Associate Professor, Chemistry & Assistant Dean (Research)

Dr Mahesh Kumar Ravva 

Department of Chemistry

Interests

  1. Understanding the nature of non-covalent interactions
  2. Design and development of energy storage materials
  3. Design of novel materials for organic electronics

Faculty Details

Education

2005

Kakatiya University
India
Bachelors

2008

Pondicherry University
India
Masters

2014

CSIR-Central Leather Research Institute
Ph.D.

Experience

  • Oct, 2017 to Present, Assistant Professor | SRM University-AP, Amaravati, India.
  • 2014 to 2017, Postdoctoral Research Associate | King Abdullah University of Science and Technology, Saudi Arabia.
  • 2013 to 2014, Postdoctoral Research Associate | Georgia Institute of Technology, USA.

Research Interest

  • My research work mainly focuses on computational materials science, that is, I use electronic structure methods as a tool to investigate the electronic properties of novel functional materials. My research activities directed towards the design and development of novel molecules and materials for organic electronic devices. Besides, I am also studying the nature of weak interactions in prototype molecular systems to determine their strength.

Awards & Fellowships

  • 2017 - DST-INSPIRE Faculty Award – Department of Science and Technology, India
  • 2008 - Junior Research Fellowship Awarded by CSIR-UGC, New Delhi, India

