Mahesh Sundararajan - Publications

Affiliations: 
Bhabha Atomic Research Centre, Mumbai, Maharashtra, India 
Area:
Computational Chemistry

91 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Chakraborty G, Choudhary MK, Sundararajan M, Ray AK, Mula S, Pal H. Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity. The Journal of Physical Chemistry. B. PMID 34270242 DOI: 10.1021/acs.jpcb.1c02443  1
2021 Karan S, Cho MY, Lee H, Lee H, Park HS, Sundararajan M, Sessler JL, Hong KS. Near-Infrared Fluorescent Probe Activated by Nitroreductase for and Hypoxic Tumor Detection. Journal of Medicinal Chemistry. PMID 33711229 DOI: 10.1021/acs.jmedchem.0c02162  0.28
2020 Mishra L, Sundararajan M, Bandyopadhyay T. MD Simulation Reveals Differential Binding of Cm(III) and Th(IV) with Serum Transferrin at Acidic pH. Proteins. PMID 32892408 DOI: 10.1002/Prot.26006  1
2020 Mishra L, Sundararajan M, Bandyopadhyay T. Molecular dynamics simulations of plutonium binding and its decorporation from the binding-cleft of human serum transferrin. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 31980924 DOI: 10.1007/S00775-020-01753-8  1
2020 Medabalmi V, Sundararajan M, Singh V, Baik M, Byon HR. Naphthalene diimide as a two-electron anolyte for aqueous and neutral pH redox flow batteries Journal of Materials Chemistry A. 8: 11218-11223. DOI: 10.1039/D0Ta01160F  0.01
2020 Mandare N, Shanmugam P, Sundararajan M, Dutta Choudhury S. Unravelling the photophysics of triphenylamine and diphenylamine dyes: a comprehensive investigation with ortho-, meta- and para-amido substituted derivatives New Journal of Chemistry. 44: 19061-19075. DOI: 10.1039/d0nj04569a  0.01
2019 Sundararajan M, Park B, Baik MH. Regioselective Oxidation of C-H Bonds in Unactivated Alkanes by a Vanadium Superoxo Catalyst Bound to a Supramolecular Host. Inorganic Chemistry. PMID 31721568 DOI: 10.1021/Acs.Inorgchem.9B02803  1
2019 González I, Dreyse P, Cortés-Arriagada D, Sundararajan M, Morgado C, Brito I, Roldán-Carmona C, Bolink HJ, Loeb B. Correction: 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 Transactions (Cambridge, England : 2003). PMID 31616872 DOI: 10.1039/c9dt90227a  1
2019 Zhan X, Yadav P, Diskin-Posner Y, Fridman N, Sundararajan M, Ullah Z, Chen QC, Shimon LJW, Mahammed A, Churchill DG, Baik MH, Gross Z. Positive shift in corrole redox potentials leveraged by modest β-CF-substitution helps achieve efficient photocatalytic C-H bond functionalization by group 13 complexes. Dalton Transactions (Cambridge, England : 2003). PMID 31342035 DOI: 10.1039/C9Dt02150G  1
2019 Ahn S, Hong M, Sundararajan M, Ess DH, Baik MH. Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling. Chemical Reviews. PMID 31066549 DOI: 10.1021/Acs.Chemrev.9B00073  1
2019 Rajpurohit J, Shukla P, Kumar P, Das C, Vaidya S, Sundararajan M, Shanmugam M, Shanmugam M. Stabilizing Terminal Ni(III)-Hydroxide Complex Using NNN-Pincer Ligands: Synthesis and Characterization. Inorganic Chemistry. PMID 31009214 DOI: 10.1021/Acs.Inorgchem.9B00466  1
2019 Zhan X, Teplitzky P, Diskin-Posner Y, Sundararajan M, Ullah Z, Chen QC, Shimon LJW, Saltsman I, Mahammed A, Kosa M, Baik MH, Churchill DG, Gross Z. Maximizing Property Tuning of Phosphorus Corrole Photocatalysts through a Trifluoromethylation Approach. Inorganic Chemistry. PMID 31002247 DOI: 10.1021/Acs.Inorgchem.9B00436  1
2019 Mishra L, Pramilla Damodar S, Sundararajan M, Bandyopadhyay T. Binding of Cm(III) and Th(IV) with Human Transferrin at Serum pH : Combined QM and MD Investigations. The Journal of Physical Chemistry. B. PMID 30864809 DOI: 10.1021/Acs.Jpcb.8B09473  1
