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Browsing Balasubramanian Sundaram by Title

Now showing items 1-20 of 33

Amide Functionalized Microporous Organic Polymer (Am-MOP) for Selective CO2 Sorption and Catalysis

Suresh, Venkata M.; Bonakala, Satyanarayana; Atreya, Hanudatta S.; Balasubramanian, Sundaram; Maji, Tapas Kumar (American Chemical Society, 2014)

We report the design and synthesis of an amide functionalized microporous organic polymer (Am-MOP) prepared from trimesic acid and p-phenylenediamine using thionyl chloride as a reagent. Polar amide (CONH) functional groups ...
Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity

Sunda, Anurag Prakash; Monda, Anirban; Balasubramanian, Sundaram (Royal Society of Chemistry, 2015)

Protic ionic liquids (PILs) are of great interest as electrolytes in various energy applications. Molecular dynamics simulations of trialkylammonium (with varying alkyl group such as methyl, ethyl, and n-propyl) triflate ...
Autoresolution of Segregated and Mixed p-n Stacks by Stereoselective Supramolecular Polymerization in Solution

Narayan, Bhawani; Bejagam, Karteek K.; Balasubramanian, Sundaram; George, Subi J. (Wiley-V C H Verlag Gmbh, 2015)

A chirality driven self-sorting strategy is introduced for the controlled supramolecular organization of donor (D) and acceptor (A) molecules in multicomponent assemblies. The trans-1,2-bis(amido)cyclohexane (trans-BAC) ...
Carbonic acid: molecule, crystal and aqueous solution

Reddy, Sandeep K.; Balasubramanian, Sundaram (Royal Society of Chemistry, 2014)

Carbonic acid (CA) is a crucial species in the equilibrium between carbon dioxide, water and many minerals. Yet many of its properties have either not been studied at all, or have been misunderstood. Its short lifetime in ...
Charge-transfer complexation between naphthalene diimides and aromatic solvents

Kulkarni, Chidambar; Periyasamy, Ganga; Balasubramanian, Sundaram; George, Subi Jacob (Royal Society of Chemistry, 2014)

Naphthalene diimides (NDIs) form emissive ground-state charge-transfer (CT) complexes with various electron rich aromatic solvents like benzene, o-xylene and mesitylene. TD-DFT calculation of the complexes suggests CT ...
Crystal Dynamics in Multi-stimuli-Responsive Entangled Metal-Organic Frameworks

Kanoo, Prakash; Haldar, Ritesh; Reddy, Sandeep K.; Hazra, Arpan; Bonakala, Satyanarayana; Matsuda, Ryotaro; Kitagawa, Susumu; Balasubramanian, Sundaram; Maji, Tapas Kumar (Wiley-V C H Verlag Gmbh, 2016)

An understanding of solid-state crystal dynamics or flexibility in metal-organic frameworks (MOFs) showing multiple structural changes is highly demanding for the design of materials with potential applications in sensing ...
Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

Payal, Rajdeep Singh; Balasubramanian, Sundaram (Royal Society of Chemistry, 2014)

Interactions determining the dissolution of a monomer of beta-cellulose, i.e., cellobiose in a room temperature ionic liquid, [Emim][OAc], have been studied using ab initio molecular dynamics simulations. Although anions ...
Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence

Payal, Rajdeep Singh; Bejagam, Karteek K.; Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2015)

The dissolution of cellulosic biomass in room temperature ionic liquids (RTILs) is studied through free energy calculations of its monomer, viz., cellobiose, within a molecular dynamics simulation approach. The solvation ...
Dynamic Entangled Porous Framework for Hydrocarbon (C2-C3) Storage, CO2 Capture, and Separation

Sikdar, Nivedita; Bonakala, Satyanarayana; Haldar, Ritesh; Balasubramanian, Sundaram; Maji, Tapas Kumar (Wiley-V C H Verlag Gmbh, 2016)

Storage and separation of small (C1-C3) hydrocarbons are of great significance as these are alternative energy resources and also can be used as raw materials for many industrially important materials. Selective capture ...
Effect of cation symmetry on the organization of ionic liquids near a charged mica surface

Payal, Rajdeep Singh; Balasubramanian, Sundaram (IoP Publishing Ltd, 2014)