Publications

  • Choppella, S.; Haseena, S.; Kumar Ravva, M. Computational Design of Efficient Corannulene-Based Non-Fullerene Acceptors for Organic Solar Cells Applications. Journal of Photochemistry and Photobiology A: Chemistry 2024, 448. https://doi.org/10.1016/j.jphotochem.2023.115332.
  • Majji, M.; Abzal, S. M.; Jacob, N.; Maiti, P.; Choppella, S.; Ravva, M. K.; Maram, P. S.; Ghosh, S.; Dash, J. K.; Motapothula, M. Efficient Photocatalytic Green Hydrogen Production Using Crystalline Elemental Boron Nanostructures under Visible Light. International Journal of Hydrogen Energy 2024, 56, 338–347. https://doi.org/10.1016/j.ijhydene.2023.12.113.
  • Choppella, S.; Paramasivam, G.; Sambasivam, S.; Ravva, M. K. Understanding the Stability of π-Conjugated Diradicaloid Organic Molecules. Journal of Electronic Materials 2023, 52 (3), 1681–1690. https://doi.org/10.1007/s11664-022-10082-2.
  • Ramya, K.; Mukhopadhyay, S.; Ravva, M. K. A DFT Study on the Relationship Between Molecular Structure and Electron Transport in Molecular Junctions. Journal of Electronic Materials 2023, 52 (3), 1615–1624. https://doi.org/10.1007/s11664-022-09861-8.
  • Haseena, S.; Ravva, M. K. Application of Newly Designed Y-Series Nonfullerene Acceptors for High-Efficient Organic Solar Cells. Advanced Theory and Simulations 2023, 6 (6). https://doi.org/10.1002/adts.202200898.
  • Jacob, J. M.; Samanta, P. K.; Ravva, M. K. Computational Design of Efficient Near-Infrared TADF Emitters with Hot-Exciton Characteristics. New Journal of Chemistry 2023, 47 (22), 10552–10563. https://doi.org/10.1039/d3nj01955a.
  • Kumari, T.; Meena, R.; Giri, L.; Sarma, B.; Angarkhe, P. R.; Jacob, J. M.; Tripathy, J.; Joshi, J.; Ravva, M. K.; Behera, R. K.; Mohapatra, S. K. Synthesis and Structural Investigation of Mononuclear Penta- and Hexa-Coordinated Co Complexes of 8-Hydroxyquinoline Derived Ligands. Journal of Molecular Structure 2023, 1273. https://doi.org/10.1016/j.molstruc.2022.134253.
  • Sivasakthi, P.; Jacob, J. M.; Ravva, M. K.; Samanta, P. K. Theoretical Insights into the Optical and Excited State Properties of Donor-Phenyl Bridge-Acceptor Containing Through-Space Charge Transfer Molecules. Journal of Physical Chemistry A 2023, 127 (4), 886–893. https://doi.org/10.1021/acs.jpca.2c07055.
  • Jacob, J. M.; Ravva, M. K. Theoretical Insights into Molecular Design of Hot-Exciton Based Thermally Activated Delayed Fluorescence Molecules. Materials Advances 2022, 3 (12), 4954–4963. https://doi.org/10.1039/d2ma00039c.
  • Haseena, S.; Ravva, M. K. Theoretical Studies on Donor–Acceptor Based Macrocycles for Organic Solar Cell Applications. Scientific Reports 2022, 12 (1). https://doi.org/10.1038/s41598-022-19348-5.
  • Guha, S.; Maheshwari, S.; Ravva, M. K.; Jacob, J. M.; Yadav, S.; Sen, S. Mechanochemical Metal-Free N-Sulfonyl Transfer Reaction: Expedient Synthesis of N-Sulfonyl Amidines. Asian Journal of Organic Chemistry 2023, 12 (10). https://doi.org/10.1002/ajoc.202300348.
  • Guha, S.; Bhattacharya, R.; Jacob, J.; Ravva, M.; Sen, S. Metal-Free Synthesis of N-Sulfonyl Imines from Benzyl Alcohol Derivatives and Iminoiodinanes via Mechanochemistry. Organic and Biomolecular Chemistry 2023, 21 (27), 5592–5600. https://doi.org/10.1039/d3ob00791j.
  • Paramasivam, G.; Sambasivam, S.; Ravva, M. K. Modulating the Strength of Acceptor in D-A-D Type Hole Transport Materials for Efficient Inverted Perovskite Solar Cells. Chemical Physics 2023, 568. https://doi.org/10.1016/j.chemphys.2023.111847.
  • Jacob, J. M.; Jennifer G, A.; Varathan, E.; Ravva, M. K. Improving the TADF in Corannulene-Based Emitters via Tuning the Strength of Donor and Acceptor Groups. Advanced Theory and Simulations 2023, 6 (4). https://doi.org/10.1002/adts.202200850.
  • Paramasivam, G.; Sambasivam, S.; Kumar Ravva, M. Designing Donor-Acceptor-Donor (D-A-D) Type Molecules for Efficient Hole-Transporting in Perovskite Solar Cells – A DFT Study. ChemistrySelect 2023, 8 (13). https://doi.org/10.1002/slct.202204462.
  • Krishna, A. M. S.; Ramasubramanian, B.; Haseena, S.; Bamola, P.; Sharma, H.; Mahata, C.; Chroneos, A.; Krishnamurthy, S.; Ravva, M. K.; Chandu, B.; Lim, Y.-F.; Kumar, A.; Ramakrishna, S.; Biring, S.; Chakrabortty, S.; Dalapati, G. K. Functionalized Graphene-Incorporated Cupric Oxide Charge-Transport Layer for Enhanced Photoelectrochemical Performance and Hydrogen Evolution. Catalysts 2023, 13 (4). https://doi.org/10.3390/catal13040785.
  • Barman, D.; Rath, S.; Kumar Ravva, M.; Jacob, J. M.; Sen, S. Oxidative Aminopyridylation of Maleimides and 1, 4-Quinones with N-Aminopyridinium Ylides at Room Temperature in the Absence of External Reagents. Advanced Synthesis and Catalysis 2023, 365 (23), 4216–4226. https://doi.org/10.1002/adsc.202300909.
  • Haseena, S.; Maiyelvaganan, K. R.; Prakash, M.; Ravva, M. K. Cyclo[18]carbon‐A New Class of Electron Acceptor for Organic Solar Cells Applications. Journal of Molecular Structure 2023, 1271. https://doi.org/10.1016/j.molstruc.2022.134025.
  • Karuppusamy, M.; Panneer, S. V. K.; Jennifer G, A.; Varathan, E.; Ravva, M. K.; Subramanian, V. Structure-Aromaticity-Spectroscopy Relationship in Conjugated Polymers. Theoretical Chemistry Accounts 2023, 142 (5). https://doi.org/10.1007/s00214-023-02989-8.
  • Jyothirmai, M. V.; Ravva, M. K. Changes in Structure and Stability of Lithium Polysulfides Encapsulated in Carbon Nanotubes: A DFT Study. Journal of Molecular Liquids 2022, 359. https://doi.org/10.1016/j.molliq.2022.119287.
  • Haseena, S.; Jyothirmai, M. V.; Kumar Ravva, M. Rational Design of Fused-Ring Based Non-Fullerene Acceptors for High Performance Organic Solar Cells. Solar Energy 2022, 242, 201–211. https://doi.org/10.1016/j.solener.2022.07.01
