Publications of Prof Amalendu Chandra

      IIT Kanpur

Dept of Chemistry

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    Publications of Prof. Amalendu Chandra
    [ Updated on January 25, 2021 ]

    2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009
    2008 2007 2006 2005 2004 2003 2002 2001
    2000 1999 1998 1997 1996 1995 1994 1993 1992 1991
    1990 1989 1988


      2020

    1. S. Dutta Banik, A. Bankura, and A. Chandra (2020), “A QM/MM Simulation Study of Transamination Reaction at the Active Site of Aspartate Aminotransferase: Free Energy Landscape and Proton Transfer Pathways", J. Comput. Chem. , DOI:10.1002/jcc.26422

    2. B. Das, S. Mondal, and A. Chandra (2020), “Two-Dimensional Infrared Spectroscopy of Aqueous Solutions of Metal Nitrates: Slowdown of Spectral Diffusion in the Presence of Divalent Cations", J. Phys. Chem. B 124, 7391-7404

    3. A. Chandra and B. Bagchi (2020), “Statistical Mechanics in Theoretical Chemistry in India: Past, Present and A Bit of Future", Proc. Indian Natl. Sci. Acad. Sci. 86, 903-909

    4. S. Yadav and A. Chandra (2020), “Solvation Shell of the Nitrite Ion in Water: An Ab Initio Molecular Dynamics Study", J. Phys. Chem. B 41, 7194-7204

    5. S. Yadav and A. Chandra (2020), “Transport of Hydrated Nitrate and Nitrite Ions through Graphene Nanopores in Aqueous Medium", J. Comput. Chem. 41, 1850-1858

    6. D. Ojha and A. Chandra (2020), “Two-Dimensional Infrared Spectroscopy of Aqueous Solutions from First Principles Simulations”, Chem. Phys. Lett. 751, 137493

    7. B. Sharma and A. Chandra (2020), "Dynamics of Water in the Solvation Shell of an Iodate Ion: A Born–Oppenheimer Molecular Dynamics Study", J. Phys. Chem. B 124, 2618-2631

    8. N. Sorout and A. Chandra (2020), "Effects of Boron Nitride Nanotube on the Secondary Structure of A\beta(1-42) Trimer: Possible Inhibitory Effect on Amyloid Formation", J. Phys. Chem. B 124, 1928-1940

      2019

    9. B. Sharma and A. Chandra (2019), "Conformation Induced Dynamical Heterogeneity of Water in the Solvation Shell of Zwitterionic γ-Aminobutyric Acid", J. Phys. Chem. B 123, 7937-7946

    10. A. Choudhary and A. Chandra (2019), "An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics and polarity of hydration shell water and the solute", J. Chem. Phys. , 151, 044508

    11. K. Soniya, S. Awasthi, N. N. Nair, A. Chandra (2019), "Transimination Reaction at the Active Site of Aspartate Aminotransferase: A Proton Hopping Mechanism through Pyridoxal 5'-Phosphate", ACS Catal. , 9, 6276-6283

    12. D. Ojha and A. Chandra (2019), "Vibrational Echo Spectroscopy of Aqueous Sodium Bromide Solutions from First Principles Simulations", J. Comput. Chem. , 40, 2086-2095

    13. A. Choudhary and A. Chandra (2019), "Spatially Resolved Structure and Dynamics of the Hydration Shell of Pyridine in Sub- and Supercritical Water", J. Mol. Liq. , 287, 110881

    14. D. Ojha, A. Chandra, (2019), "Urea in Water: Structure, Dynamics, and Vibrational Echo Spectroscopy from First-Principles Simulations", J. Phys. Chem. B , 123, 3325-3336

    15. D. Ojha, A. Chandra, (2019), "Temperature Dependence of the Ultrafast Vibrational Echo Spectroscopy of OD Modes in Liquid Water from First Principles Simulations", Phys. Chem. Chem. Phys. , 21, 6485-6498

    16. A. Kayal and A. Chandra, (2019), "Water in Confinement between Nanowalls: Results for Hexagonal Boron Nitride versus Graphene Sheets from Ab Initio Molecular Dynamics", J. Phys. Chem. C , 123, 6130−6140


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      2018

    17. A. Choudhary and A. Chandra, (2018), "Dynamics of Water in Conical Solvation Shells Around a Benzene Solute Under Different Thermodynamic Conditions", Phys. Chem. Chem. Phys. , 20, 18328-18339

    18. V. K. Yadav and A. Chandra, (2018), "Dynamics of Vibrational Frequency Fluctuations in Deuterated Liquid Ammonia: Roles of Fluctuating Hydrogen Bonds and Free ND Modes", Mol. Simulat. , 44

    19. B. Sharma and and A. Chandra (2018), "On the Issue of Closed Versus Open Forms of Gamma-aminobutyric Acid (GABA) in Water: Ab Initio Molecular Dynamics and Metadynamics Studies", J. Chem. Phys. , 148, 194503-7

    20. K. Soniya and A. Chandra (2018), "Free Energy Landscapes of Prototropic Tautomerism in Pyridoxal 5’-Phosphate Schiff Base at the Active Site of an Enzyme in Aqueous Medium", J. Comput. Chem. , 39, 1629–1638

    21. B. Das, B. Sharma, and A. Chandra(2018), "Effects of tert-Butyl Alcohol on Water at the Liquid−Vapor Interface: Structurally Bulk-like but Dynamically Slow Interfacial Water", J. Phys. Chem. C , 122, 9374–9388

