-
R. Malik, Abhilash Chandra, B. Das and A. Chandra (2023), "Theoretical Study of the Two
Dimensional Vibrational Sum Frequency Generation Spectroscopy of Air-Water Interface at
Varying Temperature and its Connections to the Interfacial Structure and Dynamics",
J. Phys. Chem. B
DOI: https://doi.org/10.1021/acs.jpcb.3c03205
-
Abhilash Chandra, A. Kayal, B. Das and A. Chandra (2023), "Dynamical Crossover of Interfacial
Water upon Melting of a Lipid Bilayer: Influence of Different Parts of the Headgroups",
J. Phys. Chem. B
DOI: https://doi.org/10.1021/acs.jpcb.3c04792
-
D. Sharma and A. Chandra (2023), "Terahertz Spectroscopy of Aqueous Solutions of Sodium
Halides (NaX): Self- and Cross-Correlation Contributions of Ions and Hydration Shell Water
for X− = F−, Cl−, Br−, and I−",
J. Phys. Chem. B
127, 9323-9335
-
S. Rastogi and A. Chandra (2023), "Free Energy Landscapes of the Tautomeric Interconversion of
Pyridoxal 5′-Phosphate Aldimines at the Active Site of Ornithine Decarboxylase in Aqueous Media",
J. Phys. Chem. B
127, 8139-8149
-
R. Malik and A. Chandra (2023), "Counteracting Effects of Trimethylamine N-Oxide against
Urea in Aqueous Solutions: Insights from Theoretical Two Dimensional Infrared Spectroscopy",
J. Phys. Chem. B
127, 7372-7383
-
D. Sharma, B. Das and A. Chandra (2023), "Terahertz Spectrum of Water at Varying Temperatures from
260 to 340 K: Contributions from Permanent and Induced Dipole Correlations at Different Length Scales",
J. Phys. Chem. B
127, 6714-6725
-
P. K. Pandey and A. Chandra (2023), "Mechanism, Kinetics, and Potential of Mean Force of Evaporation of
Water from Aqueous Sodium Chloride Solutions of Varying Concentrations",
J. Phys. Chem. B
127, 4602-4612
-
R. Malik, B. Das and A. Chandra (2023), "Theoretical Two Dimensional Infrared Spectroscopy of
Aqueous Solutions of Tert-Butyl Alcohol: Variation of the Dynamics of Spectral Diffusion along
the Percolation Transition",
J. Phys. Chem. B
127, 4099-4111
-
B. Panthi, S. Dutta and A. Chandra (2023), "All-Atom Simulations of the Trimeric Spike Protein
of SARS-CoV-2 in Aqueous Medium: Nature of Interactions, Conformational Stability and Free
Energy Diagrams for Conformational Transition of the Protein",
J. Comput. Chem.
30, 1560-1577
-
S. Dutta and A. Chandra (2023), "A Multiple Proton Transfer Mechanism for the Charging
Step of Aminoacylation Reaction at the Active Site of Aspartyl tRNA Synthetase",
J. Chem. Inf. Model.
63, 1819-1832
-
R. Malik, Abhilash Chandra, B. Das and A. Chandra (2023), "Temperature Dependence of Non-Condon
Effects in Two-dimensional Vibrational Spectroscopy of Water",
J. Phys. Chem. B
127, 2488-2498
2022
- B. Das and A. Chandra (2022), "Vibrational Sum Frequency Generation Spectra of Water-Vapor Interfaces Covered by Alcohols: Effects of Surface Coverage and Coupling between Oscillators", ChemPhysChem 24, e202200604
- S. Dutta and A. Chandra (2022), "Free Energy Landscape of the Adenylation Reaction of the Aminoacylation Process at the Active Site of Aspartyl tRNA Synthetase", J. Phys. Chem. B 126, 5821-5831
- S. Dutta, B. Panthi and A. Chandra (2022), "All-Atom Simulations of Human ACE2-Spike Protein RBD Complexes for SARS-CoV‑2 and Some of its Variants: Nature of Interactions and Free Energy Diagrams for Dissociation of the Protein Complexes", J. Phys. Chem. B 126, 5375-5389
- B. Das and A. Chandra (2022), ``Effects of Stearyl Alcohol Monolayer on the Structure, Dynamics and Vibrational Sum Frequency Generation Spectroscopy of Interfacial Water", Phys. Chem. Chem. Phys. 24 , 7374-7386
- B. Das and A. Chandra (2022), ``Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy", J. Phys. Chem. B 126, 528-544
2021
- K. Soniya and A. Chandra (2021), ``Free Energy Landscape and Proton Transfer Pathways of the Transimination Reaction at the Active site of Serine Hydroxymethyltransferase Enzyme in Aqueous Medium", J. Phys. Chem. B 125, 11848-11856
- N. Sorout and A. Chandra (2021), "Interactions of the A-beta(1-42) Peptide with Boron Nitride Nanoparticles of Varying Curvature in an Aqueous Medium: Different Pathways to Inhibit beta-Sheet Formation", J. Phys. Chem. B 125, 11159-11178
2020
- 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. 41, 2684-2694
- 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
- 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
- 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
- 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
- D. Ojha and A. Chandra (2020), “Two-Dimensional Infrared Spectroscopy of Aqueous Solutions from First Principles Simulations”, Chem. Phys. Lett. 751, 137493
- 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
- 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
- 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
- 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
- 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
- D. Ojha and A. Chandra (2019), "Vibrational Echo Spectroscopy of Aqueous Sodium Bromide Solutions from First Principles Simulations", J. Comput. Chem. , 40, 2086-2095
- 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
- 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
- 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
- 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- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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- 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
- 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
- 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
- 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
- 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
- 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- 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- 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
- 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
- D. Ojha and A. Chandra (2015), "Ultrafast Vibrational Echo Spectroscopy of Liquid Water from First Principles Simulations", J. Phys. Chem. B, 119, 11215-11228
- A. Chandra, R. Biswas and G.R. Fleming (2015), "Tribute to Biman Bagchi", J. Phys. Chem. B, 119, 10809–10812
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- A. Chandra (2015), "Seeing Molecules in Motion in Aqueous Solutions", Proc. Natl. Acad. Sci. India, 85, 527-530
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2014- 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
- 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
- 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
- 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
- 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
- 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
- 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- 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
- 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
- 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
- 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
- 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
- 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 .
