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• Enhancement of SERS effect in Graphene-Silver hybrids

       V. Kaushik, H. L. Kagdada, Dheeraj K. Singh, S. Pathak

       Applied Surface Science, 574, 151724, (2022). DOI: 10.1016/j.apsusc.2021.151724

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• An ionic hydrogel with stimuli-responsive, self-healable and injectable characteristics for the targeted and sustained delivery of doxorubicin in the treatment of breast cancer

       M. Kuddushi, D. K Pandey, Dheeraj K Singh, J. Mata, N. Malek

       Materials Advances, 3, 632-646 (2022). DOI:10.1039/D1MA00835H 

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• A comprehensive multidisciplinary investigation on CO2 capture from diesel engine

       P. Kumar, D. K. Pandey, A. K. Parwani, Dheeraj K. Singh 

       Environmental Science and Pollution Research, (2021). DOI: 10.1007/s11356-021-17812-9 

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• Understanding the fundamental interaction mechanism of hazardous gases and imidazolium based ionic liquids for efficient gas adsorption

       P. Sanchora, D. K Pandey, H. L. Kagdada, and Dheeraj K Singh

       Chemical Engineering Science, 247, 117031, (2022). DOI: https://doi.org/10.1016/j.ces.2021.117031

                                                                           

                                                                         2021

• Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction

       D. K. Pandey, H. L. Kagdada, A Materny and Dheeraj K Singh

       Journal of Physical Chemistry A, 125, 2653-2665, (2021). DOI: https://doi.org/10.1021/acs.jpca.0c10912

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• Strong-field ionization of polyatomic molecules: ultrafast H atom migration and bond formation in the photodissociation of CH3OH

       R. Das, D. K. Pandey, V. Nimma, P. Madhusudhan, P. Bhardwaj, P. Chandravanshi, M. Shameem KM, Dheeraj K Singh, R. K. Kushawaha

       Faraday Discussions, 228, 432-450 (2021). DOI: https://doi.org/10.1039/D0FD00129E

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• Book: Modern Techniques of Spectroscopy: Basics, Instrumentation, and Applications

        Editors: Dheeraj K Singh, M. Pradhan, A. Materny

        In Series: Progress in Optical Science and Photonics, 13 (2021), ISBN: 978-981-336-084-6, Springer Nature, View here

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• Book Chapter: Overview of Raman Spectroscopy: Fundamental to Applications

     D. K Pandey, H. L. Kagdada, P. Sanchora, Dheeraj K Singh

       In the book, Modern Techniques of Spectroscopy: Basics, Instrumentation, and Applications (2021), 145-184, Springer Nature

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• Hybrid structure of ionic liquid and ZnO nano clusters for potential application in dye-sensitized solar cells

       D. K. Pandey, H. L. Kagdada, A Materny and Dheeraj K Singh

       Journal of Molecular Liquids, 322, (2021). DOI: 10.1016/j.molliq.2020.114538

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2020

• A rare hetero-bimetallic Zn (II)/Ca (II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity

       D. Majumdar, D. Das, S. Nag, M. Bhattacharyya, Dheeraj K Singh, D. Parai, K. Bankura, D. MishraRoo

       Journal of Molecular Structure, 1222, 128951, (2020). DOI:10.1016/j.molstruc.2020.128951

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• Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study

       B Roondhe, V Sharma, H. L. Kagdada, Dheeraj K Singh, T S Dasgupta and R Ahuja

       Applied Surface Science, 533, 147513, (2020). DOI:10.1016/j.apsusc.2020.147513

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• Hybrid structure of ionic liquid and ZnO nano clusters for potential application in dye-sensitized solar cells

       D. K. Pandey, H. L. Kagdada, A Materny and Dheeraj K Singh

       Journal of Molecular Liquids, 322, (2020). DOI: 10.1016/j.molliq.2020.114538

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• Rashba Splitting in Two Dimensional Hybrid Perovskite Materials for High Efficient Solar and Heat Energy Harvesting

       H. L. Kagdada, S. K. Gupta, S. Sahoo and Dheeraj K Singh

       Journal of Physical Chemistry Letters, 11, 7679-7686, (2020). DOI:10.1021/acs.jpclett.0c01858

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• Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids

       P. Sanchora, D. K. Pandey, H. L. Kagdada, A Materny and Dheeraj K Singh

       Physical Chemistry Chemical Physics, 22, 17687-17704, (2020). DOI:https://doi.org/10.1039/D0CP01686A

 

• Strain induced enhancement in thermoelectric power factor of ZrTe2

       H. L. Kagdada, V. Sharma, P. K. Jha and Dheeraj K Singh

       AIP Conference Proceedings, 2265, 030463, (2020) DOI:https://doi.org/10.1063/5.0017122

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• Pressure-induced first order phase transition in bulk GeSe

       H. L. Kagdada, P. K. Jha, P. Śpiewak, K. J. Kurzydłowski and Dheeraj K. Singh

       Journal of Applied Physics 127, 175104, (2020). DOI: 10.1063/1.5139952.