2019 Chandrasekar A, Ghanty TK, Brahmmananda Rao CVS, Sundararajan M, Sivaraman N. Strong influence of weak hydrogen bonding on actinide-phosphonate complexation: accurate predictions from DFT followed by experimental validation. Physical Chemistry Chemical Physics : Pccp. PMID 30785454 DOI: 10.1039/C9Cp00479C  0.24
2019 Chandrasekar A, Suresh A, Joshi M, Sundararajan M, Ghanty TK, Sivaraman N. Highly selective separations of U(VI) from a Th(IV) matrix by branched butyl phosphates: Insights from solvent extraction, chromatography and quantum chemical calculations Separation and Purification Technology. 210: 182-194. DOI: 10.1016/J.Seppur.2018.08.005  0.01
2019 Mishra L, Sundararajan M. Quantum chemical studies of structures and spin Hamiltonian parameters of iron transferrin using isolated and embedded clusters models Journal of Chemical Sciences. 131. DOI: 10.1007/S12039-019-1591-Z  0.01
2018 Senthilnathan D, Solomon RV, Kiruthika S, Venuvanalingam P, Sundararajan M. Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 23: 413-423. PMID 29502216 DOI: 10.1007/S00775-018-1547-7  1
2018 Chandrasekar A, C V S BR, Sundararajan M, Ghanty TK, Sivaraman N. Remarkable structural effects on the complexation of actinides with H-phosphonates: a combined experimental and quantum chemical study. Dalton Transactions (Cambridge, England : 2003). PMID 29450422 DOI: 10.1039/C7Dt04902A  0.08
2018 Mondal AK, Sundararajan M, Konar S. A new series of tetrahedral Co(ii) complexes [CoLX] (X = NCS, Cl, Br, I) manifesting single-ion magnet features. Dalton Transactions (Cambridge, England : 2003). PMID 29443339 DOI: 10.1039/C7Dt04007E  0.04
2018 Chandrasekar A, Rao CVSB, Sundararajan M, Ghanty TK, Nagarajan S. Structure-Modulated Complexation of Actinides with Phosphonates: A Combined Experimental and Quantum Chemical Investigation Chemistryselect. 3: 11309-11315. DOI: 10.1002/SLCT.201801841  0.01
2017 Kannan S, Kumar M, Sadhu B, Jaccob M, Sundararajan M. Unusual intramolecular CHO hydrogen bonding interaction between a sterically bulky amide and uranyl oxygen. Dalton Transactions (Cambridge, England : 2003). PMID 29171845 DOI: 10.1039/C7Dt02760E  1
2017 Sadhu B, Sundararajan M, Bandyopadhyay T. Divalent ions are potential permeating blockers of the non-selective NaK ion channel: combined QM and MD based investigations. Physical Chemistry Chemical Physics : Pccp. PMID 28981131 DOI: 10.1039/C7Cp05586B  1
2017 Gupta R, Sundararajan M, Gamare JS. Ruthenium Nanoparticles Mediated Electrocatalytic Reduction of UO22+ Ions for Its Rapid and Sensitive Detection in Natural Waters. Analytical Chemistry. PMID 28648050 DOI: 10.1021/Acs.Analchem.7B01973  0.04
2017 Das D, Muruganantham A, Kannan S, Kumar M, Sundararajan M, Sureshkumar MK. Coordination diversity in palladium(II)-picolinamide ligand complexes: structural and quantum chemical studies Journal of Coordination Chemistry. 70: 1548-1553. DOI: 10.1080/00958972.2017.1313973  0.01
2017 Jayachandran K, Gupta R, Sundararajan M, Gupta SK, Mohapatra M, Mukerjee S. Redox and Photophysical Behaviour of Complexes of NpO2+ Ions with Carbomyl methyl phosphine oxide in 1-Hexyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide Ionic Liquid Electrochimica Acta. 224: 269-277. DOI: 10.1016/J.Electacta.2016.11.171  0.01
2017 Das A, Sundararajan M, Paul B, Chopade SM, Singh AK, Kain V. Assesment of phosphate functionalised silica gel (PFSG) for separation and recovery of uranium from simulated silicide fuel scraps dissolver solution (SSFSDS) Colloids and Surfaces a: Physicochemical and Engineering Aspects. 530: 124-133. DOI: 10.1016/J.Colsurfa.2017.07.046  0.01
2017 Srinivasu K, Sundararajan M. Can uranyl complexes encapsulate to carbon nanotubes? A periodic DFT study Journal of Chemical Sciences. 129: 783-790. DOI: 10.1007/S12039-017-1297-Z  0.01