- 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
- 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- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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- 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
- 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
- Debashree Chakraborty and A. Chandra (2011), "An analysis of voids and necks in supercritical water",J. Mol. Liq.163(1),1-6
- 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
- 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
- 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
- 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
- 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
- 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
- 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- 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
- 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
- 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- 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- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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- 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
- 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
- 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.
- 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.
- 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.
- A. Bankura and A. Chandra (2007),``Protonic defects in large water clusters at finite temperature", Proc. Ind. Natl. Sci. Acad. 71A, 399
- 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- 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
- 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.
- 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.
- M.E. Tuckerman, A. Chandra and D. Marx (2006), ``Structure and Dynamics of OH- (aq)", Acc. Chem. Res. 39, 151-158.
- 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- S. Chowdhuri and A. Chandra (2005), ``Dynamics of ionic and hydrophobic solutes in water-methanol mixtures of varying composition", J. Chem. Phys. 123, 234501.
- 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.
- 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.
- S. Paul and A. Chandra (2005), ``Liquid-vapor interfacial properties of water-ammonia mixtures: Dependence on ammonia concentration", J. Chem. Phys. 123, 174712.
- S. Paul and A. Chandra (2005), ``Liquid-vapor interfaces of water-acetonitrile mixtures of varying composition", J. Chem. Phys. 123, 184706.
- 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- S. Paul, A. Chandra (2004), "Hydrogen bond dynamics at vapour-water and metal-water interfaces", Chem. Phys. Lett, 386, 218-224.
- 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- 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.
- 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.
- 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.
- 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.
- S. Chowdhuri and A. Chandra (2003), ``Hydration structure and diffusion of ions in supercooled water: Ion size effects'', J. Chem. Phys. 118, 9719-9725.
- 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.
- A. Chandra (2003), ``Structure and dynamics of hydrogen bonds in liquid water and aqueous solutions'', Proc. Indian Natn. Sci. Acad. 69, 49-59.
- 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.
- 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- 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.
- 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- 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.
- 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.
- 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- A. Chandra (2000), ``Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions'', Phys. Rev. Lett. 85, 768 (2000).
- A. Chandra (2000), ``Static dielectric constant of aqueous electrolyte solutions: Is there any dynamic contribution?'', J. Chem. Phys. 113, 903-05.
- 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.
- S. Senapati and A. Chandra (2000), ``Dynamics of polarization relaxation in a dipolar mixture at solid-liquid interface'', J. Chem. Phys. 113, 377-384.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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- 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.
- 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.
- 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.
- A. Chandra (1999), ``A theoretical study of outersphere electron transfer reactions in electrolyte solutions'', J. Chem. Phys. 110, 1569-80.
- A. Chandra and B. Bagchi (1999), ``Ion conductance in electrolyte solutions'', J. Chem. Phys. 110, 10024-34.
- S. Senapati and A. Chandra (1999), ``Nonlinear theory of metal-solvent interface using density functional approach'', Phys. Rev. E, 59, 3140.
- 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.
- 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- A. Chandra, S. Senapati and D. Sudha (1998), ``Dynamics of polarization relaxation at solid-liquid interface'', J. Chem. Phys. 109, 10439-45.
- A. Chandra and S. Senapati (1998), ``Rotational dielectric friction and molecular relaxation at metal-solvent interfaces'', J. Mol. Liq. 77, 77-93.
- S. Senapati and A. Chandra (1998), ``Molecular relaxation in simple dipolar liquids confined between two solid surfaces'', Chem. Phys. 231, 65-80.
- 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.
- A. Chandra (1998), ``Solvent effects on outersphere electron transfer reactions in mixed dipolar liquids'', Chem. Phys. 238, 285 (1998).
