S. Krishnamurty

发表

Behaviour of ‘free-standing’ hollow Au nanocages at finite temperatures: a BOMD study

Krati Joshi, S. Krishnamurty, 2015 .

Quantum chemical calculations on the stability of different conformations of silicate building block structures in relevance to zeolite synthesis

S. Pal, A. Goursot, S. Krishnamurty, 2001 .

Electro-Oxidation of Borohydride on Rhodium, Iridium, and Rhodium–Iridium Bimetallic Nanoparticles with Implications to Direct Borohydride Fuel Cells

A. Shukla, S. Sampath, V. Kiran, 2010 .

Dinitrogen Activation by Silicon and Phosphorus Doped Aluminum Clusters

S. Das, S. Pal, S. Krishnamurty, 2014 .

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.

S. Krishnamurty, Sivaraman Gandhi, K. Selvam, 2019, Journal of photochemistry and photobiology. B, Biology.

Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge

K. Hirao, S. Pal, S. Krishnamurty, 2001 .

Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: A first principles perspective

S. Krishnamurty, C. P. Singh, 2022, International Journal of Hydrogen Energy.

Ni(II)-Catalyzed Intramolecular CH/CH Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones

R. Gonnade, S. Krishnamurty, Shidheshwar B. Ankade, 2021, ACS Catalysis.

Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation

Kamalika Ghatak, S. Pal, S. Krishnamurty, 2014, Theoretical Chemistry Accounts.

Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters.

Krati Joshi, S. Krishnamurty, M. Dar, 2020, Physical chemistry chemical physics : PCCP.

Size-sensitive melting characteristics of gallium clusters: Comparison of experiment and theory for Ga 17 + and Ga 20 +

M. Jarrold, G. Breaux, S. Krishnamurty, 2005, cond-mat/0507511.

First-Principles Investigation of the Electrocatalytic Reduction of CO2 on Zirconium-Based Single-, Double-, and Triple-Atom Catalysts Anchored on a Graphitic Carbon Nitride Monolayer

S. Krishnamurty, Assif Assad, M. Dar, 2022, ACS Applied Nano Materials.

Free Base Phthalocyanine Coating as A Superior Corrosion Inhibitor for Copper Surfaces: A Combined Experimental and Theoretical Study

Saranyan Vijayaraghavan, S. Krishnamurty, P. Samal, 2022, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Au26: a case of fluxionality/co-existence.

Krati Joshi, S. Krishnamurty, 2018, Physical chemistry chemical physics : PCCP.

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

F. Fajula, S. Pal, A. Goursot, 1998 .

Contriving a Catalytically Active Structure from an Inert Conformation: A Density Functional Investigation of Al, Hf, and Ge Doping of Au20 Tetrahedral Clusters

S. Pal, S. Krishnamurty, Dar Manzoor, 2016 .

Endohedrally doped gold nanocages: efficient catalysts for O2 activation and CO oxidation.

S. Pal, S. Krishnamurty, Dar Manzoor, 2016, Physical chemistry chemical physics : PCCP.

Facile Fabrication of Nano Silver Phosphate on B-doped g-C3N4: An excellent p-n Heterojunction Photocatalyst towards Water oxidation and Cr (VI) reduction

K. Parida, S. Krishnamurty, P. Babu, 2021, Journal of Alloys and Compounds.

Structure and stability of a silicon cluster on sequential doping with carbon atoms

Krati Joshi, S. Krishnamurty, Mohammed AzeezullaNazrulla, 2016 .

Melting of Aluminum Cluster Cations with 31−48 Atoms: Experiment and Theory†

M. Jarrold, Anne K. Starace, S. Krishnamurty, 2007 .

Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au6 Cluster

S. Pal, S. Krishnamurty, Dar Manzoor, 2013 .

Density functional analysis of the structural evolution of Gan (n=30-55) clusters and its influence on the melting characteristics.