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• Adsorption of toluene-3,4-dithiol on silver islands investigated by surface-enhanced Raman spectroscopy

       Julian Plaickner, Eugen Speiser, Sandhya Chandola,  Norbert Esser and Dheeraj K. Singh

       Journal of Raman Spectroscopy 51, 1–7, (2020). DOI: 10.1002/jrs.5843.

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• DFT investigations of linear Zn3-type complex with compartmental N/O-donor Schiff base: Synthesis, characterizations, crystal structure, fluorescence and molecular docking

       D. Majumdar, T. kumarpal, Dheeraj K. Singh, D. K. Pandey D. Parai,  K. Bankura and D. Mishra

       Journal of Molecular Structure, 1209, 127936, (2020). DOI: 10.1016/j.molstruc.2020.127936

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• Impact of water on the hydrogen bonding between halide‐based ion‐pairs investigated by Raman scattering and density functional theory calculations

        D. K. Pandey, P. Sanchora, D. Rana, P Donfack, A Materny and Dheeraj K Singh

        Journal of Raman Spectroscopy, 51, 147-164, (2020). DOI: 10.1002/jrs.5755

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2019

• Advances in the experimental and theoretical understanding of antibiotic conjugated gold nanoparticles for antibacterial applications

       P. Khandelwal, Dheeraj K. Singh and P. Poddar

       Chemistry Select, 4, 6719-6738, (2019). DOI: 10.1002/slct.201900083

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• Vibrational Spectroscopy of CO2 in 1-Ethyl-3-Methylimidazolium Ethyl Sulfate Ionic Liquid: A Quantum Chemical Approach

       D. K. Pandey, P. Sanchora, Dheeraj K. Singh

       Advances in Spectroscopy: Molecules to Materials, 353-367 (2019), DOI: 10.1007/978-981-15-0202-6_27

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• Trapping Melamine with Pristine and Functionalized Graphene Quantum Dots: DFT and SERS Studies

       V. Sharma, H.L. Kagdada, Dheeraj K. Singh, P.K. Jha

       Advances in Spectroscopy: Molecules to Materials, 441-451 (2019). DOI: 10.1007/978-981-15-0202-6_35

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• Heterometallic Zn(II)-K(I) complex with salen-type Schiff-base ligand: Synthesis, crystal structure, solid-state photoluminescent property and theoretical study

       D. Majumdar, S. Dey, D. Das, Dheeraj K. Singh, S. Das, K. Bankura and D. Mishra

       Journal of Molecular Structure, 1185, 112-120, (2019). DOI: 10.1016/j.molstruc.2019.02.092

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• Impact of size and electronegativity of halide anions on hydrogen bonds and properties of 1-Ethyl-3-methylimidazolium-based ionic liquids

       P. Sanchora, D. K. Pandey, D. Rana, A. Materny and Dheeraj K. Singh

       Journal of Physical Chemistry A, 123, 4948-4963, (2019).DOI: 10.1021/acs.jpca.9b04116

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• Interplay of Different Moieties in the Binary System 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate/Water Studied by Raman Spectroscopy and Density Functional Theory Calculations

       Dheeraj K Singh, P. Donfack, B. Rathke, J. Kiefer and A. Materny

       Journal of Physical Chemistry B, 123, 4004-4016, (2019).DOI: 10.1021/acs.jpcb.9b00066

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2017

• Bi-Axial Growth Mode of Au–TTF Nanowires Induced by Tilted Molecular Column Stacking

       Y. Xing, E. Speiser, Dheeraj K. Singh, P. S. Dittrich and N. Esser

        Journal of Physical Chemistry C, 121, 23200-23206, (2017). DOI : 10.1021/acs.jpcc.7b05924

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2016

• Molecular structure and interactions in the ionic liquid 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate

       Dheeraj K. Singh, B. Rathke, J. Kiefer and A. Materny

       Journal of Physical Chemistry A, 120, 6274-6286, (2016). DOI: 10.1021/acs.jpca.6b03849

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• Raman spectroscopic study on alkyl chain conformation in 1-Butyl-3-methylimidazolium ionic liquids and their aqueous mixtures

       Dheeraj K. Singh, S. Cha, D. Nam, H. Cheong, S. Joo and D. Kim,

       Chem Phys Chem, 17, 3040-3046, (2016). DOI: 10.1002/cphc.201600485

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2015

• Study of the nucleation and growth of antibiotic labeled Au NPs and blue luminescent Au8 quantum clusters for Hg2+ ion sensing, cellular imaging and antibacterial applications

