Research Group Publications
 
  • Bhavana R Shivankar, Chandrodai Pratap Singh And Sailaja Krishnamurty, Chemically modified graphene sheets as potential sensors for organophosphate compounds (pesticide): A DFT study, Applied Surface Science., 619, 156745 (2023), DOI:https://doi.org/10.1016/j.apsusc.2023.156745.
  • Pragnya Paramita Samal, Chandrodai Pratap Singh And Sailaja Krishnamurty, Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations, Applied Surface Science., 614, 156066 (2023), DOI:https://doi.org/10.1016/j.apsusc.2022.156066.
  • Ashakiran Maibam, Sailaja Krishnamurty And Ravichandar Babarao, Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters, Applied Surface Science., , 157024 (2023), DOI:https://doi.org/10.1016/j.apsusc.2023.157024.
  • Aarti Shukla, Gautam Sharma And Sailaja Krishnamurty, Functionalized Mo2BX2 (X= H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase, Applied Surface Science., , 156299 (2023), DOI:https://doi.org/10.1016/j.apsusc.2022.156299.
  • Nikhil S. Samudre, Chandrodai Pratap Singh And Sailaja Krishnamurty, Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations, Molecular Simulation., , 1 - 6 (2022), DOI:https://doi.org/10.1080/08927022.2022.2153151.
  • Ashakiran Maibam, Babarao Ravichande And Sailaja Krishnamurty, Doped 2D VX2 (X= S, Se, Te) monolayers as electrocatalysts for ammonia production: A DFT based study, Applied Surface Science., 602, 154401 - 154405 (2022), DOI:https://doi.org/10.1016/j.apsusc.2022.154401.
  • Chandrodai Pratap Singh And Sailaja Krishnamurty, Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: A first principles perspective, International Journal of Hydrogen Energy., 47, 36873 - 36885 (2022), DOI:https://doi.org/10.1016/j.ijhydene.2022.08.268.
  • Pragnya Paramita Samal, Amuthan Dekshinamoorthy, Shivakami Arunachalam, Saranyan Vijayaraghavan And Sailaja Krishnamurty, Free Base Phthalocyanine Coating as A Superior Corrosion Inhibitor for Copper Surfaces: A Combined Experimental and Theoretical Study, Colloids and Surfaces A: Physicochemical and Engineering Aspects., 648, 129138 (2022), DOI:https://doi.org/10.1016/j.colsurfa.2022.129138.
  • Ashakiran Maibam, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C, Materials Advances., 3, 592 - 598 (2022), DOI:0.1039/D1MA00953B.
  • Soumyajit Roy, Sailaja Krishnamurty And Wolfgang Schoefberger, Editorial: From “Cosmic Cooking” to Chemistry of the Future: A Collective Dialogue on Chemistry as a Tribute to Prof. Sourav Pal, Frontiers in Chemistry., , (2022), DOI:https://doi.org/10.3389/fchem.2022.908165.
  • Anjumun Rasool, Insha Anis, Mudit Dixit, Ashakiran Maibam, Afshana Hassan, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation, Catal. Sci. Technol., 12, 310 - 319 (2022), DOI:10.1039/D1CY01292D.
  • Asma H. Maneri, Chandrodai Pratap Singh, Ravi Kumar, Ashakiran Maibam And and Sailaja Krishnamurty, Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters, ACS Omega., 7, 6167 - 6173 (2022), DOI:https://doi.org/10.1021/acsomega.1c06654.
  • Mitarani Sahoo, Pradeepta Babu, Chandrodai Pratap Singh, Sailaja Krishnamurty And Kulamani Parida, Facile fabrication of nano silver phosphate on B-doped g-C3N4: An excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction, Journal of Alloys and Compounds., 898, 162853 (2022), DOI:https://doi.org/10.1016/j.jallcom.2021.162853.
  • Sandhya Saini, Pragnya Samal, Sailaja Krishnamurty, Anjan Ray And Suman lata Jain, An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using reusable cobalt (II) molecular hybrid at atmospheric pressure, Green Chemistry., , (2021), DOI:https://doi.org/10.1039/D1GC02728J.