Atomistic molecular dynamics simulations have been carried out to understand the effect of the symmetry of cations on the microscopic organization of ionic liquids near a charged mica surface. Ionic liquids with a ...
Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations

Karmakar, Tarak; Balasubramanian, Sundaram (Elsevier Science Bv, 2014)

Quantum chemical calculations have been carried out to investigate the interaction motifs of H2O2 with polar amino acid residues. Binding energies obtained from gas phase and continuum solvent phase calculations range ...
Flexible and Rigid Amine-Functionalized Microporous Frameworks Based on Different Secondary Building Units: Supramolecular Isomerism, Selective CO2 Capture, and Catalysis

Haldar, Ritesh; Reddy, Sandeep K.; Suresh, Venkata M.; Mohapatra, Sudip; Balasubramanian, Sundaram; Maji, Tapas Kumar (Wiley-V C H Verlag Gmbh, 2014)

We report the synthesis, structural characterization, and porous properties of two isomeric supramolecular complexes of ([Cd(NH(2)bdc)(bphz)(0.5)]DMFH2O}(n) (NH(2)bdc=2-aminobenzenedicarboxylic acid, bphz=1,2-bis(4-pyrid ...
Host-Guest [2+2] Cycloaddition Reaction: Postsynthetic Modulation of CO2 Selectivity and Magnetic Properties in a Bimodal Metal-Organic Framework

Hazra, Arpan; Bonakala, Satyanarayana; Bejagam, Karteek K.; Balasubramanian, Sundaram; Maji, Tapas Kumar (Wiley-V C H Verlag Gmbh, 2016)

Simultaneous tuning of permanent porosity and modulation of magnetic properties by postsynthetic modification (PSM) with light in a metal-organic framework is unprecedented. With the aim of achieving such a photoresponsive ...
Intermolecular structure in tri-n-butyl phosphate/n-octane mixtures: a molecular dynamics simulation study

Mondal, Anirban; Balasubramanian, Sundaram (Indian Academy of Sciences, 2014)

Tri-n-butyl phosphate (TBP) is an important extractant for heavy metal ions. The microscopic structure of TBP/n-octane mixtures as a function of concentration of TBP is examined through atomistic molecular dynamics ...
Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture

Bonakala, Satyanarayana; Balasubramanian, Sundaram (Indian Academy of Sciences, 2015)

Modelling the adsorption of small molecule gases such as N-2, CH4 and CO2 in porous solids can provide valuable insights for the development of next generation materials. Employing a grand canonical Monte Carlo simulation ...
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

Karmakar, Tarak; Balasubramanian, Sundaram (American Chemical Society, 2016)

Arylmalonate decarboxylase (AMDase) catalyzes the decarboxylation of alpha-aryl-alpha-methyl malonates to produce optically pure alpha-arylpropionates of industrial and medicinal importance. Herein, atomistic molecular ...
A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2014)

Transport properties of five room-temperature ionic liquids based on the 1-butyl-3-methylimidazolium cation with any of the following anions, [PF6](-), [BF4](-), [CF3SO3](-), [NTf2](-), and [NO3](-), were determined from ...
Molecular Mechanism behind Solvent Concentration-Dependent Optimal Activity of Thermomyces lanuginosus Lipase in a Biocompatible Ionic Liquid: Interfacial Activation through Arginine Switch

Das, Sudip; Karmakar, Tarak; Balasubramanian, Sundaram (American Chemical Society, 2016)

Thermomyces lanuginosus lipase (TLL) is an industrially significant catalyst for the production of biodiesel due to its operability over a wide range of pH's and temperatures. Molecular dynamics simulations of TLL in aqueous ...
Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase

Karmakar, Tarak; Roy, Sourav; Balararn, Hemalatha; Prakash, Meher K.; Balasubramanian, Sundaram (American Chemical Society, 2016)

Atomistic molecular dynamics (MD) simulations coupled with the metadynamics technique were carried out to delineate the product (PPi.2Mg and IMP) release mechanisms from the active site of both human (Hs) and Plasmodium ...
Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2016)

We elucidate the dynamics and mechanism of proton transport in a protic organic ionic plastic crystal (POIPC) [TAZ][pfBu] by means of BornOppenheimer molecular dynamics simulations at 400 K and zero humidity. The arrangement ...

Now showing items 1-20 of 33

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