Single Molecular Science  laboratory



1. Quantum Circuit Rules for Molecular Electronic Systems: Where Are We Headed Based on the Current

           Understanding of  Quantum Interference, Thermoelectric, and Molecular Spintronics Phenomena?  

           Abhishek Aggarwal, Veerabhadrarao Kaliginedi*, and Prabal K. Maiti*

           Nano Letters, DOI: 10.1021/acs.nanolett.1c02390.(link to the article)






2.  Modulating the Charge Transport in Metal│Molecule│Metal Junctions via Electrochemical Gating

Anas Akhtar#, Umar Rashid#, Charu Seth#, Sunil Kumar, Peter Broekmann, Veerabhadrarao Kaliginedi*

# These authors contributed equally

Electrochimica Acta 2021, 138540, to the article)


3.  Fine-tuning the DNA conductance by intercalation of drug molecules.

Abhishek Aggarwal, Anil Kumar Sahoo, Saientan Bag, Veerabhadrarao Kaliginedi, Manish Jain, and Prabal K. Maiti*

Phys. Rev. 2021, E 103, 032411. DOI: (link to the article)      

                       Figure 2



Publications prior to IISc:

  1.  Probing the chemical state of tin oxide NP catalysts during CO2 electroreduction: A complementary operando approach.

Dutta, A.,  Kuzume, A., Kaliginedi, V., Rahaman, M.,  Sinev, I.,  Ahmadi, M., Cuenya, B.R., Vesztergom, S., Broekmann, P.

Nano Energy. 2018, 53, 828-840. DOI: 10.1016/j.nanoen.2018.09.033


  2.  Humidity-controlled rectification of ruthenium-complex molecular junctions.

Atesci, H., # Kaliginedi, V.,#* Celis Gil, J.A.,  Ozawa, A., Thijssen, J., Broekmann, P., Haga, M., van der molen, S.J.*

Nature Nanotechnology. 2018, 13, 117-121. DOI: 10.1038/s41565-017-0016-8

# Equal contribution with first author and * Corresponding author

Featured in several science news web pages:,,,, etc

Significant publication: This paper demonstrates the one of the first example of Switchable molecular diode with very high

rectification ratio >103 at 0.9V.


 3.   Stable anchoring chemistry for room temperature charge transport through graphite-moleculecontacts.

Rudnev, AV.,# Kaliginedi, V.,#* Droghetti, A., Ozawa, A., Kuzume, A.,  Haga, M., Broekmann, P., Rungger, I.*.

           Science Advances. 2017, 3(6). DOI: 10.1126/sciadv.1602297.

(# Equal contribution with first author and * Corresponding author)

Featured in several science news web pages:,,, etc.

Significant publication: This paper demonstrates the importance of anchoring group chemistry in measuring the conductance through

Graphite/Molecule interface at single molecule level.


 4.   Modulation of Excess Electron Transfer through LUMO Gradients in DNA Containing Phenanthrenyl Base surrogates.

Roethlisberger, P., Kaliginedi, V., Leumann, C.J.

  Chem. Eur. J. 2017, 23, 2022–2025. DOI: 10.1002/chem.201605846

  (Highlighted as “Hot paper”)


 5.   Conductance in a Bis-Terpyridine Based Single Molecular Breadboard Circuit.

Seth, C.,# Kaliginedi, V.,#* Suravarapu, S., Reber, D., Hong, W., Wandlowski, Th., Lafoet, F.,  Broekmann, P., Royal, G.,*

Venkatramani, R.*

Chem. Sci. 2017, 8, 1576 – 1591. DOI: 10.1039/C6SC03204D

(# Equal contribution with first author and * Corresponding author)

Significant publication: This paper demonstrates the first example of molecular breadboard circuit at single molecule level.


 6.   Synthesis and Single-Molecule Conductance Study of Redox Active Ruthenium Complexes with Pyridyl and

      Dihydrobenzo[b]thiophene  Anchoring Groups.

Ozawa, H.,# Baghernejad, M.,# Al-Owaedi, OA., #* Kaliginedi, V., #* Nagashima, T., Ferrer, J., Wandlowski, Th., García-Suárez,

VM., Broekmann, P., Lambert, CJ., Haga, M.*:

Chem. Eur. J. 2016, 22, 12732 –12740. DOI: 10.1002/chem.201600616

 (# Equal contribution with first author and * Corresponding author)


 7.   Layer-by-layer scalable redox-active ruthenium-based molecular multilayers for electrochemical  applications and beyond.

Kaliginedi, V.,* Ozawa, H., Kuzume, A.,* Sivarajakumar, M., Pobelov, I.., Kwon, N-H., Mohos, M., Broekmann, P., Fromm, K, M.,* 

Haga, M-a., * Wandlowski, Th.

           Nanoscale. 2015, 7, 17685-17692. DOI: 10.1039/C5NR04087F

Corresponding author and this paper is highlighted as “back cover page of the journal”)

Significant publication: This paper demonstrates application of layer by layer grown molecular (ruthenium complex) multilayers

application in energy storage application.


