B. L. Bhargava

发表

Intermolecular structure and dynamics in an ionic liquid: a Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride

S. Balasubramanian, B. L. Bhargava, Sundaram Balasubramanian, 2006 .

Exploring the candidates for a new protein folding - cross-α amyloid - in available protein databases.

B. L. Bhargava, Mitradip Das, 2020, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulation studies of CO 2 - [bmim][PF 6 ] solutions: Effect of CO 2 concentration

S. Balasubramanian, B. L. Bhargava, A. Krishna, 2008 .

Modelling of Fibrillation Induced Selective Cytotoxicity of Phenol Soluble Modulin α3

B. L. Bhargava, S. Dash, Mitradip Das, 2019 .

Computational studies of room temperature ionic liquid-water mixtures.

M. Klein, Y. Yasaka, B. L. Bhargava, 2011, Chemical communications.

Effect of hydration on intermolecular interactions in tetrabutylammonium chloride based deep eutectic solvents

D. Panda, B. L. Bhargava, 2022, Journal of Molecular Liquids.

Understanding the conformational changes in the influenza B M2 ion channel at various protonation states.

B. L. Bhargava, Unmesh D. Chowdhury, 2022, Biophysical chemistry.

Nanoscale organization in aqueous dicationic ionic liquid solutions.

M. Klein, B. L. Bhargava, 2011, The journal of physical chemistry. B.

Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study.

Russell DeVane, Michael L. Klein, M. Klein, 2007, Soft matter.

Molecular dynamics simulations of ionic liquids

B. L. Bhargava, 2021, Theoretical and Computational Approaches to Predicting Ionic Liquid Properties.

Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study.

S. Balasubramanian, B. L. Bhargava, S. S. Sarangi, 2009, Physical chemistry chemical physics : PCCP.

Insights into the structure and dynamics of a room-temperature ionic liquid: ab initio molecular dynamics simulation studies of 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]-CO2 mixture.

S. Balasubramanian, B. L. Bhargava, 2007, The journal of physical chemistry. B.

Structural correlations and charge ordering in a room-temperature ionic liquid.

M. Klein, S. Balasubramanian, B. L. Bhargava, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics

B. L. Bhargava, B.L. Bhargava, Michael L. Klein, 2009 .

Glycine molecules in ionic liquid based reverse micelles: Investigation of structure and dynamics using molecular dynamics simulations

B. L. Bhargava, S. Palchowdhury, 2017 .

Computational Studies of Room Temperature Ionic Liquid—Water Mixtures

M. Klein, Y. Yasaka, B. L. Bhargava, 2011 .

The effect of external salts on the aggregation of the multiheaded surfactants: All-atom molecular dynamics studies.

B. L. Bhargava, S. Dash, Unmesh D. Chowdhury, 2021, Journal of molecular graphics & modelling.

Aqueous solutions of hydroxyl-functionalized ionic liquids: Molecular dynamics studies.

B. L. Bhargava, Amol Chandrakar, 2020, Journal of molecular graphics & modelling.

Self-Assembly of Cations in Aqueous Solutions of Hydroxyl-Functionalized Ionic Liquids: Molecular Dynamics Studies.

B. L. Bhargava, S. Palchowdhury, 2015, The journal of physical chemistry. B.

Self-Assembly of Cations in Aqueous Solutions of Multiheaded Cationic Surfactants: All Atom Molecular Dynamics Simulation Studies.

B. L. Bhargava, Anirban Sharma, 2018, The journal of physical chemistry. B.

Ionic liquids at nonane-water interfaces: molecular dynamics studies.

B. L. Bhargava, S. Palchowdhury, 2014, The journal of physical chemistry. B.

Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters

S. Balasubramanian, B. L. Bhargava, M. Saharay, 2008 .

Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture.

S. Balasubramanian, B. L. Bhargava, 2008, The journal of physical chemistry. B.

Hydrogen evolution from formic acid in an ionic liquid solvent: a mechanistic study by ab initio molecular dynamics.