    22. A. Karmakar and A. Chandra (2018), "Water under Supercritical Conditions: Hydrogen Bonds, Polarity, and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional", ACS Omega , 3, 3453–3462

    23. B. Sharma and A. Chandra (2018), "Nature of Hydration Shells of a Polyoxy-Anion with a Large cationic Centre: The case of Iodate Ion in Water", J. Comput. Chem. , 39, 1226–1235

    24. S. Yadav and A. Chandra (2018), "Structural and Dynamical Nature of Hydration Shells of the Carbonate Ion in Water: An Ab Initio Molecular Dynamics Study", J. Phys. Chem. B, 122, 1495-1504

    25. B. Sharma and A. Chandra (2018), "Born-Oppenheimer Molecular Dynamics Simulations of a Bromate Ion in Water Reveal Its Dual Kosmotropic and Chaotropic Behavior", J. Phys. Chem. B, 122, 2090–2101

    26. A. Karmakar and A. Chandra (2018), "Dynamics of Vibrational Spectral Diffusion in Water: Effects of Dispersion Interactions, Temperature, Density, System Size and Fictitious Orbital Mass", J. Mol. Liq., 249, 169-178

    27. J. Roy Chowdhuri and A. Chandra (2018), "Effects of dispersion interactions on the structure, polarity and dynamics of liquid-vapor interface of an aqueous NaCl solution: Results of first principles simulations at room temperature", J. Chem. Phys., 148, 024702-8


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      2017

    28. S. Yadav and A. Chandra (2017), "Preferential Solvation, Ion Pairing and Dynamics of Concentrated Aqueous Solutions of Divalent Metal Nitrate Salts", J. Chem. Phys., 147, 244503

    29. B. Sharma and A. Chandra (2017), "Ab Initio Molecular Dynamics Simulation of the Phosphate Ion in Water: Insights into Solvation Shell Structure, Dynamics and Kosmotropic Activity", J. Phys. Chem. B, 121, 10519-10529

    30. A. Kayal and A. Chandra (2017), "Orientational Order and Dynamics of Interfacial Water near a Hexagonal Boron-Nitride Sheet: An ab initio Molecular Dynamics Study", J. Chem. Phys., 147, 164704

    31. A. Kayal and A. Chandra (2017), "Infrared Spectral and Dynamical Properties of Water Confined in Nano-Bubbles at Hybrid Interfaces of Diamond and Graphene: A Molecular Dynamics Study", J. Phys. Chem. C, 121, 23455-23462

    32. S. Yadav, Ashu Choudhary and A. Chandra (2017), "A first principles molecular dynamics study of the solvation shell structure, vibrational spectra, polarity and dynamics around a nitrate ion in aqueous solution", J. Phys. Chem. B, 121, 9032-9044

    33. D. Ojha and A. Chandra (2017), "Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations", J. Chem. Sci., 129, 1069-1080


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      2016

    34. A. Choudhary and A. Chandra (2016), "Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab-initio molecular dynamics simulations", Phys. Chem. Chem. Phys., 18, 6132-6145


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      2015

    35. A. Kayal and A. Chandra (2015), "Wetting and dewetting of narrow hydrophobic channels by orthogonal electric fields: Structure, free energy and dynamics for different water models", J. Chem. Phys., 143, 224708

    36. V. K. Yadav and A. Chandra (2015), "A First Principles Simulation Study of Vibrational Spectral Diffussion and Hydrogen Bond Fluctuation in Aqueous Solution of N-methylacetamide", J. Phys. Chem. B, 119, 9858-9867

    37. D. Ojha and A. Chandra (2015), "Ultrafast Vibrational Echo Spectroscopy of Liquid Water from First Principles Simulations", J. Phys. Chem. B, 119, 11215-11228

    38. A. Chandra, R. Biswas and G.R. Fleming (2015), "Tribute to Biman Bagchi", J. Phys. Chem. B, 119, 10809–10812

    39. A. Karmakar and A. Chandra (2015), "Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations", J. Phys. Chem. B, 119, 8561-8572

    40. A. Choudhary and A. Chandra (2015), "Spatial and Orientational Structure of the Hydration Shell of Benzene in Sub- and Supercritical Water", J. Phys. Chem. B, 119, 8600-8612

    41. M. K. Rana and A. Chandra (2015), "Solvation of narrow pores of graphene-like plates in simple dipolar liquids: Wetting and dewetting behavior and solvent dynamics for varying pore width and solute-solvent interaction", Chem. Phys., 457, 78-86

    42. A. Karmakar and A. Chandra (2015), "Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions", J. Chem. Phys., 142, 164505

    43. S. Pratihar and A. Chandra (2015), "An ab initio Molecular Dynamics Study of Electron Hydration Dynamics in Water Hexamer Cluster at a Finite Temperature", Proceeding of Indian National Science Academy., 80, 1073-1083

    44. A. Kayal and A. Chandra (2015), "Exploring the structure and dynamics of nano-confined water molecules using molecular dynamics simulations", Mol. Sim., 41, 463-470

    45. A. Karmakar and A. Chandra (2015), "Effects of dispersion interaction on vibrational spectral diffusion in aqueous NaBr solutions: An ab initio molecular dynamics study", Chem. Phys., 448, 1-8

