Single Molecular Science Laboratory

Recent Publications

Chemistry of the Au–Thiol Interface through the Lens of Single-Molecule Flicker Noise Measurements


Umar Rashid, William Bro-Jørgensen, KB Harilal, PA Sreelakshmi, Reetu Rani Mondal, Varun Chittari Pisharam, Keshaba N. Parida*, K. Geetharani*, Joseph M. Hamill*, and Veerabhadrarao Kaliginedi*

J. Am. Chem. Soc. 2024, 146, 13, 9063–9073

#Highlighted as JACS front Cover

2. ​Do quantum interference effects manifest in acyclic aliphatic molecules with anchoring groups?

Ravinder Kumar, Charu Seth, * Ravindra Venkatramani, * and Veerabhadrarao Kaliginedi *

Nanoscale, 2023, 15, 15050-15058.

3. ​A conceptual framework for designing and analyzing complex molecular circuits

Ravinder Kumar, Charu Seth, Veerabhadrarao Kaliginedi, and Ravindra Venkatramani*

J. Mater. Chem. C, 2023, 11, 14680-14694.

4. Dithienylethene-Based Single Molecular Photothermal Linear Actuator

Umar Rashid, Elarbi Chatir, Leonardo Medrano Sandonas, PA Sreelakshmi, Arezoo Dianat, Rafael Gutierrez*, Gianaurelio Cuniberti, Saioa Cobo*,  Veerabhadrarao Kaliginedi*

Angew. Chem. Int. Ed. 2023, 62, e202218767.

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

Quantum Circuit Rules for Molecular Electronic Systems: Where Are We Headed Based on the Curren Understanding of  Quantum Interference, Thermoelectric, and Molecular Spintronics Phenomena?


Nano Lett. 2021, 21, 20, 8532–8544.

6.  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.

6. ​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.

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. # Equal contribution with first author and * Corresponding authorFeatured in several science news web pages:,,,, etcSignificant publication: This paper demonstrates the one of the first example of Switchable molecular diode with very highrectification ratio >103 at 0.9V.  
DOI: 10.1038/s41565-017-0016-8

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). .(# 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 throughGraphite/Molecule interface at single molecule level.  
DOI: 10.1126/sciadv.1602297

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. (Highlighted as “Hot paper”)
DOI: 10.1002/chem.201605846    

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. (# Equal contribution with first author and * Corresponding author)Significant publication: This paper demonstrates the first example of molecular breadboard circuit at single molecule level.  
DOI: 10.1039/C6SC03204D

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.  (# Equal contribution with first author and * Corresponding author)  
DOI: 10.1002/chem.201600616

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. 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) multilayersapplication in energy storage application.  
DOI: 10.1039/C5NR04087F

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.XNature 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.RJ. 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,Th.  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.            (*Corresponding author)  
DOI: 10.1039/C4CP03605K

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.           (# 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.  
DOI: 10.1021/ja401484j 

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. Significant publication: This paper demonstrates correlation between molecular structure and single molecular conductance.
 DOI: 10.1021/ja211555x

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:         Transitionstate theory and ab intio calculations.Kaliginedi, V., Ali, M., Rajakumar, B. Int. J. Quant. Chem. 2012, 112, 1066–1077. 
DOI: 10.1002/qua.23075