       P. Khandelwal, Dheeraj K Singh, S. Sadhu and P. Poddar

       Nanoscale, 7, 19985-20002, (2015). DOI : 10.1039/C5NR05619E

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• Monitoring potential molecular interactions of adenine with other amino acids using Raman spectroscopy and DFT modeling

       S. Singh, P. Donfack, S.K. Srivastava, Dheeraj K. Singh A. Materny, B.P. Asthana and P.C. Mishra

       Spectrochimica Acta A, 149, 647-655, (2015). DOI: 10.1016/j.saa.2015.04.066

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• Physicochemical characterization of the structure and desorption relationship of tioconazoleassembled gold nanoparticles investigated by density functional theory and Raman spectroscopy

       E. M. Cho, E. Ganbold, Anthu, Dheeraj K. Singh, S.I. Yang, S.Y. Lee and S.W. Joo,

       Colloids & Surface A,  486,  45-52, (2015). DOI: 10.1016/j.colsurfa.2015.09.017

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2014

• Colloidal gold nanoparticle conjugates of gefinitib

       Y. Jinha, Anthu, Dheeraj K. Singh, E. Ganbold, C.M. Lee, Doseok K. and S.W. Joo

       Colloid & Surface B, 123 61-67, (2014). DOI: 10.1016/j.colsurfb.2014.08.021

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• Adsorption and desorption of tyrosine kinase inhibitor erlotinib on gold nanoparticles

       A. N. Lam, J. Yoon, E. Ganbold, Dheeraj K Singh, D. Kim, K. H.Cho, S. J. Son, J. Choo, S. Y. Lee, S. Kim and S. W. Joo

       Colloid & Interface Science, 425, 96-101, (2014). DOI: 10.1016/j.jcis.2014.03.032

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• Detection of mycotoxin Citrinine using silver substrates and Raman spectroscopy

       Dheeraj K. Singh, E. Ganbold, C.M. Lee, S.K. Yang and S.W. Joo

       Journal of Hazardous Material, 265 89– 95, (2014). DOI : 10.1016/j.jhazmat.2013.11.041

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• Hydrogen bonding patterns of acrylamide/water clusters: A microsolvation study probed by Raman and DFT study

       S Singh, S.K. Srivastava and Dheeraj K. Singh

       RSC Advances, 4 , 1761-1774, (2014). DOI: 10.1039/C3RA42707B

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2013

• Modulation of Reaction Kinetics for the Tuneable Synthesis of Gold Nanoparticles and Quantum Clusters: Application of Gold Quantum Clusters as “Turn-Off” Sensing Probes for Sn4+ Ions

       P. Khandelwal, Dheeraj K. Singh, S Sadhu and P. Poddar

       Chem Plus Chem, 79 ,134-142, (2013). DOI: 10.1002/cplu.201300319

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• Studies on phenylmercury (II) complexes of nitrogen-sulfur ligands: Synthesis, spectral, structural characterization, TD-DFT and Photoluminescent properties

       A. Bharti, P Bharati, R Dulare, M.K. Bharty, Dheeraj K. Singh and N.K. Singh  

       Polyhedron, 65 170–180, (2013). DOI: 10.1016/j.poly.2013.08.032

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• Study of Hydration of Sarcosine, Formation of Its Zwitterion and Their Different Oligomers in Aqueous Media: A Raman Spectroscopic and Theoretical Study

       P. Sharma, Dheeraj K. Singh, B.P. Asthana, P.C. Mishra and R.K. Singh

        Spectrochimica Acta A 116,  74–83, (2013). DOI: 10.1016/j.saa.2013.06.041

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• Interactions between Antifungal Drug Myclobutanil and Gold Nanoparticles in Penicillium digitatum Investigated by Surface-Enhanced Raman Scattering

       E. Cho, Dheeraj K. Singh, E. Ganbold, C.M. Lee, S.K. Yang, and S.W. Joo

       Applied Spectroscopy 68 307-314, (2013). DOI: 10.1366/13-07084

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• Surface-Enhanced Raman Scattering and density functional theory calculations of a thiabedazole fungicide on Ag and Au nanoparticles

       Dheeraj K. Singh, E Cho, E Ganbold, CM Lee, S.K. Yang and S.W. Joo

        Journal of Molecular Structure 1049, 464–472, (2013). DOI: 10.1016/j.molstruc.2013.06.060

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• In situ synthesis and surface functionalization of gold nanoparticles with curcumin and their antioxidant properties: an experimental and density functional theoretical investigation

       Dheeraj K. Singh, R. Jagannathan, P. Khandelwal, P. Abraham and P. Poddar

        Nanoscale, 5 , 1882, (2013). DOI: 10.1039/C2NR33776B

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• Raman scattering and DFT calculations used for analyzing the structural features of DMSO in water and methanol

       S. Singh, S.K. Srivastav and Dheeraj K. Singh

       RSC Advances, 3,  4381-4390, (2013). DOI: 10.1039/C3RA22730H

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2012

• Modeling the weak hydrogen bonding of Pyrrol with dichlromethane: Raman and DFT study.