  • Tufeil Sartaj Khan, Dheerendra Singh, Pragnya Parmita Samal And Sailaja Krishnamurty and Paresh Dhepe, Mechanistic Investigations on the Catalytic Transfer Hydrogenation of Lignin-Derived Monomers over Ru Catalysts: Theoretical and Kinetic Studies, ACS Sustainable Chemistry & Engineering., 42, 14040 - 14050 (2021), DOI:https://doi.org/10.1021/acssuschemeng.1c02942.
  • Pragnya Parmita Samal, Poonam And Sailaja Krishnamurty, Substrate augmented catalytic activity towards NRR: A case study of Li doped Al clusters on defective graphene, Applied Surface Science., 566, 150586 (2021), DOI:https://doi.org/10.1016/j.apsusc.2021.150586.
  • Shidheshwar B Ankade, Pragnya Parmita Samal, Vineeta Soni, Rajesh B Gonnade, Sailaja Krishnamurty And Benudhar Punji, Ni (II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones, ACS Catalysis., 11, 12384 - 12393 (2021), DOI:https://doi.org/10.1021/acscatal.1c03314.
  • Thillai Govindaraja Senthamaraikannan, Kaliaperumal Selvaraj And Sailaja Krishnamurty, Role of chemical structure of support in enhancing the catalytic activity of a Single atom catalyst towards NRR. A Computational Study, Frontiers in chemistry., 693, (2021).
  • Chandrodai Pratap Singh, Pragnya Parmita Samal And Sailaja Kriahnamurty, Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study, Theoretical Chemistry Accounts., 140, 132 (2021), DOI:https://doi.org/10.1007/s00214-021-02829-7.
  • Ashakiran Maibam, Debalina Chakraborty, Krati Joshi And Sailaja Krishnamurty, Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting, New Journal of Chemistry., 45, 3570-3580 (2021).
  • Ashakiran Maibam And Sailaja Krishnamurty, Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through Dual and Multiphilic descriptors, Journal of Colloid and Interface Science., 600, 480-491 (2021).
  • Ashakiran Maibam, Sawan Kumar Das, Pragnya Parmita Samal And Sailaja Kriahnamurty, Enhanced photocatalytic properties of a chemically modified blue phosphorene, RSC Advances., 11, 13348-1335 (2021).
  • Kayaramkodath Chandran Ranjeesh, Leena George, Ashakiran Maibam, Sailaja Krishnamurty And Sukumaran Santhosh Babu , A Durable Metalloporphyrin 2D?Polymer for Photocatalytic Hydrogen and Oxygen Evolution from River and Sea Waters, ChemCatChem., 13, 1717-1721 (2021).
  • Thillai Govindaraja Senthamaraikannan, Sailaja Krishnamurty And Selvaraj Kalaiperumal, Graphene based Frustuated Lewis Pairs as Bifunctional catalyst for CO2 reduction via dissociative chemisorption of Molecule H2: A periodic density functional prespective, New Journal of Chemistry., 45, 9959-9966 (2021).
  • Krati Joshi, Ashakiran Maibam And Sailaja Kriahnamurty, Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels, New Journal Chemistry., 45, 8217-8227 (2021).
  • Zinoy Manappadan, Shubham Kumar, Krati Joshi, Thillai Govindaraja, Sailaja Krishnamurty And Kaliaperumal Selvaraj, Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches, Journal of Hazardous Materials., 388, 121755 (2020), DOI:https://doi.org/10.1016/j.jhazmat.2019.121755.
  • Krati Joshi, Sailaja Krishnamurty And Dar Manzoor, Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters, Phys Chem Chem Phys., 22, 23351-2335 (2020).
  • Ambarish Kumar Singh, Ashakiran Maibam, Bharathkumar H Javaregowda, Rajesh Bhist, Ashwath Kudlu, Sailaja Krishnamurty, Kothandam Krishnamoorthy And Jayaraj Nithyanandhan, Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Position of Anchoring Group Controls the Orientation and Self-Assembly of Sensitizers on TiO2 Surface and Modulate …, Journal of Physical Chemistry, C., 124, 18436-1845 (2020).
  • Rahul A Jagtap, Pragnya Paramita Samal, C. P. Vinod, Sailaja Krishnamurty And Benudhar Punji, Iron-Catalyzed C (sp2)-H Alkylation of Indolines and Benzo [h] quinoline with Unactivated Alkyl Chlorides through Chelation-Assistance, ACS Catalysis., 10, 7312-7321 (2020).
