Mahesh Sundararajan

Mahesh Sundararajan

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Mahesh Sundararajan

Mahesh Sundararajan

Publications by authors named "Mahesh Sundararajan"

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52Publications

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Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling.

Chem Rev 2019 Jun 8;119(11):6509-6560. Epub 2019 May 8.

Department of Chemistry , Korea Advanced Institute of Science and Technology (KAIST) , Daejeon , 34141 , Republic of Korea.

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http://dx.doi.org/10.1021/acs.chemrev.9b00073DOI Listing
June 2019

Maximizing Property Tuning of Phosphorus Corrole Photocatalysts through a Trifluoromethylation Approach.

Inorg Chem 2019 May 19;58(9):6184-6198. Epub 2019 Apr 19.

Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Haifa 32000 , Israel.

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http://dx.doi.org/10.1021/acs.inorgchem.9b00436DOI Listing
May 2019

Stabilizing Terminal Ni(III)-Hydroxide Complex Using NNN-Pincer Ligands: Synthesis and Characterization.

Inorg Chem 2019 May 22;58(9):6257-6267. Epub 2019 Apr 22.

Department of Chemistry , Indian Institute of Technology Bombay , Powai - 400076 , Mumbai , Maharashtra , India.

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http://dx.doi.org/10.1021/acs.inorgchem.9b00466DOI Listing
May 2019

Binding of Cm(III) and Th(IV) with Human Transferrin at Serum pH: Combined QM and MD Investigations.

J Phys Chem B 2019 Apr 25;123(13):2729-2744. Epub 2019 Mar 25.

Homi Bhabha National Institute , Mumbai 400094 , India.

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http://dx.doi.org/10.1021/acs.jpcb.8b09473DOI Listing
April 2019

Strong influence of weak hydrogen bonding on actinide-phosphonate complexation: accurate predictions from DFT followed by experimental validation.

Phys Chem Chem Phys 2019 Mar;21(10):5566-5577

Homi Bhabha National Institute, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamilnadu 603102, India.

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http://dx.doi.org/10.1039/c9cp00479cDOI Listing
March 2019

Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory.

J Biol Inorg Chem 2018 05 3;23(3):413-423. Epub 2018 Mar 3.

Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, 400 085, India.

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http://dx.doi.org/10.1007/s00775-018-1547-7DOI Listing
May 2018

A new series of tetrahedral Co(ii) complexes [CoLX] (X = NCS, Cl, Br, I) manifesting single-ion magnet features.

Dalton Trans 2018 Mar;47(11):3745-3754

Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal Bypass road, Bhauri, Bhopal-462066, India.

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http://dx.doi.org/10.1039/c7dt04007eDOI Listing
March 2018

Remarkable structural effects on the complexation of actinides with H-phosphonates: a combined experimental and quantum chemical study.

Dalton Trans 2018 Mar;47(11):3841-3850

Homi Bhabha National Institute, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamilnadu 603102, India.

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http://dx.doi.org/10.1039/c7dt04902aDOI Listing
March 2018

Unusual intramolecular CHO hydrogen bonding interaction between a sterically bulky amide and uranyl oxygen.

Dalton Trans 2017 Dec;46(48):16939-16946

Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai-400085, India.

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http://dx.doi.org/10.1039/c7dt02760eDOI Listing
December 2017

Divalent ions are potential permeating blockers of the non-selective NaK ion channel: combined QM and MD based investigations.

Phys Chem Chem Phys 2017 Oct;19(40):27611-27622

Radiation Safety Systems Division, Bhabha Atomic Research Centre, Mumbai 400 085, India.

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http://dx.doi.org/10.1039/c7cp05586bDOI Listing
October 2017

Ruthenium Nanoparticles Mediated Electrocatalytic Reduction of UO Ions for Its Rapid and Sensitive Detection in Natural Waters.

Anal Chem 2017 08 11;89(15):8156-8161. Epub 2017 Jul 11.

Fuel Chemistry Division, ‡Theoretical Chemistry Section, Bhabha Atomic Research Centre , Trombay, Mumbai-400085, India.