       Dheeraj K. Singh, B.P. Asthana and S.K. Srivastava

        Journal Molecular Modeling, 18, 3541-3552, (2012). DOI: 10.1007/s00894-012-1355-x

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2011

• Inter–molecular hydrogen bonding in the binary mixture [(C2H5)2C=O + CH3OH] probed by polarized Raman measurements and DFT calculations

       Dheeraj K. Singh, S.K. Srivastava, P. Raghuvansh, R.K. Singh and B.P. Asthana

       Vibrational Spectroscopy 56 34–41, (2011). DOI: 10.1016/j.vibspec.2011.02.011

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• Study of hydrogen bonding patterns of a pharmaceutically active drug molecule paraldehyde: A Raman and DFT study

       S. Singh, Dheeraj K. Singh, S.K. Srivastava and B.P. Asthana

       Zeitschrift für Physikalische Chemie 225 ,723-740, (2011). DOI: 10.1524/zpch.2011.0084

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• Clusters of acrylonitrile in methanol / ethanol: A structure – spectra correlation by quantum chemical and polarized Raman study

       Dheeraj K. Singh, S.K. Srivastava and B.P. Asthana

       Chemical Physics 380, 24-33, (2011). DOI: 10.1016/j.chemphys.2010.11.012

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• Vibrational study of fluorobenzene and its solvation with methanol via polarized Raman measurements and quantum chemical calculations

        S. Singh, Dheeraj K. Singh, S.K. Srivastava and B.P. Asthana

        Vibrational Spectroscopy 56 26–33, (2011). DOI: 10.1016/j.vibspec.2010.08.011

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• Self-association and hydrogen bonding of propionaldehyde in binary mixtures with water and methanol investigated by concentration dependent polarized Raman study and DFT calculations

       Dheeraj K. Singh, S.K. Srivastava, S. Schlücker, R.K. Singh, B.P. Asthana

       Journal of Raman Spectroscopy 42 , 851–858, (2011). DOI: 10.1002/jrs.2779

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• Hydrogen bonding in different pyrimidine/methanol clusters probed by polarized Raman spectroscopy and DFT calculations

       Dheeraj K. Singh, S. Mishra, A.K. Ojha, S.K. Srivastava, S. Schlücker, B.P. Asthana, J. Popp and R.K. Singh

       Journal of Raman Spectroscopy 42 , 667–675, (2011). DOI: 10.1002/jrs.2744

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2010

• Raman and DFT study of polar ν(C≡N) and non-polar ν(C–H) modes of acetonitrile in aqueous Ag nano-colloids

        S. Mishra, Dheeraj K. Singh, A.K. Ojha, B.P. Asthana and R.K. Singh

        Spectrochimica Acta A, 77 ,559-565, (2010).DOI:  10.1016/j.saa.2010.04.011

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• Self‐association and Hydrogen Bonding of Propionaldehyde in Binary Mixtures with Water and Methanol:A Concentration dependent Raman and DFT Study

       S. K. Srivastava, Dheeraj K. Singh, S. Schlücker and B. P. Asthana

       AIP Conference Proceedings 1267, 902 (2010). DOI: 10.1063/1.3482880

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2008

• Raman and DFT study of hydrogen-bonded 2- and 3-chloropyridine with methanol

       Deepa Singh, K. Vikram, Dheeraj K. Singh, R.K.Singh and W. Kiefer

       Journal of Raman Spectroscopy 39 ,1423-1432, (2008). DOI: 10.1002/jrs.2015

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• Vibrational study of thiophene and its solvation in two polar solvents, DMSO and methanol by Raman spectroscopy combined with ab initio and DFT calculations

       Dheeraj K. Singh, S.K. Srivastava, A.K. Ojha and B.P. Asthana

       Journal of Molecular Structure 892 , 384-391 , (2008).DOI: 10.1016/j.molstruc.2008.06.008

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• pH dependent Raman study of pyrrole and its vibrational analysis using DFT calculations

       Dheeraj K. Singh, S.K. Srivastava, A.K. Ojha, and B.P. Asthana

       Spectrochimica Acta A,  71, 823-829, (2008). DOI: 10.1016/j.saa.2008.02.032