- A. Chandra (1998), ``Effects of ion atmosphere relaxation on dipole isomerization reactions in electrolyte solutions'', J. Mol. Struc. (Theochem), 422, 49-55.
- A. Chandra (1998), ``Dynamics of electrical double layer formation'', J. Mol. Struc. (Theochem), 430, 105-111.
- A. Chandra, ``Molecular relaxation in electrolyte solutions", in Frontiers in Physical Chemistry, ed. T. Pradeep, Allied Publishers, New Delhi.
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1997- 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- 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.
- A. Chandra (1996), ``Electron transfer reactions in electrolyte solutions: Effects of ion atmosphere and solvent relaxation", Chem. Phys. Lett. 253, 456-462.
- A. Chandra (1996), ``Dynamics of ion atmosphere relaxation around a newly created dipolar solute", Chem. Phys. 208, 1-7.
- A. Chandra (1996), ``Electrolyte dynamical effects on adiabatic outersphere electron transfer reactions", J. Mol. Struc. (Theochem) 361, 123-134.
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1995- A. Chandra (1995) ``Dynamics of ion solvation in electrolyte solutions: Dependence on salt concentration", Chem. Phys. Lett. 244, 314-320.
- A. Chandra (1995), ``Dielectric relaxation of binary dipolar liquids", Chem. Phys.195, 93-105.
- 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- 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.
- A. Chandra and G.N. Patey (1994), ``Solvation dynamics in electrolyte solutions'', J. Chem. Phys. 100, 1552-58.
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1993- A. Chandra, D. Wei and G.N. Patey (1993), ``Microscopic theory of solvation dynamics in dipolar liquids'', J. Chem. Phys. 99, 4926-31.
- A. Chandra, D. Wei and G.N. Patey (1993), ``Dielectric relaxation of dipolar liquids'', J. Chem. Phys. 99, 2068-73.
- A. Chandra, D. Wei and G.N. Patey (1993), ``The frequency dependent conductivity of electrolyte solutions'', J. Chem. Phys. 99, 2083-94.
- 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.
- 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- 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.
- A. Chandra and B. Bagchi (1992), ``Microscopic study of inertial and viscoelastic effects in dipolar solvation dynamics'', J. Chem. Phys. 99, 553-562.
- 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.
- 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- 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.
- 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.
- 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.
- A. Chandra and B. Bagchi (1991), ``Molecular theory of solvation and solvation dynamics in a binary dipolar liquid'', J. Chem. Phys. 94, 8367-77.
- B. Bagchi and A. Chandra (1991), ``Dielectric relaxation in dipolar liquids'', Int. J. Mod. Phys.B, 5, 461-80.
- B. Bagchi and A. Chandra (1991), ``Collective orientational relaxation in dense dipolar liquids'', Adv. Chem. Phys. 80, 1-126.
- A. Chandra and B. Bagchi (1991), ``Molecular theory of dielectric relaxation in a dense binary dipolar liquid'', J. Phys. Chem.95, 2529-35.
- A. Chandra and B. Bagchi (1991), ``Inertial effects in solvation dynamics'', J. Chem. Phys. 94, 3177-82.
- 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- A. Chandra and B. Bagchi (1990), ``Collective orientational relaxation in a dense liquid of ellipsoidal molecules'', Physica A, 169, 246-62.
- 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.
- 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.
- 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.
- A. Chandra and B. Bagchi (1990), ``Collective excitations in dipolar liquids: How important are the dipolarons?'', J. Chem. Phys. 92, 6833-39.
- B. Bagchi and A. Chandra (1990), ``Dielectric relaxation in dipolar liquids: Route to Debye behavior via translational diffusion'', Phys. Rev. Lett. 64, 455-58.
- A. Chandra and B. Bagchi (1990), ``Relationship between microscopic and macroscopic orientational relaxation times in polar liquids'', J. Phys.Chem. 94, 3152-56.
- 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.
- 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- 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.
- A. Chandra and B. Bagchi (1989), ``Force constants of solvent polarization fluctuations: Softening at intermediate wavevectors'', J. Chem. Phys., 91, 7181-86.
- 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.
- A. Chandra and B. Bagchi (1989), ``Exotic dielectric behavior of dipolar liquids'', J. Chem. Phys. 91, 3056-60.
- 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.
- 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.
- 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.
- B. Bagchi and A. Chandra (1989), ``Polarization relaxation, dielectric dispersion and solvation dynamics in dense dipolar liquid'', J. Chem. Phys. 90, 7338-45.
- 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.
- 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- 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.
- A. Chandra and B. Bagchi (1988), ``Role of translational diffusion in the polarization relaxation in dense dipolar liquids'', Chem. Phys. Lett.151, 47-53.
- B. Das and A. Chandra (2022), "Vibrational Sum Frequency Generation Spectra of Water-Vapor Interfaces Covered by Alcohols: Effects of Surface Coverage and Coupling between Oscillators", ChemPhysChem 24, e202200604
[ Updated on December 10, 2023 ]
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