    46. A. Bankura and A. Chandra (2015), "Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations", J. Chem. Phys., 142, 44701-44713

    47. Malay Rana and A. Chandra (2015), "Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions", J. Chem. Phys., 142, 34704-34713

    48. A. Chandra (2015), "Seeing Molecules in Motion in Aqueous Solutions", Proc. Natl. Acad. Sci. India, 85, 527-530


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      2014

    49. J. Roy Choudhuri and A. Chandra (2014), "An ab initio molecular dynamics study of the liquid-vapor interface of an aqueous NaCl solution: Inhomogeneous density, polarity, hydrogen bonds and frequency fluctuations of interfacial molecules", J. Chem. Phys., 141, 194705-194710

    50. J. Roy Choudhuri and A. Chandra (2014), "An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion", Chem. Phys., 445, 105-112

    51. A. Bankura, A. Karmakar, V. Carnevale, A. Chandra and M.L. Klein (2014), "Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics", J. Phys. Chem. C, 118, 29401-29411

    52. J. Roy Choudhuri and A. Chandra (2014), "Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study", J. Chem. Phys., 141, 134703-134710

    53. J. Roy Choudhuri and A. Chandra (2014), "Structure and Dynamics of the Liquid-Liquid Interface of an Aqueous NaCl Solution with Liquid Carbon Tetrachloride from First-Principles Simulations", J. Phys. Chem. C, 118(40), 23083-23091

    54. S. Dutta Banik and A. Chandra (2014), "A Hybrid QM/MM Simulation Study of Intramolecular Proton Transfer in the Pyridoxal 5 '-Phosphate in the Active Site of Transaminase: Influence of Active Site Interaction on Proton Transfer", J. Phys. Chem. B, 118, 11077-11089

    55. D. Chakraborty, Bhabani S. Mallik and A. Chandra (2014), "An ab initio molecular dynamics study of water-carbon tetrachloride liquid-liquid interface: Nature of interfacial structure, hydrogen bonds and dynamics", Current Science, 106(9), 1207-1218


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      2013

    56. Vivek K. Yadav, and A. Chandra (2013), " Methanol in its normal liquid and supercritical states: Changes of polarity and hydrogen bonding from first principles simulations", SMC Bulletin., 4(2), 15-18

    57. Vivek K. Yadav, and A. Chandra (2013), " Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion and orientational relaxation", J. Chem. Phys., 138, 224501

    58. Malay Rana, and A. Chandra (2013), " Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet",J. Chem. Phys, 138, 204702

    59. Vivek K. Yadav, and A. Chandra (2013), " Frequency dependence of the reorientational motion of OD bonds of deuterated methanol in liquid phase: A first principles molecular dynamics study",J. Mol. Liq., 182, 43-47

    60. Vivek K. Yadav, and A. Chandra (2013), " Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional",Chem. Phys., 415, 1-7

    61. A. Chandra (2013), "Vibrational spectral diffusion and hydrogen bonds in normal and supercritical water" in Concepts and Methods in Modern Theoretical Chemistry, Eds. P.K. Chattaraj and S.K. Ghosh, CRC Press .

    62. Anwesa Karmakar, Jyoti RoyChoudhuri, Vivek K. Yadav, B. S. Mallik and A. Chandra (2013), "A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells",Chem. Phys., 412, 13-21

    63. Jyoti Roy Choudhuri, Vivek K. Yadav, Anwesa Karmakar, Bhabani S. Mallik, and Amalendu Chandra (2013), "A first principles theoretical study of hydrogen bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in hydration shell of a fluoride ion",Pure and Appl. Chem. , 85, 27-40


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      2012

    64. Vivek K. Yadav, Anwesa Karmakar, Jyoti RoyChoudhuri, and A. Chandra (2012), "A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol",Chem. Phys., 408,36-42

    65. Malay Rana, and A. Chandra (2012), "Solvation structure of nanoscopic hydrophobic solutes in supercritical water: Results for varying thickness of hydrophobic walls, solute-solvent interaction and solvent density",Chem. Phys.,408,28-35

    66. Malay Rana, and A. Chandra (2012), "Solvation of fullerene and fulleride ion in liquid ammonia: Structure and dynamics of the solvation shells",J. Chem. Phys., 137, 134501

    67. Arindam Bankura and A. Chandra (2012), "Hydroxide Ion Can Move Faster than an Excess Proton through One Dimensional Water Chains in Hydrophobic Narrow Pores",J. Phys. Chem. B, 116, 9744

    68. Arindam Bankura and A. Chandra (2012), "Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies",Chem. Phys, 400, 154

    69. Debashree Chakraborty and A. Chandra (2012), "Voids and necks in liquid ammonia and their roles in diffusion of ions of varying size",J Comp. Chem.33, 843

    70. Arindam Bankura and A. Chandra (2012), "A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixtures",J Chem. Phys136,114509

    71. Bhabani S. Mallik and A. Chandra (2012), "Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study",J Chem. Sci.124, 215-221

    72. Debashree Chakraborty and A. Chandra (2012), "A first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid-vapor interface",Chem. Phys.392(1), 96-109

    73. Rini Gupta and A. Chandra (2012), "An ab initio molecular dynamics study of diffusion, orientational relaxation and hydrogen bond dynamics in acetone water mixture",J. Mol. Liq.165, 1-6


