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- Importance of computational tools in studying
DES
Deepak
Kumar Panda
and B.L.
Bhargava
in
Deep
Eutectic
Solvents,
69-84 (2025)
- Ab initio molecular dynamics studies of
stacked
adenine-thymine
and
guanine-cytosine
nucleic acid
base pairs in
aqueous
solution
Subhadip Banerjee and
B.L. Bhargava
Journal of Computational
Biophysics and
Chemistry 24 (2), 225 - 238 (2025)
- On hydrogen bonding in two
carboxyl-functionalised
imidazolium
based ionic
liquids
Adittya
Pal and B.L.
Bhargava
Molecular Physics 122 (12) e2297819
(2024)
https://doi.org/10.1080/00268976.2023.2297819
- Effect of electronegative atoms on π - π stacking and hydrogen bonding
behavior in
simple
aromatic
molecules - An
ab initio
study
Subhadip Banerjee and
B.L. Bhargava
Journal of Molecular Graphics and
Modelling
127,
108693 (2024)
- Molecular dynamics investigation of the
interaction
between
volatile
organic
compounds and
deep eutectic
solvents
Deepak Kumar Panda and B.L. Bhargava
Molecular
Simulation
50
(1), 9 - 19
(2024)
- Computational
insights into
the effect of
alkyl chain
length in
tetraalkylammonium-based
deep eutectic
solvents
Chandan Prasad
Sahoo, Deepak
Kumar Panda
and B.L.
Bhargava
Journal of Molecular Graphics and Modelling 128, 108717 (2024)
- Molecular dynamics studies of mixtures of a
deep eutectic
solvent and
cosolvents
Deepak Kumar Panda and
B.L. Bhargava
Journal of Computational
Biophysics and
Chemistry
22
(6), 711 - 723
(2023)
- Interaction of the tau fibrils with the
neuronal
membrane
Unmesh
D. Chowdhury,
Arnav Paul and
B.L. Bhargava
Biophysical
Chemistry,
289,
107024 (2023)
- Understanding the screening effect of aqueous
DES on the
IDPs: A
molecular
dynamics
simulation
study using
amyloid beta
42 monomer
Unmesh
D. Chowdhury,
Insha Malayil
and B.L.
Bhargava
Journal of Molecular Graphics and Modelling 119, 108398 (2023)
- The effect of lipid composition on the
dynamics of
tau fibrils
Unmesh D. Chowdhury,
Arnav Paul and
B.L. Bhargava
Proteins
90:12,
2103-1115
(2022)
https://doi.org/10.1002/prot.26401
- Effect of hydration on intermolecular
interactions
in
tetrabutylammonium
chloride based
deep eutectic
solvents
Deepak Kumar Panda and
B.L. Bhargava
Journal
of Molecular
Liquids,
363,
119959 (2022)
- Understanding the conformational changes in
the influenza
B M2 ion
channel at
various
protonation
states
Unmesh D. Chowdhury and
B.L. Bhargava
Biophysical
Chemistry
289,
106859 (2022)
- Molecular dynamics investigation of non-ionic
deep eutectic
solvents
Deepak Kumar Panda and
B.L. Bhargava
Journal of Molecular Graphics and
Modelling
113,
108152 (2022)
- The effect of external salts on the
aggregation of
the
multiheaded
surfactants:
All-atom
molecular
dynamics
studies
Sandeep
Dash^, Unmesh
D. Chowdhury^
and B.L.
Bhargava (^
Equal
Contribution)
Journal
of Molecular
Graphics and
Modelling
111,
108110 (2022)
- Helix-coil transition and conformational
deformity in
Abeta42 -
monomer: a
case study
using Zn2+
cation
Unmesh
D. Chowdhury
and B.L.
Bhargava
Journal
of
Biomolecular
Structure and
Dynamics
40:19,
8949-8960
(2022)
https://doi.org/10.1080/07391102.2021.1927190
- Intermolecular interactions in
tetrabutylammonium
chloride based
deep eutectic
solvents:
Classical
molecular
dynamics
studies
Deepak
Kumar Panda
and B.L.
Bhargava
Journal
of Molecular
Liquids,
335,
116139 (2021)
- Molecular dynamics simulations of ionic
liquids
B.L.
Bhargava
Theoretical and Computational Approaches to Predicting
Ionic Liquid
Properties,
Elsevier,
87 -104 (2020)
- Exploring the candidates for a new protein
folding --
cross-α amyloid -- in
available
protein
databases.