2017 Gharat PM, Muralidharan S, Sundararajan M, Pal H, Dutta Choudhury S. Polarity-Dependant Intramolecular Charge Transfer Characteristics of 9-Cyano-10-(1H-pyrrol-1-yl)anthracene: Photophysical Investigations Chemistryselect. 2: 9751-9759. DOI: 10.1002/SLCT.201701916  0.01
2017 Sadhu B, Sundararajan M, Pillai A, Singh R, Bandyopadhyay T. Selective separation of strontium by multitopic ion-pair receptor: A DFT exploration International Journal of Quantum Chemistry. 117: e25418. DOI: 10.1002/Qua.25418  0.01
2017 Khungar B, Roy A, Kumar A, Sadhu B, Sundararajan M. Predicting the redox properties of uranyl complexes using electronic structure calculations International Journal of Quantum Chemistry. 117: e25370. DOI: 10.1002/Qua.25370  0.01
2016 Kumar P, Jaison PG, Telmore VM, Sadhu B, Sundararajan M. Speciation of Uranium-Mandelic Acid Complexes using Electrospray Ionization Mass Spectrometry and Density Functional Theory. Rapid Communications in Mass Spectrometry : Rcm. PMID 28035726 DOI: 10.1002/Rcm.7817  1
2016 Gharat PM, Joseph S, Sundararajan M, Dutta Choudhury S, Pal H. Contrasting tunability of quinizarin fluorescence with p-sulfonatocalix[4,6]arene hosts. Organic & Biomolecular Chemistry. PMID 27886314 DOI: 10.1039/C6Ob02186G  1
2016 Sadhu B, Sundararajan M. Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteins. Physical Chemistry Chemical Physics : Pccp. PMID 27271560 DOI: 10.1039/C6Cp00747C  1
2016 Vats BG, Das D, Sadhu B, Kannan S, Pius IC, Noronha DM, Sundararajan M, Kumar M. Selective recognition of uranyl ions from bulk of thorium(iv) and lanthanide(iii) ions by tetraalkyl urea: a combined experimental and quantum chemical study. Dalton Transactions (Cambridge, England : 2003). PMID 27241102 DOI: 10.1039/C6Dt01191H  1
2016 Sadhu B, Sundararajan M, Bandyopadhyay T. Efficient Separation of Europium Over Americium Using Cucurbit-[5]-uril Supramolecule: A Relativistic DFT Based Investigation. Inorganic Chemistry. PMID 26741954 DOI: 10.1021/Acs.Inorgchem.5B01627  1
2016 Kumar P, Jaison PG, Telmore VM, Alamelu D, Aggarwal SK, Sadhu B, Sundararajan M. Gas phase reactions of uranyl with α-hydroxyisobutyric acid using electrospray ionization mass spectrometry and density functional theory Journal of Radioanalytical and Nuclear Chemistry. 308: 303-310. DOI: 10.1007/S10967-015-4664-6  1
2015 Sadhu B, Sundararajan M, Bandyopadhyay T. Selectivity of a Singly Permeating Ion in Nonselective NaK Channel: Combined QM and MD Based Investigations. The Journal of Physical Chemistry. B. 119: 12783-97. PMID 26377764 DOI: 10.1021/Acs.Jpcb.5B05996  1
2015 Sadhu B, Sundararajan M, Velmurugan G, Venuvanalingam P. Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations. Dalton Transactions (Cambridge, England : 2003). 44: 15450-62. PMID 26227949 DOI: 10.1039/C5Dt01095K  1
2015 González I, Dreyse P, Cortés-Arriagada D, Sundararajan M, Morgado C, Brito I, Roldán-Carmona C, Bolink HJ, Loeb B. 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 Transactions (Cambridge, England : 2003). 44: 14771-81. PMID 26219438 DOI: 10.1039/C5Dt01385B  1
2015 Sundararajan M, Neese F. Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters. Inorganic Chemistry. 54: 7209-17. PMID 26172912 DOI: 10.1021/Acs.Inorgchem.5B00557  1
2015 Vats B, Kannan S, Sundararajan M, Kumar M, Drew MG. Synthesis, structural and theoretical studies of dithiodiglycolamide compounds of palladium(ii). Dalton Transactions (Cambridge, England : 2003). 44: 11867-76. PMID 26056921 DOI: 10.1039/C4Dt03814B  1
2015 Sadhu B, Sundararajan M, Bandyopadhyay T. Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid. The Journal of Physical Chemistry. B. 119: 10989-97. PMID 25794241 DOI: 10.1021/Acs.Jpcb.5B01659  1