  • Zhao, Y.; Haseena, S.; Ravva, M. K.; Zhang, S.; Li, X.; Jiang, J.; Fu, Y.; Inal, S.; Wang, Q.; Wang, Y.; Yue, W.; McCullocn, I.; He, D. Side Chain Engineering Enhances the High-Temperature Resilience and Ambient Stability of Organic Synaptic Transistors for Neuromorphic Applications. Nano Energy 2022, 104. https://doi.org/10.1016/j.nanoen.2022.107985.
  • Rudharachari Maiyelvaganan, K.; Prakash, M.; Kumar Ravva, M. Simultaneous Interaction of Graphene Nanoflakes with Cations and Anions: A Cooperativity Study. Computational and Theoretical Chemistry 2022, 1209. https://doi.org/10.1016/j.comptc.2022.113601.
  • Pothikumar, R.; Sivaraj, C.; Giridharan, K.; Ravva, M. K.; Namitharan, K. Stereoselective Addition of Alkynes to Ketenimines: Copper/Amine Catalyzed Sulfonyl Azide-Alkyne Cycloaddition Reactions for the Synthesis of (Z)-1,3-Enynes. Organic Letters 2022, 24 (24), 4310–4315. https://doi.org/10.1021/acs.orglett.2c01180.
  • Mahata, C.; Jyothirmai, M. V.; Ravva, M. K.; Chakrabortty, S.; Kim, S.; Biring, S.; Ramakrishna, S.; Dalapati, G. K. Electronic Structure and Origin of Intrinsic Defects in Sputtered HfTiO2 Alloy Dielectric on GaAs Surface. Journal of Alloys and Compounds 2022, 910. https://doi.org/10.1016/j.jallcom.2022.164817.
  • Busi, K. B.; Kotha, J.; Bandaru, S.; Ghantasala, J. P.; Haseena, S.; Bhamidipati, K.; Puvvada, N.; Ravva, M. K.; Thondamal, M.; Chakrabortty, S. Engineering Colloidally Stable, Highly Fluorescent and Nontoxic Cu Nanoclusters via Reaction Parameter Optimization. RSC Advances 2022, 12 (27), 17585–17595. https://doi.org/10.1039/d2ra02819k.
  • Yu, Y.; Zhu, D.; Zhu, X.; Ravva, M. K.; Duan, J.; Jiang, L.; Li, Z.; Yue, W. A Novel Class of Rigid-Rod Perylene Diimides and Isoindigo Semiconducting Polymers. Polymer Chemistry 2022, 13 (4), 536–544. https://doi.org/10.1039/d1py01362a.
  • Joseph, S.; Ravva, M. K.; Davis, B. A.; Thomas, S.; Kalarikkal, N. Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells. Advanced Theory and Simulations 2021, 4 (8). https://doi.org/10.1002/adts.202100019.
  • Haseena, S.; Ravva, M. K. Effect of Alkoxy Side-Chains on Conjugated Polymer/Non-Fullerene Acceptor Interfaces in Organic Solar Cells. Journal of Electronic Materials 2021, 50 (4), 1713–1719. https://doi.org/10.1007/s11664-020-08567-z.
  • Pedireddy, S.; Jimenez-Sandoval, R.; Ravva, M. K.; Nayak, C.; Anjum, D. H.; Jha, S. N.; Katuri, K. P.; Saikaly, P. E. Harnessing the Extracellular Electron Transfer Capability of Geobacter Sulfurreducens for Ambient Synthesis of Stable Bifunctional Single-Atom Electrocatalyst for Water Splitting. Advanced Functional Materials 2021, 31 (22). https://doi.org/10.1002/adfm.202010916.
  • Haseena, S.; Ravva, M. K. Insights into the Ground-State Charge Transfer in Conjugated Polymer Donor–Acceptor Complexes. Journal of Electronic Materials 2021, 50 (4), 1621–1628. https://doi.org/10.1007/s11664-020-08430-1.
  • Balakrishnan, M. H.; Kanagaraj, M.; Sankar, V.; Ravva, M. K.; Mannathan, S. Synthesis Ofortho-Arylated and Alkenylated Benzamides by Palladium-Catalyzed Denitrogenative Cross-Coupling Reactions of 1,2,3-Benzotriazin-4(3H)-Ones with Organoboronic Acids. New Journal of Chemistry 2021, 45 (37), 17190–17195. https://doi.org/10.1039/d1nj03706d.
  • Yao, L.; Zhu, D.; Liao, H.; Haseena, S.; Ravva, M. K.; Cong, S.; Lan, L.; Wang, Y.; Li, Z.; Jiang, L.; Yue, W. Fused Ambipolar Aza-Isoindigos with NIR Absorption. Organic Chemistry Frontiers 2021, 8 (6), 1170–1176. https://doi.org/10.1039/d0qo01495h.
  • Nasrallah, I.; Ravva, M. K.; Broch, K.; Novak, J.; Armitage, J.; Schweicher, G.; Sadhanala, A.; Anthony, J. E.; Bredas, J.-L.; Sirringhaus, H. A Novel Mitigation Mechanism for Photo-Induced Trapping in an Anthradithiophene Derivative Using Additives. Advanced Electronic Materials 2020, 6 (9). https://doi.org/10.1002/aelm.202000250.
  • Maiyelvaganan, K. R.; Ravva, M. K.; Prakash, M.; Subramanian, V. Benchmark Studies on Protonated Benzene (BZH+) and Water (W n, n = 1–6) Clusters: A Comparison of Hybrid DFT with MP2/CBS and CCSD(T)/CBS Methods. Theoretical Chemistry Accounts 2020, 139 (9). https://doi.org/10.1007/s00214-020-02660-6.
  • Chauhan, J.; Ravva, M. K.; Gremaud, L.; Sen, S. Blue LED Mediated Intramolecular C-H Functionalization and Cyclopropanation of Tryptamines: Synthesis of Azepino[4, 5-b]Indoles and Natural Product Inspired Polycyclic Indoles. Organic Letters 2020, 22 (11), 4537–4541. https://doi.org/10.1021/acs.orglett.0c01559.
  • Maiyelvaganan, K. R.; Ravva, M. K.; Prakash, M. Twisted Eigen Can Induce Proton Transfer at a Hydrophobic-Hydrophilic Interface. Journal of Physical Chemistry A 2020, 124 (17), 3364–3373. https://doi.org/10.1021/acs.jpca.9b10149.
  • Yao, L.; Liao, H.; Ravva, M. K.; Guo, Y.; Duan, J.; Wang, Y.; Yu, Y.; Li, Z.; McCulloch, I.; Yue, W. Metal-Free Polymerization: Synthesis and Properties of Fused Benzo[1,2-: B:4,5-b ′]Bis [b] Benzothiophene (BBBT) Polymers. Polymer Chemistry 2020, 11 (22), 3695–3700. https://doi.org/10.1039/d0py00623h.
  • Liao, H.; Chen, M.; Sun, J.; Haseena, S.; Ravva, M. K.; Xiao, C.; Zhang, L.; Wang, Y.; Li, Z.; Yue, W. Novel and Asymmetric S,N-Heterocyclics with Fused Six-Membered Rings for Organic Field Effect Transistor Applications. Journal of Materials Chemistry C 2020, 8 (47), 17083–17089. https://doi.org/10.1039/d0tc04370b.
  • Luo, Y.; Yao, L.; Gu, W.; Xiao, C.; Liao, H.; Ravva, M. K.; Wang, Y.; Li, Z.; Zhang, L.; Lv, A.; Yue, W. Effect of Halogenated Substituent on the Properties of Aza-Octacenes. Organic Electronics 2020, 85. https://doi.org/10.1016/j.orgel.2020.105895.