Mitradip
Das and B.L.
Bhargava
Physical
Chemistry
Chemical
Physics
22,
23725-23734
(2020)
- Aqueous solutions of hydroxyl-functionalized
ionic liquids:
Molecular
dynamics
studies.
Amol
Chandrakar and
B.L. Bhargava
Journal
of Molecular
Graphics and
Modelling 101, 107721 (2020)
- Computational studies of fibrillation induced
selective
cytotoxicity
of cross-α amyloid - Phenol soluble
modulin α3
Mitradip
Das, Sandeep
Dash and B.L.
Bhargava
Chemical
Physics 535, 110777 (2020)
- Self assembly of cations in aqueous solutions
of multiheaded
cationic
surfactants:
All atom
molecular
dynamics
simulation
studies.
Anirban
Sharma and
B.L. Bhargava
Journal
of Physical
Chemistry B
122
10943-10952
(2018)
- Solvation of Methyl Lactate in Water : Molecular
Dynamics
Studies.
Sourav
Palchowdhury
and B.L.
Bhargava
Journal of Physical Chemistry B 122,
2113-2120
(2018)
- Insights
into the
structure and
dynamics at
the hexadecane
droplet-water
interface in
the presence
of 1-alkanols
as
emulsifiers:
Molecular
dynamics
studies.
Sourav Palchowdhury and
B.L. Bhargava
Journal of Molecular Liquids 234,
249-259
(2017)
- Glycine
molecules in ionic liquid
based reverse micelles:
Investigation of structure
and dynamics using
molecular dynamics
simulations.
Sourav Palchowdhury and
B.L. Bhargava
Journal of Molecular Liquids 230,
384-394
(2017)
- Surface
Structure and Dynamics
of Ions at the Liquid
- Vapor Interface of
Binary Ionic Liquid
Mixtures: Molecular
Dynamics Studies.
Sourav
Palchowdhury and
B.L. Bhargava
Journal
of Physical
Chemistry C 120,
5430-5441 (2016)
- Self-Assembly
of Cations in Aqueous Solutions of
Hydroxyl-Functionalized Ionic
Liquids: Molecular Dynamics Studies.
Sourav
Palchowdhury and B.L. Bhargava
Journal of
Physical Chemistry B
119,
11815-11824 (2015)
- Segregation
of Ions at the Interface: Molecular
Dynamics Studies of Bulk and Liquid
- Vapor Interface Structure of
Equimolar Binary Mixtures of Ionic
Liquids
Sourav
Palchowdhury and B.L. Bhargava
Physical
Chemistry Chemical Physics 17,
19919-19928 (2015)
- Effect
of Spacer Chain Length on the
Liquid Structure of Aqueous
Dicationic Ionic Liquid Solutions:
Molecular Dynamics Studies
Sourav
Palchowdhury and B.L. Bhargava
Physical
Chemistry Chemical Physics
17,
11627-11637 (2015)
- Ionic
Liquids at Nonane - Water
Interfaces: Molecular Dynamics
Studies
Sourav
Palchowdhury and B.L. Bhargava
Journal of
Physical Chemistry B 118,
13930-13939 (2014)
- Effect
of cation asymmetry on the
aggregation in aqueous
1-alkyl,3-decylimidazolium bromide
solutions: Molecular dynamics
studies
Sourav
Palchowdhury and B.L. Bhargava
Journal of
Physical Chemistry B 118,
6241-6249 (2014)
- Hydrogen
evolution from formic acid in an
ionic liquid solvent: A mechanistic
study by ab initio molecular
dynamics
B.L.
Bhargava*,
Y. Yasaka* and M.L. Klein
Journal of
Physical Chemistry B 115,
14136-14140 (2011)
(*Equal contribution)
- Nanoscale
organization in aqueous dicationic
ionic liquid solutions
B.L. Bhargava and M.L. Klein
Journal
of Physical Chemistry B 115,
10439-10446 (2011)
- Computational
studies of room temperature ionic
liquid-water mixtures
B.L. Bhargava, Y. Yasaka
and M.L. Klein
Chemical
Communications 47,
6228-6241 (2011) (Feature article)
- Formation of
inter-connected aggregates in
aqueous dicationic ionic liquid
solutions
B.L.