2015 Sayed M, Sundararajan M, Mohanty J, Bhasikuttan AC, Pal H. Photophysical and quantum chemical studies on the interactions of oxazine-1 dye with cucurbituril macrocycles. The Journal of Physical Chemistry. B. 119: 3046-57. PMID 25601388 DOI: 10.1021/Jp509243J  1
2015 Adaikala Baskar AJ, Kumar R, Solomon RV, Sundararajan M, Kannappan V, Singh DR, Jaccob M. Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene Rsc Advances. 5: 44873-44885. DOI: 10.1039/C5Ra03297K  1
2014 Verma PK, Pathak PN, Kumari N, Sadhu B, Sundararajan M, Aswal VK, Mohapatra PK. 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. The Journal of Physical Chemistry. B. 118: 14388-96. PMID 25422857 DOI: 10.1021/Jp5074285  1
2014 Barooah N, Sundararajan M, Mohanty J, Bhasikuttan AC. Synergistic effect of intramolecular charge transfer toward supramolecular pKa shift in cucurbit[7]uril encapsulated coumarin dyes. The Journal of Physical Chemistry. B. 118: 7136-46. PMID 24881901 DOI: 10.1021/Jp501824P  1
2014 Verma PK, Kumari N, Pathak PN, Sadhu B, Sundararajan M, Aswal VK, Mohapatra PK. 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. The Journal of Physical Chemistry. A. 118: 3996-4004. PMID 24815040 DOI: 10.1021/Jp503037Q  1
2014 Sinha V, Sundararajan M. Structure and cation binding affinities of cucurbit[6]uril: A DFT study Aip Conference Proceedings. 1591: 1708-1710. DOI: 10.1063/1.4873085  1
2013 Sundararajan M. Quantum chemical challenges for the binding of simple alkanes to supramolecular hosts. The Journal of Physical Chemistry. B. 117: 13409-17. PMID 24073855 DOI: 10.1021/Jp405113J  1
2013 Verma PK, Pathak PN, Mohapatra PK, Aswal VK, Sadhu B, Sundararajan M. An insight into third-phase formation during the extraction of thorium nitrate: evidence for aggregate formation from small-angle neutron scattering and validation by computational studies. The Journal of Physical Chemistry. B. 117: 9821-8. PMID 23895623 DOI: 10.1021/Jp4063548  1
2013 Khorwal V, Sadhu B, Dey A, Sundararajan M, Datta A. Modulation of protonation-deprotonation processes of 2-(4'-pyridyl)benzimidazole in its inclusion complexes with cyclodextrins. The Journal of Physical Chemistry. B. 117: 8603-10. PMID 23730970 DOI: 10.1021/Jp403476N  1
2013 Kumar P, Jaison PG, Sundararajan M, Telmore VM, Ghosh SK, Aggarwal SK. Speciation of platinum-benzoylthiourea in the gas phase using electrospray ionization mass spectrometry and density functional theory. Rapid Communications in Mass Spectrometry : Rcm. 27: 947-54. PMID 23592196 DOI: 10.1002/Rcm.6532  1
2013 Sundararajan M. Designing novel nanomaterials through functionalization of carbon nanotubes with supramolecules for application in nuclear waste management Separation Science and Technology (Philadelphia). 48: 2391-2396. DOI: 10.1080/01496395.2013.807829  1
2013 Iyer ESS, Khorwal V, Sundararajan M, Datta A. Intense phototautomer emission of 2-(3′-pyridyl)benzimidazole encapsulated in Nafion membrane Rsc Advances. 3: 1145-1150. DOI: 10.1039/C2Ra21070C  1
2013 Sundararajan M, Hillier IH. [Fe]-, [Ni-Fe]-, and [Fe-Fe]-Hydrogenases Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 551-567. DOI: 10.1016/B978-0-08-097774-4.00925-6  1
2012 Sundararajan M, Neese F. Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation. 8: 563-74. PMID 26596605 DOI: 10.1021/Ct200401Q  1
2012 Shaikh M, Mohanty J, Sundararajan M, Bhasikuttan AC, Pal H. Supramolecular host-guest interactions of oxazine-1 dye with β- and γ-cyclodextrins: a photophysical and quantum chemical study. The Journal of Physical Chemistry. B. 116: 12450-9. PMID 22998344 DOI: 10.1021/Jp3087368  1
2012 Lancaster KM, Zaballa ME, Sproules S, Sundararajan M, DeBeer S, Richards JH, Vila AJ, Neese F, Gray HB. Outer-sphere contributions to the electronic structure of type zero copper proteins. Journal of the American Chemical Society. 134: 8241-53. PMID 22563915 DOI: 10.1021/Ja302190R  1