  • Gopalakrishnan Gopu Soma Sundaram Meenakshi Sundaram, Selvam Karthick, Krishnamurty Sailaja And Rajendran Karkuzhali, Theoretical study on cyclophane amide molecular receptors and its complexation behavior with TCNQ, Journal of Photochemistry and Photobiology B: Biology., 203, 111735 (2020).
  • Subbiah Alwarappan Manila Ozhukil Valappil, Krati Joshi, Lisa John, Sailaja Krishnamurty, Bikash Jana, Amitava Patra And Vijayamohanan K. Pillai, Role of Structural Distortion in Stabilizing Electrosynthesized Blue-Emitting Phosphorene Quantum Dots, Journal of Physical Chemistry Letters., 10, 973 - 980 (2019), DOI:https://doi.org/10.1021/acs.jpclett.8b03600.
  • Pragnya Paramita Samal, Krati Joshi, Selvaraj Kaliaperumal And Sailaja Krishnamurty, Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule, Computational and Theoretical Chemistry., 1170, 112624 (2019), DOI:https://doi.org/10.1016/j.comptc.2019.112624.
  • Ashakiran Maibam, Thillai Govindaraja, Kaliaperumal Selvaraj And Sailaja Krishnamurty Publication date 2019/10/28, Dinitrogen Activation on Graphene Anchored Single Atom Catalysts: Local Site Activity or Surface Phenomena, The Journal of Physical Chemistry C., 123, 27492 - 27500 (2019), DOI:https://doi.org/10.1021/acs.jpcc.9b06757.
  • Selvam Karthick, Gandhi Sivaraman, Krishnamurty Sailaja And Gopalakrishnan Gopu, Effect of substitution on the excited state photophysical and spectral properties of boron difluoride curcumin complex dye and their derivatives: A time dependent-DFT study, Journal of Photochemistry and Photobiology B: Biology., 199, 11595 (2019), DOI:https://doi.org/10.1016/j.jphotobiol.2019.111595.
  • Manzoor Ahmad Dar And Sailaja Krishnamurty, Molecular and Dissociative Adsorption of Oxygen on Au–Pd Bimetallic Clusters: Role of Composition and Spin State of the Cluster, ACS omega., 4, 12687 - 12695 (2019), DOI:https://doi.org/10.1021/acsomega.9b01581.
  • Kalaiselvi Nallathamby Saravanan Karuppaih, Balakumar Kalimuthu, Mohammed Azeezulla Nazrulla And Sailaja Krishnamurty, An effective polysulfide trapping polar interlayer for high rate Li–S batteries, Journal of Materials Chemistry A., 7, 10067 - 10076 (2019), DOI:https://doi.org/10.1039/C9TA00233B.
  • MR Maliyappa, J Keshavayya, NM Mallikarjuna, P Murali Krishna, N Shivakumara, Telkar Sandeep, Krishnamurty Sailaja And Mohammed Azeezulla Nazrulla, Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes, Journal of Molecular Structure., 1179, 630 - 641 (2019), DOI:https://doi.org/10.1016/j.molstruc.2018.11.041.
  • Krati Joshi And Sailaja Krishnamurty, Au 26: a case of fluxionality/co-existence, Physical Chemistry Chemical Physics., 20, 8616 - 8623 (2018).
  • Deepak Kumar, Thillai Govindaraja, Sailaja Krishnamurty, Selvaraj Kaliaperumal And Sourav Pal, Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study, Physical Chemistry Chemical Physics., 20, 26506 - 26512 (2018).
  • Krati Joshi And Sailaja Krishnamurty, Thermo-Stimuli Response of Doped MAun– Clusters (n = 4–8; M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking, The Journal of Physical Chemistry C., 121, 17514 - 17522 (2017).
  • D Kumar, S Krishnamurty And S Pal, Dissociative Adsorption of Molecular Hydrogen on BN-Doped Graphene-Supported Aluminum Clusters, The Journal of Physical Chemistry C., 121, 26493 - 26498 (2017).
  • Mohammed Azeezulla Nazrulla And Sailaja Krishnamurty, Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si6, The Journal of chemical physics., 145, 124306 (2016).
