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List of works by Sundaram Balasubramanian

A Refined All-Atom Potential for Imidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions

scientific article published on 01 May 2015

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

scientific article published on 30 May 2008

Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

scientific article published on 01 October 2009

Amide functionalized microporous organic polymer (Am-MOP) for selective CO₂ sorption and catalysis

scientific article published on 28 March 2014

Anomalous dielectric relaxation of water molecules at the surface of an aqueous micelle.

scientific article

Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity.

scientific article published in February 2015

Autoresolution of Segregated and Mixed p-n Stacks by Stereoselective Supramolecular Polymerization in Solution.

scientific article published on 2 September 2015

Biomimetic temporal self-assembly via fuel-driven controlled supramolecular polymerization.

scientific article published on 30 March 2018

CO2 migration pathways in oxalate decarboxylase and clues about its active site

scientific article published on 09 October 2013

Carbonic acid: molecule, crystal and aqueous solution

scientific article

Charge Environment and Hydrogen Bond Dynamics in Binary Ionic Liquid Mixtures: A Computational Study

scientific article published on 13 June 2018

Charge-transfer complexation between naphthalene diimides and aromatic solvents

scientific article published on 01 July 2014

Correction to "Hopping in High Concentration Electrolytes - Long Time Bulk and Single-Particle Signatures, Free Energy Barriers, and Structural Insights"

scientific article published on 23 November 2020

Correlation between dynamic heterogeneity and local structure in a room-temperature ionic liquid: a molecular dynamics study of [bmim][PF(6)]

scientific article published on 01 June 2010

Crystal Dynamics in Multi-stimuli-Responsive Entangled Metal-Organic Frameworks

scientific article

Density functional theory investigations on the structure and dissolution mechanisms for cellobiose and xylan in an ionic liquid: gas phase and cluster calculations.

scientific article

Differentiating the mechanism of self-assembly in supramolecular polymers through computation

scientific article published on 01 March 2019

Dipole-moment-driven cooperative supramolecular polymerization

scientific article published on 16 March 2015

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study.

scientific article published in September 2014

Dissolution of cellulose in room temperature ionic liquids: anion dependence.

scientific article published on 8 January 2015

Dynamic Entangled Porous Framework for Hydrocarbon (C2-C3) Storage, CO2 Capture, and Separation.

scientific article

Dynamic atomic force microscopy for ionic liquids: massless model shows the way

scientific article published on 14 June 2012

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

scientific article published in October 2005

Dynamics of bound and free water in an aqueous micellar solution: analysis of the lifetime and vibrational frequencies of hydrogen bonds at a complex interface.

scientific article published on 10 June 2003

Effect of cation symmetry on the organization of ionic liquids near a charged mica surface

scientific article published on 12 June 2014

Effect of pillar modules and their stoichiometry in 3D porous frameworks of Zn(II) with [Fe(CN)6]3-: high CO2/N2 and CO2/CH4 selectivity.

scientific article published on 13 September 2013

Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes

scientific article published on 07 June 2021

Electron donor-acceptor interactions in ethanol-CO2 mixtures: an ab initio molecular dynamics study of supercritical carbon dioxide.

scientific article published in March 2006

Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide

scientific article published on 01 September 2004

External electric field reverses helical handedness of a supramolecular columnar stack

scientific article published on 01 November 2015

Flexible and rigid amine-functionalized microporous frameworks based on different secondary building units: supramolecular isomerism, selective CO(2) capture, and catalysis

scientific article published on 3 March 2014

Homogenous mixing of ionic liquids: molecular dynamics simulations

scientific article

Hopping in High Concentration Electrolytes - Long Time Bulk and Single-Particle Signatures, Free Energy Barriers, and Structural Insights

scientific article published on 30 October 2020

Host-Guest [2+2] Cycloaddition Reaction: Postsynthetic Modulation of CO2 Selectivity and Magnetic Properties in a Bimodal Metal-Organic Framework

scientific article published on 26 April 2016

How a purine salvage enzyme singles out the right base

scientific article published on 01 August 2019

Hydration Layer of a Cationic Micelle, C10TAB: Structure, Rigidity, Slow Reorientation, Hydrogen Bond Lifetime, and Solvation Dynamics

scientific article published on 01 July 2005

Hydrogen-bond dynamics near a micellar surface: origin of the universal slow relaxation at complex aqueous interfaces

scientific article published on 26 August 2002

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.