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      2011

    74. Debashree Chakraborty and A. Chandra (2011), "Hydrogen bonded structure and dynamics of liquid-vapor interface of water ammonia mixture: an ab initio molecular dynamics study",J. Chem. Phys. 135, 114510

    75. Arindam Bankura and A. Chandra (2011), "A first principle theoretical study of the hydration structure and dynamics of an excess proton in water cluster of varying size and temeprature",Chem. Phys.387, 92-102

    76. Debashree Chakraborty and A. Chandra (2011), "An analysis of voids and necks in supercritical water",J. Mol. Liq.163(1),1-6

    77. Bhabani S. Mallik and A. Chandra (2011), "An ab initio molecular dynamics study of supercritical aqueous ionic solutions: Hydrogen bonding, rotational dynamics and vibrational spectral diffusion",Chem. Phys.387(1), 48-55

    78. Rini Gupta and A. Chandra (2011), "Nonideality in diffusion of ionic and neutral solutes and hydrogen bond dynamics in dimethyl sulfoxide–chloroform mixtures of varying composition", J. Comp. Chem.32(12),2679-89

    79. Debashree Chakraborty and A. Chandra (2011), "Diffusion of ions in supercritical water: Dependence on ion size and solvent density and roles of voids and necks",J. Mol. Liq. 162(1),12-19

    80. Rini Gupta and A. Chandra (2011), "Structural, single-particle and pair dynamical properties of acetone–chloroform mixtures with dissolved solutes", Chem. Phys. 383, 41-49

    81. Subha Pratihar and A. Chandra (2011), "A first principles molecular dynamics study of excess electron and lithium atom solvation in water–ammonia mixed clusters: Structural, spectral, and dynamical behaviors of[(H2O)5NH3]− and Li(H2O)5NH3 at finite temperature", J. Chem. Phys. 134, 034302

    82. Rini Gupta and A. Chandra (2011), " Single particle and pair dynamical properties of acetone-methanol mixtures containing charged and neutral solutes: A molecular dynamics study", J. Theo. Comp. Chem.10(3),261-268

    83. Subha Pratihar and A. Chandra (2011), "A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: Structural, electronic, and dynamical properties", J. Chem. Phys. 134, 024519


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      2010

    84. Subha Pratihar and A. Chandra (2010), " Excess Electron and Lithium Atom Solvation in Water Clusters at Finite Temperature: An ab Initio Molecular Dynamics Study of the Structural, Spectral, and Dynamical Behavior of (H2O)6− and Li(H2O)6", J. Phys. Chem. A 114(44), 11869-11878

    85. M. E. Tuckerman, A. Chandra and D. Marx (2010), "A statistical mechanical theory of proton transport kinetics in hydrogen–bonded networks based on population correlation functions with applications to acids and bases", J. Chem. Phys 133, 124108-1–22

    86. D. Marx, A. Chandra and M. E. Tuckerman (2010), " Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton", Chemical Reviews 120, 2174-2216


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      2009

    87. S. Chowdhuri, D. Chakraborty and A. Chandra (2009), " Pressure effects on diffusion in liquid ammonia: A simulation study using a combination of isobaric-isothermal and microcanonical molecular dynamic", Ind. J. of Phys. 83, 91-100


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      2008

    88. Bhabani S. Mallik and A. Chandra (2008), ''Vibrational spectral diffusion in supercritical D2O from the first principles: An interplay between the dynamics of hydrogen bonds, dangling OD groups and inertial rotation", J. Phys. Chem A112, 13518

    89. Bhabani S. Mallik, A. Semparithi and A. Chandra (2008), ''A first principle theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solution: D2O in hydration shells of Cl- ions", J. Chem. Phys., 129, 194512

    90. S. Pratihar and A. Chandra (2008), ''Microscopic solvation of a lithium atom in water-ammonia mixed cluster: Solvent coordination and electron localization in presence of counterion", J. Chem. Phys.129, 024511

    91. Bhabani S. Mallik, A. Semparithi and A. Chandra (2008), ''Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles", J. Phys. Chem A 112, 5104

    92. Bhabani S. Mallik and A. Chandra (2008), ``An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water, J. Mol. Liq. 143, 31

    93. M. Rana and A. Chandra (2008), `` Water structure near single and multi-layer nanoscopic hydrophobic plates of varying separation and interaction potentials, Bull. Mat. Sci.31, 525

    94. R. Gupta and A. Chandra (2008), ``Single particle and pair dynamics in water-formic acid mixtures containing ionic and neutral solutes: Nonideality in dynamical properties", J. Chem Phys 129, 184506

    95. S. Paul and A. Chandra (2008), ``Structure and dynamics of water at liquid-vapour interfaces covered by surfactant monolayers of neutral stearic acid and charged stearate ions", J. Mol. Liq. 140, 33

    96. A. Nag, D. Chakraborty and A. Chandra (2008), ``Effects of ion concentration on the hydrogen bonded structure of water in the vicinity of ions in aqueous NaCl solutions" J. Chem. Sci. 120, 71


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      2007

    97. S. Paul and A. Chandra (2007), ``Structure, dynamics and the free energy of solute adsorption at liquid-vapor interfaces of simple dipolar systems: Molecular dynamics results for pure and mixed Stockmayer fluids", J. Phys. Chem. B 111, 12500

    98. A. Chandra, M. Tuckerman and D. Marx (2007), ``Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen--Bonded Networks via Population Correlation Functions", Phys. Rev. Lett. 99, 145901

    99. M. Rana and A. Chandra (2007), ``Filled and empty states of carbon nanotubes in water: Dependence on nanotube diameter, wall thickness and dispersion interactions", J. Chem. Sci. (special issue on Theoretical Chemistry Symposium-2006)119, 367.