  • Karuthedath, S.; Gorenflot, J.; Firdaus, Y.; Sit, W.-Y.; Eisner, F.; Seitkhan, A.; Ravva, M. K.; Anthopoulos, T. D.; Laquai, F. Charge and Triplet Exciton Generation in Neat PC70BM Films and Hybrid CuSCN:PC70BM Solar Cells. Advanced Energy Materials 2019, 9 (1). https://doi.org/10.1002/aenm.201802476.
  • Liao, H.; Xiao, C.; Ravva, M. K.; Yao, L.; Yu, Y.; Yang, Y.; Zhang, W.; Zhang, L.; Li, Z.; McCulloch, I.; Yue, W. Fused Pyrazine- and Carbazole-Containing Azaacenes: Synthesis and Properties. ChemPlusChem 2019, 84 (9), 1257–1262. https://doi.org/10.1002/cplu.201900383.
  • Chauhan, J.; Ravva, M. K.; Sen, S. Harnessing Autoxidation of Aldehydes: In Situ Iodoarene Catalyzed Synthesis of Substituted 1,3,4-Oxadiazole, in the Presence of Molecular Oxygen. Organic Letters 2019, 21 (16), 6562–6565. https://doi.org/10.1021/acs.orglett.9b02542.
  • Yu, Y.; Xue, N.; Xiao, C.; Ravva, M. K.; Guo, Y.; Wu, L.; Zhang, L.; Li, Z.; Yue, W.; Wang, Z. Effect of Conjugation Length on the Properties of Fused Perylene Diimides with Variable Isoindigos. Journal of Materials Chemistry C 2019, 7 (39), 12263–12269. https://doi.org/10.1039/c9tc04078a.
  • Dutta, P. K.; Ravva, M. K.; Sen, S. Cobalt-Catalyzed, Hydroxyl-Assisted C-H Bond Functionalization: Access to Diversely Substituted Polycyclic Pyrans. Journal of Organic Chemistry 2019, 84 (3), 1176–1184. https://doi.org/10.1021/acs.joc.8b02446.
  • Dutta, P. K.; Chauhan, J.; Ravva, M. K.; Sen, S. Directing-Group-Assisted Manganese-Catalyzed Cyclopropanation of Indoles. Organic Letters 2019, 21 (7), 2025–2028. https://doi.org/10.1021/acs.orglett.9b00150.
  • Haseena, S.; Kumar, R. M.; Rajapandian, V.; Subramanian, V. Interactions of Thiol and Alkoxy Radical with Coinage Metal Nanoclusters. Applied Surface Science 2019, 487, 1409–1419. https://doi.org/10.1016/j.apsusc.2019.04.151.
  • Wang, Y.; Xu, Y.; Ravva, M. K.; Yu, Y.; Xiao, M.; Xue, X.; Yang, X.; Chen, Y.; Li, Z.; Yue, W. The Synthesis and Properties of a New Class of π-Expanded Diketopyrrolopyrrole Analogs and Conjugated Polymers. Organic Chemistry Frontiers 2019, 6 (16), 2974–2980. https://doi.org/10.1039/c9qo00645a.
  • Wang, T.; Chen, X.-K.; Ashokan, A.; Zheng, Z.; Ravva, M. K.; Brédas, J.-L. Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer–Fullerene Mixing and Packing and on the Fullerene–Fullerene Connecting Network. Advanced Functional Materials 2018, 28 (14). https://doi.org/10.1002/adfm.201705868.
  • Onwubiko, A.; Yue, W.; Jellett, C.; Xiao, M.; Chen, H.-Y.; Ravva, M. K.; Hanifi, D. A.; Knall, A.-C.; Purushothaman, B.; Nikolka, M.; Flores, J.-C.; Salleo, A.; Bredas, J.-L.; Sirringhaus, H.; Hayoz, P.; McCulloch, I. Fused Electron Deficient Semiconducting Polymers for Air Stable Electron Transport. Nature Communications 2018, 9 (1). https://doi.org/10.1038/s41467-018-02852-6.
  • Ashokan, A.; Wang, T.; Ravva, M. K.; Brédas, J.-L. Impact of Solution Temperature-Dependent Aggregation on the Solid-State Packing and Electronic Properties of Polymers for Organic Photovoltaics. Journal of Materials Chemistry C 2018, 6 (48), 13162–13170. https://doi.org/10.1039/c8tc05378b.
  • Panneer, S. V. K.; Ravva, M. K.; Mishra, B. K.; Subramanian, V.; Sathyamurthy, N. Co-Operativity in Non-Covalent Interactions in Ternary Complexes: A Comprehensive Electronic Structure Theory Based Investigation. Journal of Molecular Modeling 2018, 24 (9). https://doi.org/10.1007/s00894-018-3796-3.
  • Sujatha, C.; Bhatt, C. S.; Ravva, M. K.; Suresh, A. K.; Namitharan, K. Copper-Catalyzed Ring-Expansion Cascade of Azirines with Alkynes: Synthesis of Multisubstituted Pyridines at Room Temperature. Organic Letters 2018, 20 (11), 3241–3244. https://doi.org/10.1021/acs.orglett.8b01090.
  • Liao, H.; Xiao, C.; Ravva, M. K.; Wang, Y.; Little, M.; Jenart, M. V. C.; Onwubiko, A.; Li, Z.; Wang, Z.; Brédas, J.-L.; McCulloch, I.; Yue, W. Synthesis and Properties of Isoindigo and Benzo[1,2-: B:4,5-b ′]Bis [b] Benzothiophene Oligomers. Chemical Communications 2018, 54 (79), 11152–11155. https://doi.org/10.1039/c8cc05608k.
  • Joseph, S.; Ravva, M. K.; Bredas, J.-L. Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene-Fullerene Complex: Implications for Organic Solar Cells. Journal of Physical Chemistry Letters 2017, 8 (20), 5171–5176. https://doi.org/10.1021/acs.jpclett.7b02049.
  • Nikolka, M.; Nasrallah, I.; Rose, B.; Ravva, M. K.; Broch, K.; Sadhanala, A.; Harkin, D.; Charmet, J.; Hurhangee, M.; Brown, A.; Illig, S.; Too, P.; Jongman, J.; McCulloch, I.; Bredas, J.-L.; Sirringhaus, H. High Operational and Environmental Stability of High-Mobility Conjugated Polymer Field-Effect Transistors through the Use of Molecular Additives. Nature Materials 2017, 16 (3), 356–362. https://doi.org/10.1038/nmat4785.
  • Do, K.; Ravva, M. K.; Wang, T.; Brédas, J.-L. Computational Methodologies for Developing Structure-Morphology-Performance Relationships in Organic Solar Cells: A Protocol Review. Chemistry of Materials 2017, 29 (1), 346–354. https://doi.org/10.1021/acs.chemmater.6b03111.
  • Yuan, J.; Ran, N. A.; Ford, M. J.; Wang, M.; Ravva, M. K.; Mai, C.-K.; Liu, X.; Brédas, J.-L.; Nguyen, T.-Q.; Ma, W.; Bazan, G. C. Structural Variations to a Donor Polymer with Low Energy Losses. Journal of Materials Chemistry A 2017, 5 (35), 18618–18626. https://doi.org/10.1039/c7ta05442d.
  • Ryno, S. M.; Ravva, M. K.; Chen, X.; Li, H.; Brédas, J.-L. Molecular Understanding of Fullerene – Electron Donor Interactions in Organic Solar Cells. Advanced Energy Materials 2017, 7 (10). https://doi.org/10.1002/aenm.201601370.
  • Gieseking, R. L.; Ravva, M. K.; Coropceanu, V.; Brédas, J.-L. Benchmarking Density Functional Theory Approaches for the Description of Symmetry Breaking in Long Polymethine Dyes. Journal of Physical Chemistry C 2016, 120 (18), 9975–9984. https://doi.org/10.1021/acs.jpcc.6b02100.