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http://dx.doi.org/10.1021/acs.analchem.7b01973DOI Listing
August 2017

Speciation of uranium-mandelic acid complexes using electrospray ionization mass spectrometry and density functional theory.

Rapid Commun Mass Spectrom 2017 Mar;31(6):561-571

Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, 400085, India.

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http://dx.doi.org/10.1002/rcm.7817DOI Listing
March 2017

Contrasting tunability of quinizarin fluorescence with p-sulfonatocalix[4,6]arene hosts.

Org Biomol Chem 2016 Dec 25;14(48):11480-11487. Epub 2016 Nov 25.

Radiation & Photochemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085, India.

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http://dx.doi.org/10.1039/c6ob02186gDOI Listing
December 2016

Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteins.

Phys Chem Chem Phys 2016 Jun;18(25):16748-56

Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai - 400 094, India.

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http://dx.doi.org/10.1039/c6cp00747cDOI Listing
June 2016

Efficient Separation of Europium Over Americium Using Cucurbit-[5]-uril Supramolecule: A Relativistic DFT Based Investigation.

Inorg Chem 2016 Jan 7;55(2):598-609. Epub 2016 Jan 7.

Radiation Safety Systems Division and ‡Theoretical Chemistry Section, Bhabha Atomic Research Centre , Mumbai-400 085, India.

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http://dx.doi.org/10.1021/acs.inorgchem.5b01627DOI Listing
January 2016

Selectivity of a Singly Permeating Ion in Nonselective NaK Channel: Combined QM and MD Based Investigations.

J Phys Chem B 2015 Oct 30;119(40):12783-97. Epub 2015 Sep 30.

Radiation Safety Systems Division and ‡Theoretical Chemistry Section, Bhabha Atomic Research Centre , Mumbai 400 085, India.

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http://dx.doi.org/10.1021/acs.jpcb.5b05996DOI Listing
October 2015

A comparative study of Ir(III) complexes with pyrazino[2,3-f][1,10]phenanthroline and pyrazino[2,3-f][4,7]phenanthroline ligands in light-emitting electrochemical cells (LECs).

Dalton Trans 2015 Sep;44(33):14771-81

Departamento de Química Inorgánica, Facultad de Química, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Macul, Santiago, Chile.

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http://dx.doi.org/10.1039/c5dt01385bDOI Listing
September 2015

Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations.

Dalton Trans 2015 Sep;44(35):15450-62

Radiation Safety Systems Division, Bhabha Atomic Research Centre, Mumbai - 400 085, India.

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http://dx.doi.org/10.1039/c5dt01095kDOI Listing
September 2015

Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid.

J Phys Chem B 2015 Aug 1;119(34):10989-97. Epub 2015 Apr 1.

Theoretical Chemistry Section, Bhabha Atomic Research Centre , Mumbai 400 085, India.

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http://dx.doi.org/10.1021/acs.jpcb.5b01659DOI Listing
August 2015

Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters.

Inorg Chem 2015 Aug 14;54(15):7209-17. Epub 2015 Jul 14.

‡Max-Planck-Institut für Chemische Energiekonversion, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany.

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http://dx.doi.org/10.1021/acs.inorgchem.5b00557DOI Listing
August 2015

Synthesis, structural and theoretical studies of dithiodiglycolamide compounds of palladium(II).

Dalton Trans 2015 Jul 9;44(26):11867-76. Epub 2015 Jun 9.

Fuel Chemistry Division, Bhabha Atomic Research Centre, Mumbai - 400 085, India.

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http://dx.doi.org/10.1039/c4dt03814bDOI Listing
July 2015

Photophysical and quantum chemical studies on the interactions of oxazine-1 dye with cucurbituril macrocycles.

J Phys Chem B 2015 Feb 30;119(7):3046-57. Epub 2015 Jan 30.

Radiation & Photochemistry Division and ‡Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre , Trombay, Mumbai 400085, India.