    100. R. Gupta and A. Chandra (2007), "Nonideality in diffusion of ionic and hydrophobic solutes and pair dynamics in water-acetone mixtures of varying composition", J. Chem. Phys. 127, 024503.

    101. S. Pratihar and A. Chandra (2007), "Electron solvation in water-ammonia mixed clusters: Structure, energetics and the nature of localization states of the excess electron", J. Chem. Phys. 126, 234510.

    102. A. Bankura and A. Chandra (2007),``Protonic defects in large water clusters at finite temperature", Proc. Ind. Natl. Sci. Acad. 71A, 399

    103. A. Chandra and D.Marx (2007),"Creating Interfaces by Stretching the Solvents is Key to Metallic Ammonia Solutions", Angewandte Chemie Intl. Ed. 46, 3676.


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      2006

    104. S. Pratihar and A. Chandra (2006), "Quantum simulations of water cluster anions: Electron solvation and hydrogen bonds", IANCAS Bulletin on Computational methods in Chemistry, V(4), 262-266

    105. Bhabani S. Mallik and A. Chandra (2006), `` Hydrogen bond and residence dynamics of ion-water and water-water pairs in supercritical aqueous ionic solutions: Dependence on ion size and density", J. Chem. Phys. 125, 234502.

    106. S. Chowdhuri and A. Chandra (2006), "Dynamics of halide ion-water hydrogen bonds in aqueous solutions: Dependence on ion size and temperature", J. Phys. Chem. B 110, 9674-9680.

    107. M.E. Tuckerman, A. Chandra and D. Marx (2006), ``Structure and Dynamics of OH- (aq)", Acc. Chem. Res. 39, 151-158.

    108. S. Chowdhuri and A. Chandra (2006), ``Solute size effects on the solvation structure and diffusion of ions in liquid methanol under normal and cold conditions", J. Chem. Phys. 124, 084507.


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      2005

    109. S. Chowdhuri and A. Chandra (2005), ``Dynamics of ionic and hydrophobic solutes in water-methanol mixtures of varying composition", J. Chem. Phys. 123, 234501.

    110. S. Paul and A. Chandra (2005), ``Molecular dynamics study of the liquid-vapor interface of acetonitrile: Equilibrium and dynamical properties", J. Phys. Chem. B 109, 20558.

    111. S. Paul and A. Chandra (2005), ``Hydrogen bond properties and dynamics of liquid-vapor interfaces of aqueous methanol solutions", J. Chem. Theo. Comp. 1, 1221.

    112. S. Paul and A. Chandra (2005), ``Liquid-vapor interfacial properties of water-ammonia mixtures: Dependence on ammonia concentration", J. Chem. Phys. 123, 174712.

    113. S. Paul and A. Chandra (2005), ``Liquid-vapor interfaces of water-acetonitrile mixtures of varying composition", J. Chem. Phys. 123, 184706.

    114. A. Bankura and A. Chandra (2005), ``Hydration and translocation of an excess proton in water clusters: An ab initio molecular dynamics study", Pramana - J. Phys. 65, 763.


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      2004

    115. S. Paul, A. Chandra (2004), "Hydrogen bond dynamics at vapour-water and metal-water interfaces",  Chem. Phys. Lett, 386, 218-224.

    116. S. Paul, A. Chandra (2004),Binding of hydrogen bonding solutes at liquidbpournext term interfaces of molecular fluidspournext term interfaces of molecular fluids Chem. Phys. Lett, 400, 515-519.


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      2003

    117. Ming-Liang Tan, Justin T. Fischer, Amalendu Chandra, Bernard R. Brooks and Toshiko Ichiye (2003), "A temperature of maximum density in soft sticky dipole water'', Chem. Phys. Lett. 376, 646-652.

    118. A. D. Boese, A. Chandra, J.M.L. Martin and D. Marx (2003), ``From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia'', J. Chem. Phys. 119, 5965-5980.

    119. S. Chowdhuri and A. Chandra (2003), ``Pressure effects on the tracer diffusion and orientational relaxation of hydrogen bonding solutes in ambient and supercooled water'', Chem. Phys. Lett. 373, 79-86.

    120. S. Paul, A.Chandra (2003), `` Dynamics of water molecules at liquid vapour interfaces of aqueous ionic solutions: effects of ion concentration'', Chem. Phys. Lett. 373, 87-93.

    121. S. Chowdhuri and A. Chandra (2003), ``Hydration structure and diffusion of ions in supercooled water: Ion size effects'', J. Chem. Phys. 118, 9719-9725.

    122. S. Chowdhuri and A. Chandra (2003), ``Tracer diffusion of ionic and hydrophobic solutes in water -dimethyl sulfoxide mixtures: Effects of varying composition'', J. Chem. Phys. 119, 4360-4366.

    123. A. Chandra (2003), ``Structure and dynamics of hydrogen bonds in liquid water and aqueous solutions'', Proc. Indian Natn. Sci. Acad. 69, 49-59.