  • Menke, S. M.; Sadhanala, A.; Nikolka, M.; Ran, N. A.; Ravva, M. K.; Abdel-Azeim, S.; Stern, H. L.; Wang, M.; Sirringhaus, H.; Nguyen, T.-Q.; Brédas, J.-L.; Bazan, G. C.; Friend, R. H. Limits for Recombination in a Low Energy Loss Organic Heterojunction. ACS Nano 2016, 10 (12), 10736–10744. https://doi.org/10.1021/acsnano.6b06211.
  • Sun, H.; Ryno, S.; Zhong, C.; Ravva, M. K.; Sun, Z.; Körzdörfer, T.; Brédas, J.-L. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach. Journal of Chemical Theory and Computation 2016, 12 (6), 2906–2916. https://doi.org/10.1021/acs.jctc.6b00225.
  • Ravva, M. K.; Wang, T.; Brédas, J.-L. Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells. Chemistry of Materials 2016, 28 (22), 8181–8189. https://doi.org/10.1021/acs.chemmater.6b02930.
  • Chen, X.-K.; Ravva, M. K.; Li, H.; Ryno, S. M.; Brédas, J.-L. Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge-Transfer States in Organic Solar Cells. Advanced Energy Materials 2016, 6 (24). https://doi.org/10.1002/aenm.201601325.
  • Wang, T.; Ravva, M. K.; Brédas, J.-L. Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells. Advanced Functional Materials 2016, 26 (32), 5913–5921. https://doi.org/10.1002/adfm.201601134.
  • Do, K.; Saleem, Q.; Ravva, M. K.; Cruciani, F.; Kan, Z.; Wolf, J.; Hansen, M. R.; Beaujuge, P. M.; Brédas, J.-L. Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings. Advanced Materials 2016, 28 (37), 8197–8205. https://doi.org/10.1002/adma.201601282.
  • Hong, M.; Ravva, M. K.; Winget, P.; Brédas, J.-L. Effect of Substituents on the Electronic Structure and Degradation Process in Carbazole Derivatives for Blue OLED Host Materials. Chemistry of Materials 2016, 28 (16), 5791–5798. https://doi.org/10.1021/acs.chemmater.6b02069.
  • Wang, H.; Chen, F.; Jia, X.; Liu, H.; Ran, X.; Ravva, M. K.; Bai, F.-Q.; Qu, S.; Li, M.; Zhang, H.-X.; Brédas, J.-L. Controllable Molecular Aggregation and Fluorescence Properties of 1,3,4-Oxadiazole Derivatives. Journal of Materials Chemistry C 2015, 3 (44), 11681–11688. https://doi.org/10.1039/c5tc02445e.
  • Mathew, A.; Natarajan, G.; Lehtovaara, L.; Häkkinen, H.; Kumar, R. M.; Subramanian, V.; Jaleel, A.; Pradeep, T. Supramolecular Functionalization and Concomitant Enhancement in Properties of Au25 Clusters. ACS Nano 2014, 8 (1), 139–152. https://doi.org/10.1021/nn406219x.
  • Wang, H.; Bai, F.-Q.; Jia, X.; Cao, D.; Mahesh Kumar, R.; Brédas, J.-L.; Qu, S.; Bai, B.; Zhang, H.-X.; Li, M. Theoretical Study on Molecular Packing and Electronic Structure of Bi-1,3,4-Oxadiazole Derivatives. RSC Advances 2014, 4 (94), 51942–51949. https://doi.org/10.1039/c4ra06405d.
  • Balamurugan, K.; Baskar, P.; Kumar, R. M.; Das, S.; Subramanian, V. Effects of Functionalization of Carbon Nanotubes on Their Dispersion in an Ethylene Glycol-Water Binary Mixture - a Molecular Dynamics and ONIOM Investigation. Physical Chemistry Chemical Physics 2014, 16 (44), 24509–24518. https://doi.org/10.1039/c4cp03397c.
  • Pan, S.; Jalife, S.; Kumar, R. M.; Subramanian, V.; Merino, G.; Chattaraj, P. K. Structure and Stability of (NG)nCN3Be 3+clusters and Comparison with (NG)BeY0/+. ChemPhysChem 2013, 14 (11), 2511–2517. https://doi.org/10.1002/cphc.201300357.
  • Kumar, R. M.; Baskar, P.; Balamurugan, K.; Das, S.; Subramanian, V. Interaction of Ethylene Glycol-Water Clusters with Aromatic Surfaces. RSC Advances 2013, 3 (21), 7798–7807. https://doi.org/10.1039/c3ra23338c.
  • Gopalsamy, K.; Prakash, M.; Mahesh Kumar, R.; Subramanian, V. Density Functional Studies on the Hydrogen Storage Capacity of Boranes and Alanes Based Cages. International Journal of Hydrogen Energy 2012, 37 (12), 9730–9741. https://doi.org/10.1016/j.ijhydene.2012.03.070.
  • Kumar, R. M.; Sundar, J. V.; Subramanian, V. Improving the Hydrogen Storage Capacity of Metal Organic Framework by Chemical Functionalization. International Journal of Hydrogen Energy 2012, 37 (21), 16070–16077. https://doi.org/10.1016/j.ijhydene.2012.08.052.
  • Balamurugan, K.; Baskar, P.; Mahesh Kumar, R.; Das, S.; Subramanian, V. Interaction of Carbon Nanotube with Ethylene Glycol-Water Binary Mixture: A Molecular Dynamics and Density Functional Theory Investigation. Journal of Physical Chemistry C 2012, 116 (7), 4365–4373. https://doi.org/10.1021/jp206882f.
  • Ravinder, P.; Kumar, R. M.; Subramanian, V. Studies on the Encapsulation of F - in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car-Parrinello Molecular Dynamics Simulations. Journal of Physical Chemistry A 2012, 116 (23), 5519–5528. https://doi.org/10.1021/jp210668b.
  • Kumar, R. M.; Elango, M.; Parthasarathi, R.; Vijay, D.; Subramanian, V. The Role of C-H...π Interaction in the Stabilization of Benzene and Adamantane Clusters. Journal of Chemical Sciences 2012, 124 (1), 193–202. https://doi.org/10.1007/s12039-012-0218-4.
  • Kumar, R. M.; Baskar, P.; Balamurugan, K.; Das, S.; Subramanian, V. On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration. Journal of Physical Chemistry A 2012, 116 (17), 4239–4247. https://doi.org/10.1021/jp300693r.
  • Kumar, R. M.; Elango, M.; Parthasarathi, R.; Subramanian, V. Density Functional Theory Studies on Ice Nanotubes. Journal of Physical Chemistry A 2011, 115 (45), 12841–12851. https://doi.org/10.1021/jp203984z.
  • Mahesh Kumar, R.; Subramanian, V. Interaction of H2 with Fragments of MOF-5 and Its Implications for the Design and Development of New MOFs: A Computational Study. International Journal of Hydrogen Energy 2011, 36 (17), 10737–10747. https://doi.org/10.1016/j.ijhydene.2011.05.118.