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http://pubs.acs.org/doi/10.1021/jp509243j
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http://dx.doi.org/10.1021/jp509243jDOI Listing
February 2015

Effect of successive alkylation of N,N-dialkyl amides on the complexation behavior of uranium and thorium: solvent extraction, small angle neutron scattering, and computational studies.

J Phys Chem B 2014 Dec 25;118(49):14388-96. Epub 2014 Nov 25.

Radiochemistry Division, ‡Radiation Safety Systems Division, §Theoretical Chemistry Section, and ∥Solid State Physics Division, Bhabha Atomic Research Centre , Trombay, Mumbai 400085, India.

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http://dx.doi.org/10.1021/jp5074285DOI Listing
December 2014

Investigations on preferential Pu(IV) extraction over U(VI) by N,N-dihexyloctanamide versus tri-n-butyl phosphate: evidence through small angle neutron scattering and DFT studies.

J Phys Chem A 2014 Jun 21;118(22):3996-4004. Epub 2014 May 21.

Radiochemistry Division, ‡Radiation Safety Systems Division, §Theoretical Chemistry Section, and ∥Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai-400085, India.

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http://pubs.acs.org/doi/10.1021/jp503037q
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http://dx.doi.org/10.1021/jp503037qDOI Listing
June 2014

Synergistic effect of intramolecular charge transfer toward supramolecular pKa shift in cucurbit[7]uril encapsulated coumarin dyes.

J Phys Chem B 2014 Jun 12;118(25):7136-46. Epub 2014 Jun 12.

Radiation & Photochemistry Division and ‡Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre , Mumbai 400 085, India.

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http://dx.doi.org/10.1021/jp501824pDOI Listing
June 2014

Quantum chemical challenges for the binding of simple alkanes to supramolecular hosts.

J Phys Chem B 2013 Oct 11;117(43):13409-17. Epub 2013 Oct 11.

Theoretical Chemistry Section, Bhabha Atomic Research Centre , Mumbai 400 085, India.

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http://dx.doi.org/10.1021/jp405113jDOI Listing
October 2013

Modulation of protonation-deprotonation processes of 2-(4'-pyridyl)benzimidazole in its inclusion complexes with cyclodextrins.

J Phys Chem B 2013 Jul 5;117(28):8603-10. Epub 2013 Jul 5.

Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India.

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http://dx.doi.org/10.1021/jp403476nDOI Listing
July 2013

Speciation of platinum-benzoylthiourea in the gas phase using electrospray ionization mass spectrometry and density functional theory.

Rapid Commun Mass Spectrom 2013 May;27(9):947-54

Fuel Chemistry Division, Bhabha Atomic Research Centre, Mumbai, India.

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http://dx.doi.org/10.1002/rcm.6532DOI Listing
May 2013

Supramolecular host-guest interactions of oxazine-1 dye with β- and γ-cyclodextrins: a photophysical and quantum chemical study.

J Phys Chem B 2012 Oct 8;116(41):12450-9. Epub 2012 Oct 8.

Radiation & Photochemistry Division, Chemistry Group, Bhabha Atomic Research Centre, Trombay, Mumbai-400085, India.

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http://dx.doi.org/10.1021/jp3087368DOI Listing
October 2012

Can functionalized cucurbituril bind actinyl cations efficiently? A density functional theory based investigation.

J Phys Chem A 2012 May 20;116(17):4388-95. Epub 2012 Apr 20.

Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai 400 085, India.

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http://dx.doi.org/10.1021/jp3015194DOI Listing
May 2012

Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin.

J Chem Theory Comput 2012 Feb 20;8(2):563-74. Epub 2012 Jan 20.

Max-Planck Institutfür Bioanorganische Chemie , Stiftstrasse 32-34, D-45470 Mülheim an der Ruhr, Germany.

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http://dx.doi.org/10.1021/ct200401qDOI Listing
February 2012

The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(II) containing proteins and mineral surfaces, probed by DFT calculations.

Dalton Trans 2011 Nov 11;40(42):11156-63. Epub 2011 Aug 11.

Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai, 400 085, India.