    124. A. Chandra (2003),``Dynamical Behavior of Anion-Water and Water-Water Hydrogen Bonds in Aqueous Electrolyte Solutions: A Molecular Dynamics Study'',J. Phys. Chem. B. 107(16) 3899-3906.

    125. S. Paul and A.Chandra,(2003),  "Liquid-vapor interfaces of simple elctrolyte solutions: Molecular dynamics results for ions in Stockmayer fluids" , J. Phys. Chem. B, 107, 12705.


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       2002

    126. A. Chandra and S. Chowdhuri (2002), ``Pressure Effects on the Dynamics and Hydrogen Bond Properties of Aqueous Electrolyte Solutions: Role of ion screening'', J. Phys. Chem. B, 106, 6779-83.

    127. S. Chowdhuri and A. Chandra (2002), ``Hydrogen bonds in aqueous electrolyte solutions: Statistics and dynamics based on both geometric and energetic criteria'', Phys. Rev. E 66, 041203-041207.


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      2001

    128. S. Chowdhuri and A. Chandra (2001), ``Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single particle, pair and collective dynamical properties of ions and water molecules'', J. Chem. Phys. 115, 3732-41.

    129. A. Chandra and S. Chowdhuri (2001), ``Effects of hydrogen bond environment on single particle and pair dynamics in liquid water'', Proc. Ind. Acad. Sci. (Chem. Sci.) 113, 591-601.

    130. S. Senapati and A. Chandra (2001), ``Dielectric constant of water confined in nanocavity'', J. Phys. Chem. B 105, 5106-09.

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      2000

    131. A. Chandra (2000), ``Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions'', Phys. Rev. Lett. 85, 768 (2000).

    132. A. Chandra (2000), ``Static dielectric constant of aqueous electrolyte solutions: Is there any dynamic contribution?'', J. Chem. Phys. 113, 903-05.

    133. S. Senapati and A. Chandra (2000), ``Surface charge induced modifications of the structure and dynamics of mixed dipolar liquids at solid-liquid interfaces: A molecular dynamics simulation study'', J. Chem. Phys. 113, 8817-24.

    134. S. Senapati and A. Chandra (2000), ``Dynamics of polarization relaxation in a dipolar mixture at solid-liquid interface'', J. Chem. Phys. 113, 377-384.

    135. S. Senapati and A. Chandra (2000), ``Structure of a mixed dipolar liquid near a metal surface: A combined approach of weighted density and perturbative approximations'', Phys. Rev E 62, 1017-24.

    136. A. Chandra and B. Bagchi (2000), ``Beyond the classical transport laws of electroschemistry: New microscopic approach to ionic conductance and viscosity'', J. Phys. Chem. B (FEATURE ARTICLE), 104, 9067-80.

    137. A. Chandra and B. Bagchi (2000), ``Ionic contribution to the viscosity of dilute electrolyte solutions: Towards a microscopic theory'', J. Chem. Phys. 113, 3226-32.

    138. S. Senapati and A. Chandra (2000), ``Interfacial structure of a mixed dipolar liquid in contact with a charged solid surface'', J. Chem. Phys. 112, 10467-75.

    139. S. Senapati and A. Chandra (2000), ``Interfacial structure of a solute-solvent mixture in contact with a semipermeable membrane'', Ind. J. Chem. 39A, 219-229.

    140. A. Chandra and B. Bagchi (2000), ``Frequency dependence of ionic conductivity of electrolyte solutions'', J. Chem. Phys. 112, 1876-86.

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      1999

    141. S. Senapati and A. Chandra (1999), ``Structural, dielectric and dynamical properties of simple dipolar liquids in spherical cavity: Molecular dynamics simulations'', J. Chem. Phys. 111, 1223.

    142. A. Chandra and T. Ichiye (1999), ``Dynamical properties of the soft sticky dipole model of water: Molecular dynamics simulations",J. Chem. Phys. 111, 2701-09.

    143. D. Das, S. Senapati and A. Chandra (1999), ``Structure of dipolar liquids near charged solid surfaces: A nonlinear theory based on a density functional approach and Monte Carlo simulations'', J. Chem. Phys. 110, 8129-38.

    144. A. Chandra (1999), ``A theoretical study of outersphere electron transfer reactions in electrolyte solutions'', J. Chem. Phys. 110, 1569-80.

    145. A. Chandra and B. Bagchi (1999), ``Ion conductance in electrolyte solutions'', J. Chem. Phys. 110, 10024-34.

    146. S. Senapati and A. Chandra (1999), ``Nonlinear theory of metal-solvent interface using density functional approach'', Phys. Rev. E, 59, 3140.

    147. S. Senapati and A. Chandra (1999), ``Structure and dynamics of mixed dipolar liquids near solid surfaces: A molecular dynamics simulation study'', Chem. Phys. 242, 353-366.

    148. A. Chandra, R. Biswas and B. Bagchi (1999), ``Molecular origin of Debye-Huckel-Onsager Limiting law of ion conductance and its extension to high concentrations: Mode coupling theory approach to electrolyte friction'', J. Am. Chem. Soc. 121, 4082-83.
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      1998

    149. A. Chandra, S. Senapati and D. Sudha (1998), ``Dynamics of polarization relaxation at solid-liquid interface'', J. Chem. Phys. 109, 10439-45.

    150. A. Chandra and S. Senapati (1998), ``Rotational dielectric friction and molecular relaxation at metal-solvent interfaces'', J. Mol. Liq. 77, 77-93.