  • Mohammed AzeezullaNazrulla, Krati Joshi, S Israel And Sailaja Krishnamurty, Structure and stability of a silicon cluster on sequential doping with carbon atoms, Physica E: Low-dimensional Systems and Nanostructures., 76, 173 - 180 (2016).
  • Dar Manzoor, Sailaja Krishnamurty And Sourav Pal, Endohedrally doped gold nanocages: efficient catalysts for O 2 activation and CO oxidation, Physical Chemistry Chemical Physics., 18, 7068 - 7074 (2016).
  • Krati Joshi And Sailaja Krishnamurty, Tailoring the structure and electronic properties of platinum and gold–platinum nanocatalysts towards enhanced O 2 activation, New Journal of Chemistry., 40, 1336 - 1346 (2016).
  • D Kumar, S Pal And S Krishnamurty, N 2 activation on Al metal clusters: catalyzing role of BN-doped graphene support, Physical Chemistry Chemical Physics., 18, 27721 - 27727 (2016).
  • Dar Manzoor, Sailaja Krishnamurty And Sourav Pal, Contriving a Catalytically Active Structure from an Inert Conformation: A Density Functional Investigation of Al, Hf, and Ge Doping of Au20 Tetrahedral Clusters, The Journal of Physical Chemistry C., 120, 19636 - 19641 (2016).
  • Krati Joshi, Iksha Singh, Kaliaperumal Selvaraj And Sailaja Krishnamurty, A DFT based assay for tailor-made terpyridine ligand - metal complexation properties, Molecular Simulation., 42, 618 (2015).
  • Kamalika Ghatak, Turbasu Sengupta, Sailaja Krishnamurty And Sourav Pal, Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation, Theoretical Chemistry Accounts., 134, 1597 (2015).
  • N Sreekanth, Mohammed Azeezulla Nazrulla, TV Vineesh, Sailaja Krishnamurty And KL Phani, Metal-free boron-doped graphene for selective electroreduction of carbon dioxide to formic acid/formate, Chemical Communications., 51, 16061 - 16064 (2015).
  • Krati Joshi And Sailaja Krishnamurty, Behaviour of ‘free-standing’hollow Au nanocages at finite temperatures: a BOMD study, Molecular Physics., 19-20, 2980 - 2991 (2015).
    Special Issue in Honour of Prof. Sourav Pal
  • Subbiah Alwarappan Thazhe Veettil Vineesh, Mohammad Azeezulla Nazrulla, Sailaja Krishnamoorthy And Tharangattu N Narayanan, Synergistic effects of dopants on the spin density of catalytic active centres of N-doped fluorinated graphene for oxygen reduction reaction, Applied Materials Today., 1, 74 - 79 (2015).
  • Dar Manzoor, Sailaja Krishnamurty And Sourav Pal, Effect of silicon doping on the reactivity and catalytic activity of gold clusters, The Journal of Physical Chemistry C., 118, 7501 - 7507 (2014).
  • S Das, S Pal And S Krishnamurty, Dinitrogen activation by silicon and phosphorus doped aluminum clusters, The Journal of Physical Chemistry C., 118, 19869 - 19878 (2014).
  • Mohammed Azeezulla Nazrulla, S Krishnamurty And KLN Phani, Discerning Site Selectivity on Graphene Nanoflakes Using Conceptual Density Functional Theory Based Reactivity Descriptors, The Journal of Physical Chemistry C., 118, 23058 - 23069 (2014).
  • Tzonka Mineva Sailaja Krishnamurty Dennis R. Salahub Annick Goursot, Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study, International Journal of Quantum Chemistry., 113, 631 - 636 (2013).
  • S Das, S Pal And S Krishnamurty, Understanding the Site Selectivity in Small-Sized Neutral and Charged Aln (4 ? n ? 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption, J. Phys. Chem. A., 117, 8691 - 8702 (2013).
  • Deepti Mishra, Susanta Das, Sailaja Krishnamurthy And Sourav Pal, Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study, Molecular Simulation., 39, 937 - 955 (2013).
  • D Manzoor, S Pal And S Krishnamurty, Influence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au6 cluster, The Journal of Physical Chemistry C., 117, 20982 - 20990 (2013).
