetics of H₂ dissociative chemisorption: The role of transient Journal of Chemical Physics, 102 (21). pp. 8643-8655. ISSN 0021-9606

Chakravarty, Charusita (1993) Particle exchange in the Fourier path-integral Monte Carlo technique Journal of Chemical Physics, 99 (10). pp. 8038-8043. ISSN 0021-9606

Lester, Marsha I. ; Loomis, Richard A. ; Giancarlo, Leanna C. ; Berry, Mary T. ; Chakravarty, Charusita ; Clary, David C. (1993) Refinement of the OH A²∑⁺(v=0)+Ar intermolecular potential energy surface Journal of Chemical Physics, 98 (12). pp. 9320-9334. ISSN 0021-9606

Berry, Mary T. ; Brustein, Mitchell R. ; Lester, Marsha I. ; Chakravarty, Charusita ; Clary, David C. (1991) Stimulated emission pumping of van der Waals vibrations in the ground electronic state of OH-Ar Chemical Physics Letters, 178 (2-3). pp. 301-310. ISSN 0009-2614

Chakravarty, C. ; Clary, D. C. ; Degli Esposti, A. ; Werner, H. -J. (1991) Calculations on vibrational predissociation of Ar-OH (A²∑⁺) Journal of Chemical Physics, 95 (11). pp. 8149-8165. ISSN 0021-9606

Chakravarty, C. ; Clary, D. C. (1991) Rovibrational spectra of open-shell van der Waals complexes: Ar-OH(X²) Journal of Chemical Physics, 94 (6). pp. 4149-4160. ISSN 0021-9606

Chakravarty, C. ; Clary, D. C. (1990) Electronic spectrum of the Ar---OH complex: effect of isotopic substitution and temperature Chemical Physics Letters, 173 (5-6). pp. 541-550. ISSN 0009-2614

Chakravarty, C. ; Clary, D. C. ; Degli Esposti, A. ; Werner, H. -J. (1990) Calculation of the electronic spectrum for Ar-OH Journal of Chemical Physics, 93 (5). pp. 3367-3378. ISSN 0021-9606

Chakravarty, Charusita ; Clary, David C. (1989) Ion-dipole fragmentations Molecular Physics, 67 (5). pp. 1099-1115. ISSN 0026-8976