  • Mahesh Kumar, R.; Subramanian, V. Quantum Mechanical Studies on Interaction of Carbohydrate with Nanomaterials. Journal of Biomedical Nanotechnology 2011, 7 (1), 188–190. https://doi.org/10.1166/jbn.2011.1262.
  • Mandal, A.; Prakash, M.; Kumar, R. M.; Parthasarathi, R.; Subramanian, V. Ab Initio and DFT Studies on Methanol-Water Clusters. Journal of Physical Chemistry A 2010, 114 (6), 2250–2258. https://doi.org/10.1021/jp909397z.
  • Kumar, K. K.; Kumar, R. M.; Subramanian, V.; Das, T. M. Expedient Synthesis of Coumarin-Coupled Triazoles via “click Chemistry” Leading to the Formation of Coumarin-Triazole-Sugar Hybrids. Carbohydrate Research 2010, 345 (16), 2297–2304. https://doi.org/10.1016/j.carres.2010.07.037.
  • Vijayaraj, R.; Sundar Raman, S.; Mahesh Kumar, R.; Subramanian, V. Studies on the Structure and Stability of Cyclic Peptide Based Nanotubes Using Oligomeric Approach: A Computational Chemistry Investigation. Journal of Physical Chemistry B 2010, 114 (49), 16574–16583. https://doi.org/10.1021/jp105403u.
  • Mahesh Kumar, R.; Elango, M.; Subramanian, V. Carbohydrate-Aromatic Interactions: The Role of Curvature on XH⋯π Interactions. Journal of Physical Chemistry A 2010, 114 (12), 4313–4324. https://doi.org/10.1021/jp907547f.
  • Mandal, M. Prakash, R. Mahesh Kumar, R. Parthasarathi, and V. Subramanian.Ab Initio and DFT Studies on Methanol Water Clusters.  J. Phys. Chem. A 2010, 114, 2250–2258.
  • Karthik Kumar, R. Mahesh Kumar, V. Subramanian, T. Mohan Das. Expedient synthesis of coumarin-coupled triazoles via ‘click chemistry’ leading to the formation of coumarin–triazole–sugar hybrids. Carbohyd. Research 2010, 345, 2297–2304.
  • Mahesh Kumar, M. Elango, and V. Subramanian. Carbohydrate-Aromatic Interactions: The Role of Curvature on XH∙∙∙π Interactions. J. Phys. Chem. A 2010, 114, 4313–4324.
  • Vijayaraj, S. Sundar Raman, R. Mahesh Kumar, and V. Subramanian.  Studies on the Structure and Stability of Cyclic Peptide Based Nanotubes Using Oligomeric Approach: A Computational Chemistry Investigation. J. Phys. Chem. B 2010, 114, 16574–16583.
  • R Mahesh Kumar, V Subramanian, Quantum Mechanical Studies on Interaction of Carbohydrate with Nanomaterials. J. Biomed. Nanotechnol. 2011, 7,188-190.
  • Mahesh Kumar, V. Subramanian, Interaction of H2 with fragments of MOF-5 and its implications for the design and development of new MOFs: A computational study. Int. J. Hydrogen Energ. 2011, 36, 10737–10747.
  • Mahesh Kumar, M. Elango, R. Parthasarathi, and V. Subramanian, Density Functional Theory Studies on Ice Nanotubes. J. Phys. Chem. A, 2011, 115, 12841–12851.
  • Mahesh Kumar, M. Elango, R. Parthasarathi, D. Vijay and V. Subramanian, The Role of C–H...π Interaction in the Stabilization of Benzene and Adamantane Clusters. J. Chem. Sci. 2012, 124, 193–202.
  • Balamurugan, Prathab Baskar, R. Mahesh Kumar, Sumitesh Das, and V. Subramanian, Interaction of Carbon Nanotube with Ethylene Glycol−Water Binary Mixture: A Molecular Dynamics and Density Functional Theory Investigation. J. Phys. Chem. C 2012, 116, 4365–4373.
  • Gopalsamy, M. Prakash, R. Mahesh Kumar, V. Subramanian, Density functional studies on the hydrogen storage capacity of boranes and alanes based cages. Int. J. Hydrogen Energ. 2012, 37, 9730–9741.
  • Mahesh Kumar, Prathab Baskar, K. Balamurugan, Sumitesh Das, and V. Subramanian. On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration. J. Phys. Chem. A 2012, 116, 4239-4247.
  • Ravinder, R. Mahesh Kumar, and V. Subramanian, Studies on the Encapsulation of F− in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car−Parrinello Molecular Dynamics Simulations. J. Phys. Chem. A 2012, 116, 5519-5528.
  • Mahesh Kumar, J. Vijay Sundar and V. Subramanian, Improving the hydrogen storage capacity of metal organic framework by chemical functionalization. Int. J. Hydrogen Energ. 2012, 37, 16070-16077.
  • Mahesh Kumar, Prathab Baskar, K. Balamurugan, Sumitesh Das, and V. Subramanian, Interaction of ethylene glycol–water clusters with aromatic surfaces. RSC Adv., 2013, 3, 7798-7807.
  • Sudip Pan, Sukanta Mondal, R. Mahesh Kumar, V. Subramanian, Gabriel Merino, and Pratim K. Chattaraj, Structure and Stability of NgnCN3Be3+ Clusters and Comparison with NgBeY0/+ (Ng=Noble Gas and Y=O, S, Se, Te). Chem. Phys. Chem. 2013, 14, 2511-2517.
  • Ammu Mathew, Ganapati Natarajan, Lauri Lehtovaara, Hannu Hakkinen, R. Mahesh Kumar, Venkatesan Subramanian, Abdul Jaleel, Thalappil Pradeep. Supramolecular Functionalization and Concomitant Enhancement in Properties of Au25 Clusters. ACS nano, 2014, 8, 139-152.
  • K Balamurugan, P Baskar, R. Mahesh Kumar, S Das, V Subramanian. Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol–water binary mixture–a molecular dynamics and ONIOM investigation. Phys. Chem. Chem. Phys., 2014, 16, 24509-24518.
  • Min Li, Haitao Wang, Fuquan Bai, Xiaoshi Jia, Di Cao, Ravva Mahesh Kumar, Jean-luc Bredas, Songnan Qu, Binlian Bai and Hong-Xing Zhang. Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivative. RSC Adv., 2014, 4, 51942-51949.
  • Min Li, Haitao Wang, Fangyi Chen, Xiaoshi Jia, Huimin Liu, Xia Ran, Mahesh Kumar Ravva, Fuquan Bai; Songnan Qu, Hong-Xing Zhang, Jean-Luc Bredas. Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivative.J. Mater. Chem. C, 2015,3, 11681-11688.
  • Rebecca L. Gieseking, Mahesh Kumar Ravva, Veaceslav Coropceanu, and Jean-Luc Brédas.. Benchmarking Density Functional Theory Approaches for the Description of Symmetry-Breaking in Long Polymethine Dyes. J. Phys. Chem. C. 2016, 120, 9975–9984
  • Haitao Sun, Sean Ryno, Cheng Zhong, Mahesh Kumar Ravva, Zhenrong Sun, Thomas Körzdörfer, and Jean-Luc Brédas. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach J. Chem. Theory Comput., 2016, 12, 2906–2916