S. Krishnamurty, Kavita Joshi, D. Kanhere, 2007, The Journal of chemical physics.

Effect of Silicon Doping on the Reactivity and Catalytic Activity of Gold Clusters

S. Pal, S. Krishnamurty, Dar Manzoor, 2014 .

Thermo-Stimuli Response of Doped MAun- Clusters (n = 4 - 8, M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking

Krati Joshi, S. Krishnamurty, 2017 .

A DFT based assay for tailor-made terpyridine ligand–metal complexation properties

Krati Joshi, S. Krishnamurty, K. Selvaraj, 2016 .

A first principle investigation on the thermal stability of a golden fullerene: A case study of Au32

S. Pal, S. Krishnamurty, H. De, 2012 .

Finite Temperature Behavior of Gas Phase Neutral Aun(3 ≤n≤ 10) Clusters: A First Principles Investigation

S. Pal, S. Krishnamurty, H. De, 2011 .

Structural analysis of phosphatidyl choline lipids and glycerol precursors

D. Salahub, A. Goursot, S. Krishnamurty, 2009 .

Finite-temperature behavior of small silicon and tin clusters: An ab initio molecular dynamics study

S. Krishnamurty, Kavita Joshi, D. Kanhere, 2005, cond-mat/0507075.

Molecular and Dissociative Adsorption of Oxygen on Au–Pd Bimetallic Clusters: Role of Composition and Spin State of the Cluster

S. Krishnamurty, M. Dar, 2019, ACS omega.

Iron-Catalyzed C(sp2)–H Alkylation of Indolines and Benzo[h]quinoline with Unactivated Alkyl Chlorides through Chelation Assistance

S. Krishnamurty, Rahul A. Jagtap, Benudhar Punji, 2020 .

Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations

S. Krishnamurty, C. P. Singh, P. Samal, 2022, Applied Surface Science.

Tailoring the structure and electronic properties of platinum and gold–platinum nanocatalysts towards enhanced O2 activation

Krati Joshi, S. Krishnamurty, 2016 .

Understanding the Reactivity Properties of Aun (6 ≤ n ≤ 13) Clusters Using Density Functional Theory Based Reactivity Descriptors

S. Pal, S. Krishnamurty, H. De, 2010 .

Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization

S. Krishnamurty, S. B. Nikam, Asha Sk, 2022, European Polymer Journal.

Probing Lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: A periodic density functional study

S. Pal, S. Krishnamurty, B. Kulkarni, 2010 .

Understanding the site selectivity in small-sized neutral and charged Al(n) (4 ≤ N ≤ 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption.

S. Das, S. Pal, S. Krishnamurty, 2013, The journal of physical chemistry. A.

The influence of the nature and size of the cluster models on the electronic properties of zeolites in molecular modelling studies

S. Pal, S. Krishnamurty, R. Vetrivel, 1998 .

Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule

Krati Joshi, S. Krishnamurty, P. Samal, 2019 .

Size- and Shape-Sensitive Reactivity Behavior of Aln (n = 2–5, 13, 30, and 100) Clusters Toward the N2 Molecule: A First-Principles Investigation

S. Pal, S. Krishnamurty, B. Kulkarni, 2011 .

Rational Design of Dispersants for Colloidal Processing of Barium Titanate Suspensions by Molecular Modeling

S. Krishnamurty, P. Sathish, Pradip Beena Rai, 2004 .

Mechanistic Investigations on the Catalytic Transfer Hydrogenation of Lignin-Derived Monomers over Ru Catalysts: Theoretical and Kinetic Studies

S. Krishnamurty, D. Singh, P. Dhepe, 2021, ACS Sustainable Chemistry & Engineering.

Dissociative Adsorption of Molecular Hydrogen on BN-Doped Graphene-Supported Aluminum Clusters

S. Pal, Deepak Kumar, S. Krishnamurty, 2017 .

Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction

S. Pal, S. Krishnamurty, B. Kulkarni, 2010 .

Discerning Site Selectivity on Graphene Nanoflakes Using Conceptual Density Functional Theory Based Reactivity Descriptors

K. Phani, S. Krishnamurty, M. A. Nazrulla, 2014 .

Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches.