2012 Sundararajan M, Sinha V, Bandyopadhyay T, Ghosh SK. Can functionalized cucurbituril bind actinyl cations efficiently? A density functional theory based investigation. The Journal of Physical Chemistry. A. 116: 4388-95. PMID 22471316 DOI: 10.1021/Jp3015194  1
2012 Jena NK, Sundararajan M, Ghosh SK. On the interaction of uranyl with functionalized fullerenes: A DFT investigation Rsc Advances. 2: 2994-2999. DOI: 10.1039/C2Ra01143C  1
2012 Sundararajan M, Ghosh SK. Elucidating the mechanism of binding of chromate to cucurbit[6]uril: A DFT study Journal of Inclusion Phenomena and Macrocyclic Chemistry. 72: 437-441. DOI: 10.1007/S10847-011-0008-5  1
2011 Sundararajan M, Rajaraman G, Ghosh SK. Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration. Physical Chemistry Chemical Physics : Pccp. 13: 18038-46. PMID 21931905 DOI: 10.1039/C1Cp21238A  1
2011 Sundararajan M, Assary RS, Hillier IH, Vaughan DJ. 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 Transactions (Cambridge, England : 2003). 40: 11156-63. PMID 21837318 DOI: 10.1039/C1Dt10700C  1
2011 Sundararajan M, Ghosh SK. Designing novel materials through functionalization of carbon nanotubes for application in nuclear waste management: speciation of uranyl. The Journal of Physical Chemistry. A. 115: 6732-7. PMID 21598919 DOI: 10.1021/Jp203723T  1
2011 Sundararajan M, Campbell AJ, Hillier IH. How do enzymes reduce metals? The mechanism of the reduction of Cr(VI) in chromate by cytochrome c7 proteins proposed from DFT calculations. Faraday Discussions. 148: 195-205; discussion . PMID 21322485 DOI: 10.1039/C003830J  1
2011 Sundararajan M, Solomon RV, Ghosh SK, Venuvanalingam P. Elucidating the structures and binding of halide ions bound to cucurbit[6]uril, hemi-cucurbit[6]uril and bambus[6]uril using DFT calculations Rsc Advances. 1: 1333-1341. DOI: 10.1039/C1Ra00266J  1
2010 Radoul M, Sundararajan M, Potapov A, Riplinger C, Neese F, Goldfarb D. Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations. Physical Chemistry Chemical Physics : Pccp. 12: 7276-89. PMID 20490401 DOI: 10.1039/C000652A  1
2009 Sundararajan M, Ganyushin D, Ye S, Neese F. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes. Dalton Transactions (Cambridge, England : 2003). 6021-36. PMID 19623403 DOI: 10.1039/B902743B  1
2009 Austin JP, Sundararajan M, Vincent MA, Hillier IH. The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods. Dalton Transactions (Cambridge, England : 2003). 5902-9. PMID 19623391 DOI: 10.1039/B901724K  1
2009 Austin JP, Burton NA, Hillier IH, Sundararajan M, Vincent MA. Which density functional should be used to study actinyl complexes? Physical Chemistry Chemical Physics : Pccp. 11: 1143-5. PMID 19209355 DOI: 10.1039/B821577D  1
2008 Jayapal P, Sundararajan M, Hillier IH, Burton NA. QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states. Physical Chemistry Chemical Physics : Pccp. 10: 4249-57. PMID 18633545 DOI: 10.1039/B804035D  1
2008 Sundararajan M, Campbell AJ, Hillier IH. Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations. The Journal of Physical Chemistry. A. 112: 4451-7. PMID 18386882 DOI: 10.1021/Jp800209P  1
2008 Jayapal P, Robinson D, Sundararajan M, Hillier IH, McDouall JJ. High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases. Physical Chemistry Chemical Physics : Pccp. 10: 1734-8. PMID 18350177 DOI: 10.1039/B719980E  1
2008 Jayapal P, Sundararajan M, Rajaraman G, Venuvanalingam P, Kalagi R, Gadre SR. Is corannulene a better diene or dienophile? A DFT analysis Journal of Physical Organic Chemistry. 21: 146-154. DOI: 10.1002/Poc.1299  1