  • Tonghui Wang, Mahesh Kumar Ravva, and Jean-Luc Brédas. Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells. Adv. Funct. Mater. 2016, 26, 5913-5921.
  • Khanh Do, Qasim Saleem, Mahesh Kumar Ravva, Federico Cruciani, Zhipeng Kan, Jannic Wolf, Michael Ryan Hansen, Pierre M. Beaujuge, and Jean-Luc Brédas. Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings. Adv.Mater. 2016, 28, 8197-8205.
  • Minki Hong, Mahesh Kumar Ravva, Paul Winget, Jean-Luc Brédas Effect of substituents on the electronic structure and degradation process in carbazole derivatives for blue OLED host materials. Chem. Mater. 2016, 28, 5791-5798
  • Xian-Kai Chen, Mahesh Kumar Ravva, Hong Li, Sean M. Ryno, and Jean-Luc Brédas Effect of molecular packing and charge delocalization on the non-radiative recombination of charge-transfer states in organic solar cells Adv. Energy Mater. 2016, 6, 1601325.
  • Sean M. Ryno, Mahesh Kumar Ravva, Xiankai Chen, Haoyuan Li, and Jean-Luc Brédas Molecular Understanding of Fullerene – Polymer or Oligomer Interactions in Organic Solar Cells. Adv. Energy Mater. 2016, 7, 1601370.
  • Mahesh Kumar Ravva, Tonghui Wang, and Jean-Luc Brédas. Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells. Chem. Mater. 2016, 28, 8181.
  • Matthew Menke, Aditya Sadhanala, Mark Nikolka, Niva A. Ran, Mahesh Kumar Ravva, Safwat Abdel-Azeim, Hannah L.  Stern, Ming  Wang, Henning  Sirringhaus, Thuc-Quyen Nguyen, Jean-Luc Brédas, Guillermo C. Bazan, and Richard H. Friend Limits for Recombination in a Low Energy Loss Organic Heterojunction ACS Nano, 2016, 10, 10736.
  • Khanh Do, Mahesh Kumar Ravva, Tonghui Wang, and Jean-Luc Brédas Computational Methodologies for Developing Structure-Morphology-Performance Relationships in Organic Solar Cells: A Protocol Review Chem. Mater. 2017, 29, 346
  • Mark Nikolka, Iyad Nasrallah, Bradley Rose, Mahesh Kumar Ravva, Katharina Broch, David Harkin, Jerome Charmet, Michael Hurhangee, Adam Brown, Steffen Illig, Patrick Too, Jan Jongman, Iain McCulloch, Jean-Luc Bredas and Henning Sirringhaus High operational and environmental stability of high-mobility conjugated polymer field-effect transistors achieved through the use of molecular additives Nature Materials, 2017, 16, 356-362.
  • Jianyu Yuan, Niva A Ran, Michael J Ford, Ming Wang, Mahesh Kumar Ravva, Cheng-Kang Mai, Xiaofeng Liu, Jean-Luc Brédas, Thuc-Quyen Nguyen, Wanli Ma, Guillermo C Bazan Structural variations to a donor polymer with low energy lossesJournal of Materials Chemistry A, 2017, 5, 18618-18626.
  • Saju Joseph, Mahesh Kumar Ravva, and Jean-Luc Brédas Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene-Fullerene Complex: Implications for Organic Solar Cells J. Phys. Chem. Letters, 2017, 8, 5171 - 5176
  • T Wang, XK Chen, A Ashokan, Z Zheng, Mahesh Kumar Ravva, JL Brédas Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer-Fullerene Mixing and Packing and on the Fullerene-Fullerene Connecting Networkdv. Funct. Mater. DOI: 10.1002/adfm.201705868
  • Ada Onwubiko, Wan Yue, Cameron Jellett, Mingfei Xiao, Hung-Yang Chen, Mahesh Kumar Ravva, David A Hanifi, Astrid-Caroline Knall, Balaji Purushothaman, Mark Nikolka, Jean-Charles Flores, Alberto Salleo, Jean-Luc Bredas, Henning Sirringhaus, Pascal Hayoz, Iain McCulloch Fused Electron Deficient Semiconducting Polymers for Air Stable Electron Transport. Nature Commu. DOI: 10.1038/s41467-018-02852-6
  • Chandragiri Sujatha, Chandra Shekar Bhatt, Mahesh Kumar Ravva, Anil K. Suresh, and Kayambu Namitharan. Copper-Catalyzed Ring-Expansion Cascade of Azirines with Alkynes: 2 Synthesis of Multisubstituted Pyridines at Room TemperatureOrg. Lett. DOI: 10.1021/acs.orglett.8b01090
  • Yaping Yu, Danlei Zhu, Xiuyuan Zhu, Mahesh Kumar Ravva, Jiayao Duan, Lang Jiang, Zhengke Lia and Wan Yue . A Novel Class of Rigid-rod Perylene Diimides and Isoindigo Semiconducting Polymers. Polymer Chemistry, 2021. https://doi.org/10.1039/D1PY01362A
  • Mahesh Kumar Ravva, Ravinder Pawar Shyam, Vinod Kumar Panneer, Venkata Surya Kumar, Choutipalli Venkatesan Subramanian. Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties. Chemical Reactivity and Properties. In Chemical Reactivity in Confined Systems (eds P.K. Chattaraj and D. Chakraborty),. 2021. https://doi.org/10.1002/9781119683353.ch15
  • Joseph, S., Ravva, M.K., Davis, B.A., Thomas, S. and Kalarikkal, N. Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells. Advacned Theory and Simulations. 2021. https://doi.org/10.1002/adts.202100019
  • Yao, L., Zhu, D., Liao, H., Haseena, S., Ravva, M.K., Cong, S., Lan, L., Wang, Y., Li, Z., Jiang, L. and Yue, W. Correction: Fused ambipolar aza-isoindigos with NIR absorption. Org. Chem. Front.. 2021. https://doi.org/10.1039/D1QO90017J
  • Madasamy Hari Balakrishnan, Madasamy Kanagaraj, Velayudham Sankar, Mahesh Kumar Ravva and Subramaniyan Mannathan. Synthesis of Ortho-Arylated and Alkenylated Benzamides by Palladium-Catalyzed Denitrogenative Cross-Coupling Reactions of 1,2,3-Benzotriazin-4(3H)-Ones with Organoboronic Acids. New Journal of Chemistry. 2021. https://doi.org/10.1039/D1NJ03706D
  • Chandreswar Mahata, Mullapudi V.Jyothirmai, Mahesh Kumar Ravva, Sabyasachi Chakrabortty, Sungjun Kim, Sajal Biring, Seeram Ramakrishna, Goutam Kumar Dalapati. Electronic structure and origin of intrinsic defects in sputtered HfTiO2 alloy dielectric on GaAs surface. Journal of Alloys and Compounds. 2022. https://doi.org/10.1016/j.jallcom.2022.164817
  • K Rudharachari Maiyelvaganan, Muthuramalingam Prakash, Mahesh Kumar Ravva. Simultaneous Interaction of Graphene Nanoflakes with Cations and Anions: A Cooperativity Study. Computational and Theoretical Chemistry, 2022. https://doi.org/10.1016/j.comptc.2022.113601