Krati Joshi, S. Krishnamurty, Shubham Kumar, 2019, Journal of hazardous materials.

Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters

Ravi Kumar, S. Krishnamurty, Ashakiran Maibam, 2022, ACS omega.

Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si6.

S. Krishnamurty, M. A. Nazrulla, 2016, The Journal of chemical physics.

Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters

R. Babarao, S. Krishnamurty, Ashakiran Maibam, 2023, Applied Surface Science.

Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors.

S. Krishnamurty, Ashakiran Maibam, 2021, Journal of colloid and interface science.

Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C

S. Krishnamurty, M. Dar, Ashakiran Maibam, 2021, Materials Advances.

Dinitrogen Activation on Graphene Anchored Single Atom Catalysts: Local Site Activity or Surface Phenomena

S. Krishnamurty, K. Selvaraj, Ashakiran Maibam, 2019, The Journal of Physical Chemistry C.

N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support.

S. Pal, Deepak Kumar, S. Krishnamurty, 2016, Physical chemistry chemical physics : PCCP.

Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting

Krati Joshi, S. Krishnamurty, Ashakiran Maibam, 2021 .

Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study

D. Salahub, A. Goursot, S. Krishnamurty, 2013 .

Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations

S. Krishnamurty, C. P. Singh, Nikhil S. Samudre, 2022, Molecular Simulation.

Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study

S. Krishnamurty, C. P. Singh, P. Samal, 2021, Theoretical Chemistry Accounts.

D‐A‐D‐based Unsymmetrical Thiosquaraine Dye for the Dye‐Sensitized Solar Cells †

K. Krishnamoorthy, S. Krishnamurty, N. Jayaraj, 2022, Photochemistry and photobiology.

Tantalum based single, double and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: A comparative DFT investigation

M. Dixit, S. Krishnamurty, M. Dar, 2021, Catalysis Science & Technology.

Enhanced photocatalytic properties of a chemically modified blue phosphorene

S. Krishnamurty, Ashakiran Maibam, P. Samal, 2021, RSC advances.

DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)

J. Devoisselle, D. Salahub, A. Goursot, 2008, 0806.0774.

Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels

Krati Joshi, S. Krishnamurty, Ashakiran Maibam, 2021 .

Density functional investigation of the interaction of acetone with small gold clusters.

Vaishali Shah, S. Krishnamurty, S. Shetty, 2007, The Journal of chemical physics.

An effective polysulfide trapping polar interlayer for high rate Li–S batteries

S. Krishnamurty, Kalaiselvi Nallathamby, Saravanan Karuppiah, 2019, Journal of Materials Chemistry A.

Understanding the Stability of an Unprecedented Si–Be Bond within Quantum Confinement

Krati Joshi, S. Krishnamurty, A. H. Maneri, 2023, ACS omega.

Role of Chemical Structure of Support in Enhancing the Catalytic Activity of a Single Atom Catalyst Toward NRR: A Computational Study

S. Krishnamurty, Thillai Govindaraja Senthamaraikannan, Selvaraj Kaliaperumal, 2021, Frontiers in Chemistry.

Molecular dynamics simulations of H2O with sites of CuI-FAU and CuII-FAU

T. Heine, A. Goursot, S. Krishnamurty, 2005 .

High rate, high temperature, dendrite free plating/stripping of Li in 3-dimensional honeycomb boron carbon nitride to realize an ultrastable lithium metal anode

M. Shelke, Apurva Patrike, Indrapal Karbhal, 2023, Journal of Energy Storage.

Theoretical Modeling of a Copper Site in a Cu(II)−Y Zeolite

A. Goursot, B. Coq, S. Krishnamurty, 2001 .

Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study

S. Krishnamurty, Chandrodai Pratap Singh, Bhavana R. Shivankar, 2023, Applied Surface Science.

Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method

S. Pal, S. Krishnamurty, D. Mishra, 2011 .

Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine).