  • Himadri Sekhar De, Sailaja Krishnamurty And Sourav Pal, A first principle investigation on the thermal stability of a golden fullerene: A case study of Au32, Catalysis today., 198, 106 - 109 (2012).
  • Deepti Mishra, S. Pal And Sailaja Krishnamurty, Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method, Molecular Simulation., 37, 953 - 963 (2011).
  • Himadri Sekhar De, Sailaja Krishnamurty And Sourav Pal, Finite temperature behavior of gas phase neutral Au n (3> n> 10) clusters: a first principles investigation, The Journal of Physical Chemistry C., 115, 17278 - 17285 (2011).
  • Bhakti Kulkarni, S. Pal And Sailaja Krishnamurty, Size-and Shape-Sensitive Reactivity Behavior of Al n (n= 2–5, 13, 30, and 100) Clusters Toward the N2 Molecule: A First-Principles Investigation, The Journal of Physical Chemistry C., 115, 14615 - 14623 (2011).
  • Himadri Sekhar De, Sailaja Krishnamurty And Sourav Pal, Understanding the Reactivity Properties of Aun (6 > n > 13) Clusters Using Density Functional Theory Based Reactivity Descriptors, The Journal of Physical Chemistry C., 114, 6690-6703 (2010).
  • Bhakti Kulkarni, Sailaja Krishnamurty And S. Pal, Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction, Chemical Physics Letters., 484, 374-379 (2010).
  • V Kiran, T Ravikumar, NT Kalyanasundaram, S Krishnamurty, AK Shukla And S Sampath, Electro-Oxidation of Borohydride on Rhodium, Iridium, and Rhodium–Iridium Bimetallic Nanoparticles with Implications to Direct Borohydride Fuel Cells, Journal of The Electrochemical Society., 157, B1201-B120 (2010).
  • Bhakti Kulkarni, S. Pal And Sailaja Krishnamurty, Probing Lewis acidity and reactivity of Sn-and Ti-beta zeolite using industrially important moieties: A periodic density functional study, Journal of Molecular Catalysis A: Chemical., 329, 36 - 43 (2010).
  • G. Selvarani, S. Vinod Selvaganesh, S. Krishnamurthy, G. V. M. Kiruthika, P. Sridhar And S. Pitchumani and A. K. Shukla, A Methanol-Tolerant Carbon-Supported Pt?Au Alloy Cathode Catalyst for Direct Methanol Fuel Cells and Its Evaluation by DFT, The Journal of Physical Chemistry C., 113, 7461–7468 (2009).
  • Himadri Sekhar De, Sailaja Krishnamurty And Sourav Pal, Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters, The Journal of Physical Chemistry C., 113, 7101-7106 (2009).
  • Prachi Chandrachud, Kavita Joshi, Sailaja Krishnamurty And DG Kanhere, Stability of gold cages (Au16 and Au17) at finite temperature, Pramana., 72, 845-855 (2009).
  • Annick Goursot, Tzonka Mineva, Sailaja Krishnamurty And Dennis R Salahub, Structural analysis of phosphatidyl choline lipids and glycerol precursors, Canadian Journal of Chemistry., 87, 1261-1267 (2009).
  • Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva, Sylvie Bégu, Jean-Marie Devoisselle, Annick Goursot, Rui Zhu And DR Salahub, Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine), The Journal of Physical Chemistry B., 112, 13433-1344 (2008).
  • Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva, Sylvie Bégu, Jean Marie Devoisselle, Annick Goursot, Rui Zhu And Dennis R Salahub, Lipid thermodynamics: melting is molecular, ChemPhysChem., 9, 2321-2324 (2008).
  • Ghazal S Shafai, Sharan Shetty, Sailaja Krishnamurty, Vaishali Shah And DG Kanhere, Density functional investigation of the interaction of acetone with small gold clusters, The Journal of chemical physics., 126, 014704 (2007).
  • Sailaja Krishnamurty, Kavita Joshi, Shahab Zorriasatein And DG Kanhere, Density functional analysis of the structural evolution of Gan (n = 30 - 55) clusters and its influence on the melting characteristics, The Journal of chemical physics., 127, 054308 (2007).
