• 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 ...
• 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 ...
• Synthesis, Characterization, and Modeling of a Functional Conjugated Microporous Polymer: CO2 Storage and Light Harvesting 

  Suresh, Venkata M.; Bonakala, Satyanarayana; Roy, Syamantak; Balasubramanian, Sundaram; Maji, Tapas Kumar (American Chemical Society, 2014)

  A Rationalization of structure and properties of amorphous porous solids at the microscopic level is essential in developing advanced materials. We delineate the structural modeling of a designed tetraphenylethene-based ...
• Two 3D metal-organic frameworks of Cd(II): modulation of structures and porous properties based on linker functionalities 

  Haldar, Ritesh; Bonakala, Satyanarayana; Kanoo, Prakash; Balasubramanian, Sundaram; Maji, Tapas Kumar (Royal Society of Chemistry, 2014)

  Two new Cd(II) based metal-organic frameworks (MOFs), {[ Cd(NH2-bdc)(bpe)] center dot 0.5EtOH}(n) (1) and {[ Cd(NO2-bdc)(azbpy)] center dot 4H(2)O} n (2) (NH2-bdc = 2-amino terephthalic acid, bpe = 1,2-bis(4-pyridyl) ethane, ...
• Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field 

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

  Quantitative prediction of physical properties of room temperature ionic liquids through nonpolarizable force field based molecular dynamics simulations is a challenging task. The challenge lies in the fact that mean ion ...
• Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study 

  Bejagam, Karteek K.; Fiorin, Giacomo; Klein, Michael L.; Balasubramanian, Sundaram (American Chemical Society, 2014)

  Supramolecular polymerization in the family of benzene-1,3,5-tricarboxamide (BTA) has been investigated using atomistic molecular dynamics (MD) simulations. Gas phase calculations using a nonpolarizable force field reproduce ...
• 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 ...
• 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 ...
• 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 ...
• 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 ...
• 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 ...
• 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 ...
• 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 ...
• 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 ...
• Understanding SO2 Capture by Ionic Liquids 

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

  Ionic liquids have generated interest for efficient SO, absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2, absorption ...
• Thermal phase behavior and ion hopping in a 1,2,4-triazolium perfluorobutanesulfonate protic organic ionic plastic crystal 

  Mondal, Anirban; Sunda, Anurag Prakash; Balasubramanian, Sundaram (Royal Society of Chemistry, 2016)

  Critical aspects of thermal behavior and the electrolytic properties of solid-state Protic Organic Ionic Plastic Crystals (POIPCs) are unknown. We present molecular dynamics (MD) simulations on a perfect crystal and a ...
• 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 ...
• Structure-Property Relationships in Amorphous Microporous Polymers 

  Bonakala, Satyanarayana; Balasubramanian, Sundaram (American Chemical Society, 2016)

  Structural models and physical properties of several amorphous microporous polymers (AMPs) have been investigated using molecular dynamics simulations in an all-atom framework. The modeled structures of AMPs are quantitatively ...
• Role of W181 in modulating kinetic properties of Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase 

  Roy, Sourav; Karmakar, Tarak; Nagappa, Lakshmeesha K.; Rao, Vasudeva S. Prahlada; Balasubramanian, Sundaram; Balaram, Hemalatha (Wiley-Blackwell, 2016)

  Hypoxanthine-guanine-xanthine phosphoribosyltransference (HGXPRT), a key enzyme in the purine salvage pathway of the malarial parasite, Plasmodium falciparum (Pf), catalyses the conversion of hypoxanthine, guanine, and ...
• 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 ...

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