J. Devoisselle, D. Salahub, A. Goursot, 2008, The journal of physical chemistry. B.

Graphene-based frustrated Lewis pairs as bifunctional catalysts for CO2 reduction via the dissociative chemisorption of molecular H2: a periodic density functional perspective

S. Krishnamurty, Thillai Govindaraja Senthamaraikannan, Selvaraj Kaliaperumal, 2021 .

A Durable Metalloporphyrin 2D‐Polymer for Photocatalytic Hydrogen and Oxygen Evolution from River and Sea Waters

S. S. Babu, S. Krishnamurty, K. C. Ranjeesh, 2021 .

Ab initio molecular dynamical investigation of the finite temperature behavior of the tetrahedral Au19 and Au20 clusters.

M. Ford, S. Krishnamurty, D. Kanhere, 2006, The journal of physical chemistry. A.

Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au 19 and Au 20 Clusters

S. Krishnamurty, D. Kanhere, G. Shafai, 2014 .

Lipid thermodynamics: melting is molecular.

J. Devoisselle, D. Salahub, A. Goursot, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

The Local Hard−Soft Acid−Base Principle: A Critical Study

S. Pal, S. Iwata, S. Krishnamurty, 1997 .

Can Li Atoms Anchored on Boron and Nitrogen Doped Graphene Catalyze Dinitrogen Molecule to Ammonia? A DFT Study.

S. Krishnamurty, K. Selvaraj, P. Samal, 2023, Chemphyschem : a European journal of chemical physics and physical chemistry.

Catalyst-Assisted Selective Vinylation and Methylallylation of a Quaternary Carbon Center Using tert-Butyl Acetate.

A. Pandey, S. Krishnamurty, B. Gnanaprakasam, 2023, The Journal of organic chemistry.

Functionalized Mo2BX

S. Krishnamurty, A. Shukla, Gautam Sharma, 2023, Applied Surface Science.

Chemical Bridge-Mediated Heterojunction Electron Transport Layers Enable Efficient and Stable Perovskite Solar Cells.

Seok‐In Na, S. Krishnamurty, Sushil S. Sangale, 2023, ACS applied materials & interfaces.

Lewis Acid-Catalyzed Chemodivergent and Regiospecific Reaction of Phenols with Quaternary Peroxyoxindoles.

S. Krishnamurty, B. Gnanaprakasam, Moseen A. Shaikh, 2022, The Journal of organic chemistry.

Aniline and Indoline Donors Based Far‐Red Active Unsymmetrical Squaraine Dyes for Dye Sensitized Solar Cells

K. Krishnamoorthy, S. Krishnamurty, Jayaraj Nithyanandhan, 2023, ChemPhotoChem.

Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis

K. Krishnamoorthy, S. Krishnamurty, Bhavana R. Shivankar, 2024, Catalysis Science & Technology.

Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study

S. Krishnamurty, Chandrodai Pratap Singh, Pragnya Paramita Samal, 2024, Computational and Theoretical Chemistry.

Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction

S. Krishnamurty, K. Selvaraj, M. Dar, 2024, International Journal of Hydrogen Energy.

Shape-Controlled MoO3/MnOx Nanocatalyst for the Selective Synthesis of 2-Phenylquinoxaline Drug Motifs

P. Choudhary, V. Krishnan, S. Krishnamurty, 2023, ACS Applied Nano Materials.

Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Position of the Anchoring Group Controls the Orientation and Self-Assembly of Sensitizers on the TiO2 Surface and Modulates Its Flat Band Potential

K. Krishnamoorthy, S. Krishnamurty, Jayaraj Nithyanandhan, 2020 .

Density Functional Investigation of Relativistic Effects on the Structure and Reactivity of Tetrahedral Gold Clusters

S. Pal, S. Krishnamurty, H. De, 2009 .

Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study

S. Krishnamurty, Pranav Khadilkar, Nikhil S. Samudre, 2024, Journal of Energy Storage.