  • Sailaja Krishnamurty, Ghazal S Shafai, DG Kanhere, B Soule de Bas And MJ Ford, Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19 and Au20 Clusters, The Journal of Physical Chemistry A., 111, 10769-1077 (2007).
  • Colleen M Neal, Anne K Starace, Martin F Jarrold, Kavita Joshi, Sailaja Krishnamurty And Dilip G Kanhere, Melting of Aluminum Cluster Cations with 31? 48 Atoms: Experiment and Theory, The Journal of Physical Chemistry C., 111, 17788-1779 (2007).
  • Sailaja Krishnamurty, S. Chacko, D. G. Kanhere, G. A. Breaux, C. M. Neal And and M. F. Jarrold, Size-sensitive melting characteristics of gallium clusters: Comparison of experiment and theory for Ga+17 and Ga+20, Phys. Rev. B., 73, 045406 (2006).
  • Sailaja Krishnamurty, Kavita Joshi, DG Kanhere And S.A Blundell, Finite-temperature behavior of small silicon and tin clusters: An ab initio molecular dynamics study, Physical Review B., 73, 045419 (2006).
  • Kavita Joshi, Sailaja Krishnamurty And DG Kanhere, “Magic melters” have geometrical origin, Physical review letters., 96, 135703 (2006).
  • D Berthomieu, S Krishnamurty, T Heine And A Goursot, Molecular dynamics simulations of H2O with sites of CuI-FAU and CuII-FAU, Studies in Surface Science and Catalysis., 158, 655-662 (2005).
  • B Rai Pradip, P Sathish And S Krishnamurty, Rational design of dispersants for colloidal processing of barium titanate suspensions by molecular modelling, Ferroelectrics., 306, 195-208 (2004).
  • Sailaja Krishnamurty, Thomas Heine And Annick Goursot, Influence of dynamics on the structure and NMR chemical shift of a zeolite precursor, The Journal of Physical Chemistry B., 107, 5728-5732 (2003).
  • Pradip, *, Beena Rai, TK Rao, Sailaja Krishnamurthy, R Vetrivel, J Mielczarski And JM Cases, Molecular modeling of interactions of diphosphonic acid based surfactants with calcium minerals, Langmuir., 18, 932-940 (2002).
  • Beena Rai, TK Rao, Sailaja Krishnamurthy, R Vetrivel, J Mielczarski And JM Cases, Molecular modeling of interactions of alkyl hydroxamates with calcium minerals, Journal of Colloid and Interface Science., 256, 106-113 (2002).
  • Dorothee Berthomieu, Saïlaja Krishnamurty, Bernard Coq, Gerard Delahay And Annick Goursot, Theoretical Modeling of a Copper Site in a Cu (II)? Y Zeolite, The Journal of Physical Chemistry B., 105, 1149-1156 (2001).
  • Ram Kinkar Roy, Kimihiko Hirao, Sailaja Krishnamurty And Sourav Pal, Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge, The Journal of Chemical Physics., 115, 2901-2907 (2001).
  • Sailaja Krishnamurty, Sourav Pal, Annick Goursot And Rajappan Vetrivel, Quantum chemical calculations on the stability of different conformations of silicate building block structures in relevance to zeolite synthesis, Microporous and mesoporous materials., 48, 383 - 390 (2001).
  • Sailaja Krishnamurty And Sourav Pal, Intermolecular reactivity trends using the concept of group softness, The Journal of Physical Chemistry A., 104, 7639-7645 (2000).
  • S Krishnamurty, S Pal And R Vetrivel, The influence of the nature and size of the cluster models on the electronic properties of zeolites in molecular modelling studies, Studies in Surface Science and Catalysis., 113, 321-327 (1998).
  • S Krishnamurty, S Pal, R Vetrivel, AK Chandra, A Goursot And F Fajula, The influence of the geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock–self consistent field methods, Journal of Molecular Catalysis A: Chemical., 129, 287-295 (1998).
  • RK Roy, S Krishnamurty, P Geerlings And S Pal, Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds, The Journal of Physical Chemistry A., 102, 3746-3755 (1998).
  • S Krishnamurty, RK Roy, R Vetrivel, S Iwata And S Pal, The local hard? soft acid? base principle: a critical study, The Journal of Physical Chemistry A., 101, 7253-7257 (1997).