scientific article published on 7 April 2007

Intermolecular correlations in an ionic liquid under shear

scientific article published on 10 December 2008

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

scientific article published on 01 August 2006

Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study

scientific article published on December 13, 2012

Low frequency vibrational modes of room temperature ionic liquids.

scientific article published on 10 February 2011

Low-Symmetry Self-Assembled Coordination Complexes with Exclusive Diastereoselectivity: Experimental and Computational Studies

scientific article published on 20 August 2020

Modelling room temperature ionic liquids.

scientific article

Molecular Dynamics and Free Energy Simulations of Phenylacetate and CO2 Release from AMDase and Its G74C/C188S Mutant: A Possible Rationale for the Reduced Activity of the Latter

scientific article published on 24 October 2016

Molecular Mechanism behind Solvent Concentration-Dependent Optimal Activity of Thermomyces lanuginosus Lipase in a Biocompatible Ionic Liquid: Interfacial Activation through Arginine Switch

scientific article published on 07 November 2016

Molecular dynamics simulations of ionic liquid-vapour interfaces: effect of cation symmetry on structure at the interface

scientific article published on 13 December 2010

Orientational Switch of the Lipase A Enzyme at the Oil-Water Interface: An Order of Magnitude Increase in Turnover Rate with a Single Surfactant Tag Explained

scientific article published on 01 April 2020

Orientational ordering of ionic liquids near a charged mica surface

scientific article published on 12 March 2012

Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase.

scientific article

Quantitative prediction of physical properties of imidazolium based room temperature ionic liquids through determination of condensed phase site charges: a refined force field

scientific article published on 18 March 2014

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

scientific article published in September 2007

Role of W181 in modulating kinetic properties of Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase.

scientific article published in August 2016

Self-Sorted, Random, and Block Supramolecular Copolymers via Sequence Controlled, Multicomponent Self-Assembly

scientific article published on 13 April 2020

Sensitivity of polar solvation dynamics to the secondary structures of aqueous proteins and the role of surface exposure of the probe.

scientific article published in March 2005

Separation/purification of ethylene from an acetylene/ethylene mixture in a pillared-layer porous metal-organic framework

scientific article published on 01 May 2017

Slow ligand-induced conformational switch increases the catalytic rate in Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase

scientific article published on 01 May 2015

Structural and dynamical correlations in PfHGXPRT oligomers: A molecular dynamics simulation study

scientific article published on 6 October 2015

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

scientific article published on 01 January 2008

Structure-Property Relationships in Amorphous Microporous Polymers

scientific article published on 14 January 2016

Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model

scientific article published on 25 March 2010

Supramolecular Polymerization of N,N',N″,N‴-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study.

scientific article published on 29 November 2017

Supramolecular polymerization of benzene-1,3,5-tricarboxamide: a molecular dynamics simulation study

scientific article published on 06 May 2014

Supramolecular polymerization: a coarse grained molecular dynamics study.

scientific article

The surface structure of ionic liquids: comparing simulations with x-ray measurements

scientific article published on 01 November 2006

Theoretical investigations of candidate crystal structures for β-carbonic acid.

scientific article published in March 2011

Thermal phase behavior and ion hopping in a 1,2,4-triazolium perfluorobutanesulfonate protic organic ionic plastic crystal

scientific article published on 21 December 2015

Three-dimensional metal-organic framework with highly polar pore surface: H2 and CO2 storage characteristics

scientific article published on 20 June 2012

Understanding SO2 Capture by Ionic Liquids

scientific article published on 04 May 2016

Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations

scientific article published on 30 November 2016

Unraveling the Sorption Mechanism of CO2 in a Molecular Crystal without Intrinsic Porosity

scientific article published on 15 August 2019

Vibrational signatures of cation-anion hydrogen bonding in ionic liquids: a periodic density functional theory and molecular dynamics study

scientific article published on 28 January 2015

Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study.

scientific article published on 2 February 2012

What molecular features govern the mechanism of supramolecular polymerization?

scientific article

n-Heptane under pressure: structure and dynamics from molecular simulations.

scientific article published in February 2005

pH-Induced Rotation of Lidless Lipase LipA from Bacillus subtilis at Lipase-Detergent Interface

scientific article published on 26 April 2018