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http://dx.doi.org/10.1039/c1dt10700cDOI Listing
November 2011

Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration.

Phys Chem Chem Phys 2011 Oct 19;13(40):18038-46. Epub 2011 Sep 19.

Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400 085, India.

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http://dx.doi.org/10.1039/c1cp21238aDOI Listing
October 2011

Designing novel materials through functionalization of carbon nanotubes for application in nuclear waste management: speciation of uranyl.

J Phys Chem A 2011 Jun 20;115(24):6732-7. Epub 2011 May 20.

Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai 400 085, India.

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http://dx.doi.org/10.1021/jp203723tDOI Listing
June 2011

How do enzymes reduce metals? The mechanism of the reduction of Cr(VI) in chromate by cytochrome c7 proteins proposed from DFT calculations.

Faraday Discuss 2011 ;148:195-205; discussion 207-28

School of Chemistry, University of Manchester, Manchester M13 9PL, UK.

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March 2011

Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations.

Phys Chem Chem Phys 2010 Jul 20;12(26):7276-89. Epub 2010 May 20.

Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100, Israel.

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http://xlink.rsc.org/?DOI=c000652a
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http://dx.doi.org/10.1039/c000652aDOI Listing
July 2010

Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes.

Dalton Trans 2009 Aug 21(30):6021-36. Epub 2009 May 21.

Institut für Physikalische und Theoretische Chemie, Wegelerstr. 12, University of Bonn, D-53115 Bonn, Germany.

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http://dx.doi.org/10.1039/b902743bDOI Listing
August 2009

Which density functional should be used to study actinyl complexes?

Phys Chem Chem Phys 2009 Feb 9;11(8):1143-5. Epub 2009 Jan 9.

School of Chemistry, University of Manchester, Manchester, UK.

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http://dx.doi.org/10.1039/b821577dDOI Listing
February 2009

QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states.

Phys Chem Chem Phys 2008 Aug 11;10(29):4249-57. Epub 2008 Jun 11.

School of Chemistry, University of Manchester, Manchester, UK M13 9PL.

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http://xlink.rsc.org/?DOI=b804035d
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http://dx.doi.org/10.1039/b804035dDOI Listing
August 2008

Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations.

J Phys Chem A 2008 May 3;112(19):4451-7. Epub 2008 Apr 3.

School of Chemistry, University of Manchester, Manchester M13 9PL, UK.

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http://dx.doi.org/10.1021/jp800209pDOI Listing
May 2008

High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases.

Phys Chem Chem Phys 2008 Apr 15;10(13):1734-8. Epub 2008 Feb 15.

School of Chemistry, University of Manchester, Manchester, UK M13 9PL.

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http://dx.doi.org/10.1039/b719980eDOI Listing
April 2008

Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds.

J Phys Chem B 2007 May 25;111(19):5511-7. Epub 2007 Apr 25.

School of Chemistry, University of Manchester, Manchester, M13 9PL, United Kingdom.

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http://dx.doi.org/10.1021/jp066852oDOI Listing
May 2007

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

J Comput Chem 2006 Sep;27(12):1307-23

School of Chemistry, University of Manchester, Manchester, M13 9PL, United Kingdom.

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http://dx.doi.org/10.1002/jcc.20403DOI Listing
September 2006

How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study.

Phys Chem Chem Phys 2006 Sep 27;8(35):4086-94. Epub 2006 Jul 27.

School of Chemistry, University of Manchester, Manchester, UK M13 9PL.

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http://dx.doi.org/10.1039/b608069cDOI Listing
September 2006

Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation.

J Phys Chem A 2006 Jan;110(2):785-90

School of Chemistry, University of Manchester, Manchester--M13 9PL, UK.

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http://dx.doi.org/10.1021/jp054276aDOI Listing
January 2006

Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins.

J Mol Graph Model 2005 Oct;24(2):128-37

School of Chemistry, University of Manchester, Manchester M13 9PL, UK.

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http://dx.doi.org/10.1016/j.jmgm.2005.07.001DOI Listing
October 2005