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Amalendu Chandra
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Journal Articles

Behavior of water at lipid/water interfaces upon phase transition of the lipid bilayer: Insights from 1D- and 2D-vibrational sum frequency generation spectral calculations from molecular dynamics simulations

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Abhilash Chandra, Ravi Malik, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054702 (2025)
https://doi.org/10.1063/5.0247533
Published: February 2025
View articletitled, Behavior of water at lipid/water interfaces upon phase transition of the lipid bilayer: Insights from 1D- and 2D-vibrational sum frequency generation spectral calculations from molecular dynamics simulations
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Journal Articles

Theoretical study of the structure and vibrational sum frequency generation spectroscopy of liquid–vapor interface of aqueous acetic acid

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Anjali Negi, Ravi Malik, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054701 (2025)
https://doi.org/10.1063/5.0249942
Published: February 2025
View articletitled, Theoretical study of the structure and vibrational sum frequency generation spectroscopy of liquid–vapor interface of aqueous acetic acid
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Journal Articles

An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the solute

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Ashu Choudhary, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 044508 (2019)
https://doi.org/10.1063/1.5094570
Published: July 2019
View articletitled, An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the solute
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Includes: Supplementary data
Journal Articles

On the issue of closed versus open forms of gamma-aminobutyric acid (GABA) in water: Ab initio molecular dynamics and metadynamics studies

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Bikramjit Sharma, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 194503 (2018)
https://doi.org/10.1063/1.5021702
Published: May 2018
View articletitled, On the issue of closed versus open forms of gamma-aminobutyric acid (GABA) in water: Ab initio molecular dynamics and metadynamics studies
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Journal Articles

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

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Jyoti Roy Choudhuri, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 024702 (2018)
https://doi.org/10.1063/1.5005951
Published: January 2018
View articletitled, 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
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Journal Articles

Preferential solvation, ion pairing, and dynamics of concentrated aqueous solutions of divalent metal nitrate salts

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Sushma Yadav, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 244503 (2017)
https://doi.org/10.1063/1.4996273
Published: December 2017
View articletitled, Preferential solvation, ion pairing, and dynamics of concentrated aqueous solutions of divalent metal nitrate salts
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Includes: Supplementary data
Journal Articles

Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study

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Abhijit Kayal, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 164704 (2017)
https://doi.org/10.1063/1.4991594
Published: October 2017
View articletitled, Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study
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Includes: Supplementary data
Journal Articles

Wetting and dewetting of narrow hydrophobic channels by orthogonal electric fields: Structure, free energy, and dynamics for different water models

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Abhijit Kayal, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 224708 (2015)
https://doi.org/10.1063/1.4936939
Published: December 2015
View articletitled, Wetting and dewetting of narrow hydrophobic channels by orthogonal electric fields: Structure, free energy, and dynamics for different water models
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Includes: Supplementary data
Journal Articles

Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions

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Anwesa Karmakar, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 164505 (2015)
https://doi.org/10.1063/1.4918579
Published: April 2015
View articletitled, Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions
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Includes: Supplementary data
Journal Articles

Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

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Arindam Bankura, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 044701 (2015)
https://doi.org/10.1063/1.4905495
Published: January 2015
View articletitled, Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations
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Includes: Supplementary data
Journal Articles

Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions

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Malay Kumar Rana, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 034704 (2015)
https://doi.org/10.1063/1.4905010
Published: January 2015
View articletitled, Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions
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Journal Articles

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

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Jyoti Roy Choudhuri, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 194705 (2014)
https://doi.org/10.1063/1.4901118
Published: November 2014
View articletitled, 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
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Journal Articles

Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study

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Jyoti Roy Choudhuri, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 134703 (2014)
https://doi.org/10.1063/1.4896233
Published: October 2014
View articletitled, Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study
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Journal Articles

Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation

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Vivek Kumar Yadav, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 224501 (2013)
https://doi.org/10.1063/1.4808034
Published: June 2013
View articletitled, Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation
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Journal Articles

Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet

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Malay Kumar Rana, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 204702 (2013)
https://doi.org/10.1063/1.4804300
Published: May 2013
View articletitled, Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
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Journal Articles

Solvation of fullerene and fulleride ion in liquid ammonia: Structure and dynamics of the solvation shells

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Malay Kumar Rana, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 134501 (2012)
https://doi.org/10.1063/1.4754852
Published: October 2012
View articletitled, Solvation of fullerene and fulleride ion in liquid ammonia: Structure and dynamics of the solvation shells
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Journal Articles

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

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Arindam Bankura, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 114509 (2012)
https://doi.org/10.1063/1.3691602
Published: March 2012
View articletitled, 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
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Journal Articles

Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study

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Debashree Chakraborty, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 114510 (2011)
https://doi.org/10.1063/1.3637499
Published: September 2011
View articletitled, Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study
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Journal Articles

A first principles molecular dynamics study of excess electron and lithium atom solvation in water–ammonia mixed clusters: Structural, spectral, and dynamical behaviors of [(H $_2$ 2 O) $_5$ 5 NH $_3]^-$ 3 ] − and Li(H $_2$ 2 O) $_5$ 5 NH $_3$ 3 at finite temperature

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Subha Pratihar, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 034302 (2011)
https://doi.org/10.1063/1.3511701
Published: January 2011
View articletitled, A first principles molecular dynamics study of excess electron and lithium atom solvation in water–ammonia mixed clusters: Structural, spectral, and dynamical behaviors of [(H $_2$ 2 O) $_5$ 5 NH $_3]^-$ 3 ] − and Li(H $_2$ 2 O) $_5$ 5 NH $_3$ 3 at finite temperature
Open the PDF for A first principles molecular dynamics study of excess electron and lithium atom solvation in water–ammonia mixed clusters: Structural, spectral, and dynamical behaviors of [(H $_2$ 2 O) $_5$ 5 NH $_3]^-$ 3 ] − and Li(H $_2$ 2 O) $_5$ 5 NH $_3$ 3 at finite temperature in another window
Journal Articles

A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: Structural, electronic, and dynamical properties

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Subha Pratihar, Amalendu Chandra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 024519 (2011)
https://doi.org/10.1063/1.3511702
Published: January 2011
View articletitled, A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: Structural, electronic, and dynamical properties
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