Bhargava and M.L. Klein
Journal of
Chemical Theory and Computation
6,
873-879 (2010)
- Aqueous
solutions of imidazolium ionic
liquids: Molecular dynamics
studies
B.L. Bhargava and M.L. Klein
Soft
Matter 5,
3475-3480 (2009)
- Initial
stages of aggregation in aqueous
solutions of ionic liquids:
Molecular dynamics studies
B.L.
Bhargava and M.L. Klein
Journal
of Physical Chemistry B
113, 9499-9505
(2009)
- Formation
of micelles in aqueous solutions of
a room temperature ionic liquid: A
study using coarse grained molecular
dynamics
B.L.
Bhargava and M.L. Klein
Molecular
Physics 107,
393-401 (2009)
(Featured on Cover)
- Molecular
dynamics
studies of cation aggregation in the
room temperature ionic liquid
[C10mim][Br] in aqueous solution
B.L.
Bhargava and M. L. Klein
Journal of
Physical Chemistry A
113,
1898-1904 (2009)
- Nanoclusters
of
room
temperature ionic liquids: A
molecular dynamics simulation
study
S.S. Sarangi, B.L. Bhargava and S.
Balasubramanian
Physical
Chemistry Chemical Physics
11, 8745-8751 (2009)
- Molecular
dynamics simulation studies of CO2-[bmim][PF6]
solutions: Effect of CO2
Concentration
B.L. Bhargava, A.C. Krishna and S.
Balasubramanian
AIChE Journal 54, 2971-2980 (2008)
- Modelling
Room Temperature Ionic Liquids
B.L.
Bhargava, S. Balasubramanian and
M.L. Klein
Chemical
Communications,
3339-3351 (2008) (Feature Article)
- Ab
Initio Molecular Dynamics Simulation
Studies of
1-ethyl-3-methylimidazolium fluoride
- hydrogen fluoride mixture
B.
L. Bhargava and S. Balasubramanian
Journal of
Physical Chemistry B 112,
7566-7573 (2008)
- Structural
Correlations
and Charge Ordering in a Room
Temperature Ionic Liquid: The case
of [bmim][PF6]
B.L.
Bhargava, M.L. Klein and S.
Balasubramanian
ChemPhysChem
(Communication) 9,
67-70 (2008)
- Ab
initio studies on [bmim][PF6]-CO2
mixture and CO2 clusters
B.L.
Bhargava, M. Saharay and S.
Balasubramanian
Bulletin of
Materials Science 31,
327-334 (2008)
- Nanoscale
Organization in Room Temperature
Ionic Liquids: A Coarse Grained
Molecular Dynamics Simulation Study
B.L.
Bhargava, R. DeVane, M.L. Klein
and S. Balasubramanian
Soft Matter
3, 1395-1400 (2007)
- Probing
Anion-Carbon dioxide Interactions in
Room Temperature Ionic Liquids: Gas
Phase Cluster Calculations
B.L.
Bhargava and S. Balasubramanian
Chemical Physics
Letters 444,
242-246 (2007)
- A
refined potential model for
atomistic simulations of an ionic
liquid, [bmim][PF6]
B.L.
Bhargava and S. Balasubramanian
Journal of
Chemical Physics 127,
114510 (2007)
- Insights
into
the Structure and Dynamics of a Room
Temperature Ionic Liquid: Ab initio
Molecular Dynamics Simulation
Studies of [bmim][PF6] and the
[bmim][PF6] - CO2 Mixture
B.L.
Bhargava and S. Balasubramanian
Journal of
Physical Chemistry B 111,
4477-4487 (2007)
- Layering
at an Ionic Liquid-Vapor Interface:
A Molecular Dynamics Simulation
Study of [bmim][PF6]
B.L.
Bhargava and S. Balasubramanian
Journal of the
American Chemical Society
128, 10073-10078 (2006)
- Intermolecular
Structure
and Dynamics in an Ionic Liquid: A
Car-Parrinello Molecular Dynamics
Simulation Study of
1,3-dimethylimidazolium chloride
B.L.
Bhargava and S. Balasubramanian
Chemical Physics
Letters 417,
486-491 (2006)
- Dynamics in a
Room Temperature Ionic Liquid: A
Computer Simulation Study of
1,3-dimethylimidazolium chloride
B.L.
Bhargava
and S. Balasubramanian
Journal of
Chemical Physics 123,
144505 (2005)
(Selected
for
the
Virtual
Journal of Ultrafast Science,
4(11) 2005)
Journal of
Chemical Physics 125,
219901 (2006) (Erratum)
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