 8.   Exploitation of desilylation chemistry in tailor-made functionalization on diverse surfaces.

Fu, Y., Chen, S.,  Kuzume, A.,  Rudnev, A.,  Huang, C.,  Kaliginedi, V., Baghernejad, M., Hong, W., Wandlowski, Th., Decurtins, S.,

Liu, S.X

Nature Commun. 2015, 6, 6403. DOI: 10.1038/ncomms7403 


 9.   A quantum circuit rule for interference effects in single-molecule electrical junctions.

Manrique, D.Z., Huang, C., Baghernejad, M., Zhao, X., Al-Owaedi., O., Sadeghi, H., Kaliginedi, V., Hong, W., Gulcur, M.,

Wandlowski, Th., Bryce, M.R., Lambert, C.:

           Nature Commum. 2015, 6, 6389. DOI: 10.1038/ncomms7389  


 10.  Highly-effective gating of single-molecule junctions: an electrochemical approach.

Baghernejad, M., Manrique, D.Z., Li, C., Pope, Th., Zhumaev, U., Pobelov, I., García, P.M., Kaliginedi, V., Vesztergom, S., Huang,

C., Hong, W., Lambert, C., Wandlowski, Th.

           Chem. Comm. 2014, 50, 15975-15978. DOI: 10.1039/C4CC06519K


 11.  Electrochemical Control of Single-Molecule Conductance by Fermi-Level Tuning and Conjugation Switching.

Baghernejad, M., Zhao, X., Ørnsø, K.B., Füeg, M., García, P.M., Rudnev, A.V., Kaliginedi, V., Vesztergom, S., Huang, C., Hong, W.,

Broekmann, P., Wandlowski, Th., Thygesen, K.S., Bryce, M.R

J. Am. Chem. Soc. 2014,36, 17922−17925. DOI: 10.1021/ja510335z


 12.  Electrochemical CO2 Reduction–A Critical View on Fundamentals, Materials and Applications.

Durst, J., Rudnev, A., Dutta, A., Fu, Y., Herranz, J., Kaliginedi, V., Kuzume, Permyakova, AA., Paratcha, Y., Broekmann, P., Schmidt,


  Chimia. 2015, 69, 769-776. DOI: 10.2533/chimia.2015.769


 13.  Promising anchoring groups for single-molecule conductance measurements.

Kaliginedi, V.,*  Rudnev, A.V ., Moreno García, P., Baghernejad, M.,  Huang, C.,  Hong W.J., Wandlowski, Th.

           Phys.Chem. Chem. Phys. 2014, 16, 23529-23539. DOI: 10.1039/C4CP03605K

           (*Corresponding author)


 14.  Charge Transport in Photoswitchable Dimethyldihydropyrene type Single-Molecule Junctions.

Roldan, D#., Kaliginedi.V#., Cobo, S., Kolivoska, V., Bucher, C., Hong, W.J., Royal, G., Wandlowski, Th.

           J. Am. Chem. Soc. 2013, 135, 5974–5977. DOI: 10.1021/ja401484j

           (# Equal contribution with first author and this paper is highlighted in JACS spotlight)

Significant publication: This paper demonstrates the photothermal single molecular switch with very high ON/OFF ratio >104.


 15.  Single-Molecule Conductance of Functionalized Oligoynes: Length Dependence and Junction Evolution.

Moreno-Garcia, P., Gulcur, M., Manrique, D. Z., Pope, T., Hong, W., Kaliginedi, V., Huang, C., Batsanov, A. S., Bryce, M. R.,

Lambert, C. J., Wandlowski, Th.

 J. Am. Chem. Soc. 2013, 135, 12228−12240. DOI: 10.1021/ja4015293


 16.  Electron transport through catechol-functionalized molecular rods.

Kolivoska, V., García, P.M., Kaliginedi, V., Hong, W.J., Mayor, M., Weibel, N., Wandlowski, Th.

  Electrochim. Act. 2013, 110, 709 – 717. DOI: 10.1016/j.electacta.2013.02.003


 17. Correlations between molecular structure and single junction conductance: a case study with OPE-type wires.

 Kaliginedi, V., P. Moreno-Garcia, Valkenier H., Hong W.J., García-Suárez V.M., Buiter, P., Otten, JLH., Hummelen, JC., Lambert,

C.J., Wandlowski, Th.:

  J. Am. Chem. Soc.2012, 134, 5262-5275. DOI: 10.1021/ja211555x

Significant publication: This paper demonstrates correlation between molecular structure and single molecular conductance.


 18. Trimethylsilyl terminated oligo (phenylene ethynylene)s: an approach to single-molecule junctions with covalent AU-C σ-bonds.

Hong W.J., Li H., Liu, Shi-Xia., Fu, Y., Li, J., Kaliginedi, V., Decurtins, S., Wandlowski, Th.

           J. Am. Chem. Soc. 2012, 134, 19425–19431. DOI: 10.1021/ja307544w


 19.  Kinetic parameters of OH radical reaction with CH3OCH2F (HFE-161) in the temperature range of 200 – 400 K:         Transition

state theory and ab intio calculations.

Kaliginedi, V., Ali, M., Rajakumar, B.

 Int. J. Quant. Chem. 2012, 112, 1066–1077. DOI: 10.1002/qua.23075

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