    151. S. Senapati and A. Chandra (1998), ``Molecular relaxation in simple dipolar liquids confined between two solid surfaces'', Chem. Phys. 231, 65-80.

    152. S. Senapati and A. Chandra (1998), ``Computer simulations of dipolar liquids near charged solid surfaces: Electric field induced modifications of structure and dynamics of interfacial solvent'', J. Mol. Struc. (Theochem),455, 1-8.

    153. A. Chandra (1998), ``Solvent effects on outersphere electron transfer reactions in mixed dipolar liquids'', Chem. Phys. 238, 285 (1998).

    154. A. Chandra (1998), ``Effects of ion atmosphere relaxation on dipole isomerization reactions in electrolyte solutions'', J. Mol. Struc. (Theochem), 422, 49-55.

    155. A. Chandra (1998), ``Dynamics of electrical double layer formation'', J. Mol. Struc. (Theochem), 430, 105-111.

    156. A. Chandra, ``Molecular relaxation in electrolyte solutions", in Frontiers in Physical Chemistry, ed. T. Pradeep, Allied Publishers, New Delhi.
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      1997

    157. K. Mahajan and A. Chandra (1997), ``Dynamics of electrolyte solutions at finite wavevectors: Theoretical results for ions in a molecular solvent'', J. Chem. Phys.106, 2360-2371.

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      1996

    158. A. Chandra, D. Jana and S. Bhattacharjee (1996), ``A molecular theory of frequency and wavevector dependent dynamic response functions of electrolyte solutions", J. Chem. Phys. 104, 8662-8670.

    159. A. Chandra (1996), ``Electron transfer reactions in electrolyte solutions: Effects of ion atmosphere and solvent relaxation", Chem. Phys. Lett. 253, 456-462.

    160. A. Chandra (1996), ``Dynamics of ion atmosphere relaxation around a newly created dipolar solute", Chem. Phys. 208, 1-7.

    161. A. Chandra (1996), ``Electrolyte dynamical effects on adiabatic outersphere electron transfer reactions", J. Mol. Struc. (Theochem) 361, 123-134.
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      1995

    162. A. Chandra (1995) ``Dynamics of ion solvation in electrolyte solutions: Dependence on salt concentration", Chem. Phys. Lett. 244, 314-320.

    163. A. Chandra (1995), ``Dielectric relaxation of binary dipolar liquids", Chem. Phys.195, 93-105.

    164. A. Chandra (1995) ``Ion solvation dynamics in binary dipolar liquids: Theoretical and simulation results for mixtures of Stockmayer liquids", Chem. Phys. Lett. 235, 133-139.

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      1994

    165. A. Chandra and G.N. Patey (1994), ``Dielectric relaxation of electrolyte solutions: Molecular dynamics and theoretical results for ions in simple dipolar solvents", J. Chem. Phys. 100, 8385-91.

    166. A. Chandra and G.N. Patey (1994), ``Solvation dynamics in electrolyte solutions'', J. Chem. Phys. 100, 1552-58.

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      1993

    167. A. Chandra, D. Wei and G.N. Patey (1993), ``Microscopic theory of solvation dynamics in dipolar liquids'', J. Chem. Phys. 99, 4926-31.


    168. A. Chandra, D. Wei and G.N. Patey (1993), ``Dielectric relaxation of dipolar liquids'', J. Chem. Phys. 99, 2068-73.


    169. A. Chandra, D. Wei and G.N. Patey (1993), ``The frequency dependent conductivity of electrolyte solutions'', J. Chem. Phys. 99, 2083-94.


    170. A. Chandra, D. Wei and G.N. Patey (1993), ``Dielectric relaxation of electrolyte solutions: Is there really a kinetic dielectric decrement?'', J. Chem. Phys. 98, 4959-66.


    171. B. Bagchi and A. Chandra (1993), ``Molecular theory of underdamped dielectric relaxation: understanding collective effects in dipolar liquids'', Chem. Phys. 173, 133-141.
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      1992

    172. B. Bagchi and A. Chandra (1992), ``Ultrafast solvation Dynamics: Molecular explanation of computer simulation results in a simple dipolar solvents'', J. Chem. Phys. 97, 5126-31.


    173. A. Chandra and B. Bagchi (1992), ``Microscopic study of inertial and viscoelastic effects in dipolar solvation dynamics'', J. Chem. Phys. 99, 553-562.


    174. A. Chandra and B. Bagchi (1992), ``Dynamics of solvation of an ion in a dense dipolar liquid", Proc. Ind. Acad. Sci. (Chem. Sci.) 104, 675.

    175. A. Chandra and B. Bagchi (1992), ``Molecular interpretation of the linear relationship between the entropy and the enthalpy of activation of charge transfer reactions in polar liquids'', Proc. Ind. Acad. Sci. (Chem. Sci.) 104, 399.
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      1991

    176. A. Chandra and B. Bagchi (1991), ``Relaxation dominated by inertia: Solvation dynamics of a small ion in a dipolar solvent'', Proc. Ind. Acad. Sci. (Chem. Sci.) 103, 77.

    177. A. Chandra and B. Bagchi (1991), ``Effects of solvent viscoelasticity in the solvation dynamics of an ion in a dense dipolar liquid'', Chem. Phys. 156, 323-38.

    178. B. Bagchi, A. Chandra and S.A. Rice (1990), `` An interpretation of the bifurcation of orientational relaxation processes in a supercooled liquid '', J. Chem. Phys. 93, 8991-9001.


