about
Density functional theory investigations on the structure and dissolution mechanisms for cellobiose and xylan in an ionic liquid: gas phase and cluster calculations.Carbonic acid: molecule, crystal and aqueous solution.Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations.Modelling room temperature ionic liquids.Dissolution of cellulose in room temperature ionic liquids: anion dependence.Theoretical investigations of candidate crystal structures for β-carbonic acid.Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture.Anomalous dielectric relaxation of water molecules at the surface of an aqueous micelle.What molecular features govern the mechanism of supramolecular polymerization?Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study.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.Homogenous mixing of ionic liquids: molecular dynamics simulations.Dynamics in a room-temperature ionic liquid: a computer simulation study of 1,3-dimethylimidazolium chloride.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.Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study.Electron donor-acceptor interactions in ethanol-CO2 mixtures: an ab initio molecular dynamics study of supercritical carbon dioxide.Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].Supramolecular Polymerization of N,N',N″,N‴-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study.Crystal Dynamics in Multi-stimuli-Responsive Entangled Metal-Organic Frameworks.n-Heptane under pressure: structure and dynamics from molecular simulations.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.Vibrational signatures of cation-anion hydrogen bonding in ionic liquids: a periodic density functional theory and molecular dynamics study.Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity.Low frequency vibrational modes of room temperature ionic liquids.Structural and dynamical correlations in PfHGXPRT oligomers: A molecular dynamics simulation study.Autoresolution of Segregated and Mixed p-n Stacks by Stereoselective Supramolecular Polymerization in Solution.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.Sensitivity of polar solvation dynamics to the secondary structures of aqueous proteins and the role of surface exposure of the probe.Role of W181 in modulating kinetic properties of Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase.Biomimetic temporal self-assembly via fuel-driven controlled supramolecular polymerization.Supramolecular polymerization: a coarse grained molecular dynamics study.Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase.Dynamic Entangled Porous Framework for Hydrocarbon (C2-C3) Storage, CO2 Capture, and Separation.Hydration Layer of a Cationic Micelle, C10TAB: Structure, Rigidity, Slow Reorientation, Hydrogen Bond Lifetime, and Solvation DynamicsHydrogen-bond dynamics near a micellar surface: origin of the universal slow relaxation at complex aqueous interfacesThe surface structure of ionic liquids: comparing simulations with x-ray measurementsLayering at an ionic liquid-vapor interface: a molecular dynamics simulation study of [bmim][PF6]Structural correlations and charge ordering in a room-temperature ionic liquidEnhanced molecular multipole moments and solvent structure in supercritical carbon dioxideMolecular dynamics simulations of ionic liquid-vapour interfaces: effect of cation symmetry on structure at the interface
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Sundaram Balasubramanian
@ast
Sundaram Balasubramanian
@en
Sundaram Balasubramanian
@es
Sundaram Balasubramanian
@nl
type
label
Sundaram Balasubramanian
@ast
Sundaram Balasubramanian
@en
Sundaram Balasubramanian
@es
Sundaram Balasubramanian
@nl
prefLabel
Sundaram Balasubramanian
@ast
Sundaram Balasubramanian
@en
Sundaram Balasubramanian
@es
Sundaram Balasubramanian
@nl
P106
P31
P496
0000-0002-3355-6764