2007 Periyasamy G, Sundararajan M, Hillier IH, Burton NA, McDouall JJ. The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures. Physical Chemistry Chemical Physics : Pccp. 9: 2498-506. PMID 17508082 DOI: 10.1039/B701083D  1
2007 Sundararajan M, Hillier IH, Burton NA. Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds. The Journal of Physical Chemistry. B. 111: 5511-7. PMID 17455972 DOI: 10.1021/Jp066852O  1
2006 Jayapal P, Sundararajan M, Hillier IH, Burton NA. How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. Physical Chemistry Chemical Physics : Pccp. 8: 4086-94. PMID 17028697 DOI: 10.1039/B608069C  1
2006 McNamara JP, Sundararajan M, Hillier IH, Ge J, Campbell A, Morgado C. Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules? Journal of Computational Chemistry. 27: 1307-23. PMID 16786543 DOI: 10.1002/Jcc.20403  1
2006 Paraskevopoulos K, Sundararajan M, Surendran R, Hough MA, Eady RR, Hillier IH, Hasnain SS. Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin. Dalton Transactions (Cambridge, England : 2003). 3067-76. PMID 16786065 DOI: 10.1039/B513942B  1
2006 Barrett ML, Harvey I, Sundararajan M, Surendran R, Hall JF, Ellis MJ, Hough MA, Strange RW, Hillier IH, Hasnain SS. Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties. Biochemistry. 45: 2927-39. PMID 16503647 DOI: 10.1021/Bi052372W  1
2006 Sundararajan M, Hillier IH, Burton NA. Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation. The Journal of Physical Chemistry. A. 110: 785-90. PMID 16405354 DOI: 10.1021/Jp054276A  1
2006 Jayapal P, Sundararajan M, Hillier IH, Burton NA. Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods Journal of Organometallic Chemistry. 691: 4532-4538. DOI: 10.1016/J.Jorganchem.2006.04.013  1
2006 Sundararajan M, Surendran R, Hillier IH. How is NO bound to reduced copper nitrite reductase? A DFT study Chemical Physics Letters. 418: 96-99. DOI: 10.1016/J.Cplett.2005.10.087  1
2005 McNamara JP, Sundararajan M, Hillier IH. Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins. Journal of Molecular Graphics & Modelling. 24: 128-37. PMID 16122959 DOI: 10.1016/J.Jmgm.2005.07.001  1
2005 Sundararajan M, McNamara JP, Mohr M, Hillier IH, Wang H. A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins. Biochemical Society Transactions. 33: 20-1. PMID 15667253 DOI: 10.1042/Bst0330020  1
2005 Morgado CA, McNamara JP, Hillier IH, Sundararajan M. The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations Molecular Physics. 103: 905-923. DOI: 10.1080/00268970512331340583  1
2005 Sundararajan M, Rajaraman G, Jayapal P, Tamilmani V, Venuvanalingam P. An ab initio and DFT study on the hydrolysis of carbonyl dichloride Journal of Molecular Structure: Theochem. 730: 155-160. DOI: 10.1016/J.Theochem.2005.06.018  1
2005 Sundararajan M, McNamara JP, Hillier IH, Wang H, Burton NA. The development of a PM3 parameter set to describe iron-sulfur proteins Chemical Physics Letters. 404: 9-12. DOI: 10.1016/J.Cplett.2005.01.045  1
1984 Sundararajan MD, Narayanasamy A, Nagarajan T, Haggstrom L, Swamy CS, Ramanujachary KV. Mossbauer investigation of magnesium ferrite-aluminate Journal of Physics C: Solid State Physics. 17: 2953-2965. DOI: 10.1088/0022-3719/17/16/014  1
1983 Sundararajan MD, Narayanasamy A, Nagarajan T, Subba Rao GV, Singh AK, Häggström L. Mössbauer study of cubic pyrochlores, Bi2-xYxFeSbO7 Solid State Communications. 48: 657-661. DOI: 10.1016/0038-1098(83)90045-5  1
1983 Sundararajan MD, Narayanasamy A, Nagarajan T, Sunandana C, Subba Rao GV, Niarchos D, Shenoy GK. Mössbauer studies of FexNbS2 (x = 0.25, 0.33 and 0.5) Journal of Physics and Chemistry of Solids. 44: 773-777. DOI: 10.1016/0022-3697(83)90009-4  1
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