    • Book Chapters

    • Maiyelvaganan, K. R.; Janani, M.; Gopalsamy, K.; Ravva, M. K.; Prakash, M.; Subramanian, V. Studies on Hydrogen Storage in Molecules, Cages, Clusters, and Materials: A DFT Study. In Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications; 2022; pp 213–235. https://doi.org/10.1016/B978-0-12-822943-9.00019-X.
    • Ravva, M. K.; Pawar, R.; Panneer, S. V. K.; Choutipalli, V. S. K.; Subramanian, V. Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties. In Chemical Reactivity in Confined Systems: Theory, Modelling and Applications; 2021; pp 263–272. https://doi.org/10.1002/9781119683353.ch15.
    • Ravva, M. K.; Risko, C.; Brédas, J.-L. Noncovalent Interactions in Organic Electronic Materials. In Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications; 2017; pp 277–302. https://doi.org/10.1016/B978-0-12-809835-6.00011-6.
    • Mahesh Kumar, R.; Vijay, D.; Narahari Sastry, G.; Subramanian, V. Intermolecular Interactions through Energy Decomposition: A Chemists’ Perspective*. In Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity; 2016; pp 313–343. https://doi.org/10.1201/b14048-23.
    • R. Mahesh Kumar, D. Vijay and G. N. Sastry and V. Subramanian. Concepts and Methods in Modern Theoretical Chemistry, Two volume Set, Ed by S. K. Ghosh; P. K. Chattaraj, CRC Press Taylor and Francis Group, 2013, ISBN 9781466506237.
    • Mahesh Kumar Ravva, Chad Risko, and Jean-Luc Brédas. Noncovalent Interactions in Organic Electronic Materials (Accepted), Elsevier publications.

Contact Details

  • E-mail id: Mahesh.r@srmap.edu.in
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