M. Klein, Y. Yasaka, B. L. Bhargava, 2011, The journal of physical chemistry. B.

Molecular dynamics simulation studies of CO2 – [bmim][PF6] solutions: Effect of CO2 concentration

S. Balasubramanian, B. L. Bhargava, A. Krishna, 2008 .

Modelling room temperature ionic liquids.

M. Klein, S. Balasubramanian, B. L. Bhargava, 2008, Chemical communications.

Insights into the structure and dynamics at the hexadecane droplet–water interface in the presence of 1-alkanols as emulsifiers: Molecular dynamics studies

B. L. Bhargava, S. Palchowdhury, 2017 .

The Effect of Lipid Composition on the Dynamics of Tau Fibrils

Arnav Paul, B. L. Bhargava, Unmesh D. Chowdhury, 2022, bioRxiv.

Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies

M. Klein, B. L. Bhargava, 2009 .

Dynamics in a room-temperature ionic liquid: a computer simulation study of 1,3-dimethylimidazolium chloride.

S. Balasubramanian, B. L. Bhargava, Sundaram Balasubramanian, 2005, The Journal of chemical physics.

Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].

S. Balasubramanian, B. L. Bhargava, Sundaram Balasubramanian, 2007, The Journal of chemical physics.

Effect of spacer chain length on the liquid structure of aqueous dicationic ionic liquid solutions: molecular dynamics studies.

B. L. Bhargava, S. Palchowdhury, 2015, Physical chemistry chemical physics : PCCP.

Effect of cation asymmetry on the aggregation in aqueous 1-alkyl,3-decylimidazolium bromide solutions: molecular dynamics studies.

B. L. Bhargava, S. Palchowdhury, 2014, The journal of physical chemistry. B.

Helix-coil transition and conformational deformity in Aβ 42-monomer: a case study using the Zn2+ cation

B. L. Bhargava, Unmesh D. Chowdhury, 2021, Journal of biomolecular structure & dynamics.

SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

Govind, Stefano de Gironcoli, Joseph A Morrone, 2007 .

O 2 alloys : A possible route to stabilize carbon-based silica-like solids ?

Stefano de Gironcoli, Joseph A Morrone, Jun Hee Lee, 2007 .

Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [C10mim][Br] in aqueous solution.

M. Klein, B. L. Bhargava, 2009, The journal of physical chemistry. A.

Layering at an ionic liquid-vapor interface: a molecular dynamics simulation study of [bmim][PF6].

S. Balasubramanian, B. L. Bhargava, 2006, Journal of the American Chemical Society.

Intermolecular interactions in tetrabutylammonium chloride based deep eutectic solvents: Classical molecular dynamics studies

D. Panda, B. L. Bhargava, 2021 .

Probing anion–carbon dioxide interactions in room temperature ionic liquids: Gas phase cluster calculations

S. Balasubramanian, B. L. Bhargava, 2007 .

Modelling Room Temperature Ionic Liquids

M. Klein, S. Balasubramanian, B. L. Bhargava, 2008 .

Molecular dynamics investigation of non-ionic deep eutectic solvents.

D. Panda, B. L. Bhargava, 2022, Journal of molecular graphics & modelling.

Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid β42

B. L. Bhargava, Unmesh D. Chowdhury, Unmesh D. Chowdhury, 2022, Journal of Molecular Graphics and Modelling.

Surface Structure and Dynamics of Ions at the Liquid–Vapor Interface of Binary Ionic Liquid Mixtures: Molecular Dynamics Studies

B. L. Bhargava, S. Palchowdhury, 2016 .

Phosphatidylinositol (PI) Lipids Modulate the Binding of Tau Fibrils on Lipid Bilayers

Arnav Paul, B. L. Bhargava, Unmesh D. Chowdhury, 2023, bioRxiv.

Computational studies of fibrillation induced selective cytotoxicity of cross-α amyloid – Phenol Soluble Modulin α3

B. L. Bhargava, S. Dash, Mitradip Das, 2020 .

Initial stages of aggregation in aqueous solutions of ionic liquids: molecular dynamics studies.

M. Klein, B. L. Bhargava, 2009, The journal of physical chemistry. B.