    179. A. Chandra and B. Bagchi (1991), ``Molecular theory of solvation and solvation dynamics in a binary dipolar liquid'', J. Chem. Phys. 94, 8367-77.


    180. B. Bagchi and A. Chandra (1991), ``Dielectric relaxation in dipolar liquids'', Int. J. Mod. Phys.B, 5, 461-80.

    181. B. Bagchi and A. Chandra (1991), ``Collective orientational relaxation in dense dipolar liquids'', Adv. Chem. Phys. 80, 1-126.

    182. A. Chandra and B. Bagchi (1991), ``Molecular theory of dielectric relaxation in a dense binary dipolar liquid'', J. Phys. Chem.95, 2529-35.

    183. A. Chandra and B. Bagchi (1991), ``Inertial effects in solvation dynamics'', J. Chem. Phys. 94, 3177-82.


    184. A. Chandra and B. Bagchi (1991), ``Microscopic free energy functional for polarization fluctuations: generalization of Marcus-Felderhof expression'', J. Chem. Phys. 94, 2258-61.

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      1990

    185. A. Chandra and B. Bagchi (1990), ``Collective orientational relaxation in a dense liquid of ellipsoidal molecules'', Physica A, 169, 246-62.

    186. B. Bagchi and A. Chandra (1990), ``Macro-micro relations in dipolar orientational relaxation: An exactly solvable model of dielectric relaxation'', J. Chem. Phys. 93, 1955-58.


    187. B. Bagchi, A. Chandra and G.R. Fleming (1990), ``Solvation and barrierless electron transfer: How different are the dynamics?", Ultrafast Phenomena VII, Edited: C.B. Harris et al., 408-10.

    188. B. Bagchi, A. Chandra and G.R. Fleming (1990), ``Dynamic solvent effects in adiabatic electron transfer reactions: Role of translational modes'', J. Phys. Chem. 94, 5197-5200.

    189. A. Chandra and B. Bagchi (1990), ``Collective excitations in dipolar liquids: How important are the dipolarons?'', J. Chem. Phys. 92, 6833-39.


    190. B. Bagchi and A. Chandra (1990), ``Dielectric relaxation in dipolar liquids: Route to Debye behavior via translational diffusion'', Phys. Rev. Lett. 64, 455-58.

    191. A. Chandra and B. Bagchi (1990), ``Relationship between microscopic and macroscopic orientational relaxation times in polar liquids'', J. Phys.Chem. 94, 3152-56.

    192. A. Chandra and B. Bagchi (1990), ``Relationship between energy gap time correlation function and fluorescence Stokes shift correlation functions in solvation dynamics'', Chem. Phys. Lett. 165, 93-99.

    193. A. Chandra and B. Bagchi (1990), ``Effects of molecular sizes on dynamics of solvation of a dipole'', J. Phys. Chem. 94, 1874-76.

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      1989

    194. G.V. Vijaydamodar, A. Chandra and B. Bagchi (1989), ``Effects of translational diffusion on dielectric friction in a dipolar liquid", Chem. Phys. Lett., 161, 413-19.

    195. A. Chandra and B. Bagchi (1989), ``Force constants of solvent polarization fluctuations: Softening at intermediate wavevectors'', J. Chem. Phys., 91, 7181-86.

    196. A. Chandra and B. Bagchi (1989), ``A molecular theory of collective orientational relaxation in pure and binary dipolar liquids'', J. Chem. Phys. 91, 1829-42.

    197. A. Chandra and B. Bagchi (1989), ``Exotic dielectric behavior of dipolar liquids'', J. Chem. Phys. 91, 3056-60.

    198. A. Chandra and B. Bagchi (1989), ``Microscopic expressions for frequency and wavevector dependent dielectric constant of a dipolar liquid'', J. Chem. Phys. 90, 1832-40.

    199. A. Chandra and B. Bagchi (1989), ``Molecular theory of solvation and solvation dynamics of a classical ion in a dipolar liquid'',.J.Phys. Chem. 93, 6996-7003.

    200. A. Chandra and B. Bagchi (1989), Breakdown of Onsager's conjecture on distance dependent polarization relaxation in solvation dynamics'', J. Chem. Phys. 91, 2594-98.

    201. B. Bagchi and A. Chandra (1989), ``Polarization relaxation, dielectric dispersion and solvation dynamics in dense dipolar liquid'', J. Chem. Phys. 90, 7338-45.

    202. A. Chandra and B. Bagchi (1989), ``Microscopic expressions for time dependent solvation energy of ions and dipoles in dense dipolar liquids'', Proc. Ind. Acad. Sci. (Chem. Sci.) 101, 83-88.

    203. B. Bagchi and A. Chandra (1989), ``Solvation of an ion and of a dipole in a dipolar liquid: How different are the dynamics?'', Chem. Phys. Lett. 155, 533-39.

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      1988

    204. B. Bagchi and A. Chandra (1988), ``Dynamics of polar solvation: Route to single exponential relaxation via translational diffusion'',Proc.Ind. Acad. Sci. (Chem. Sci), 100, 353-57.

    205. A. Chandra and B. Bagchi (1988), ``Role of translational diffusion in the polarization relaxation in dense dipolar liquids'', Chem. Phys. Lett.151, 47-53.
 

 

 

 

 

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