• 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 Ng_nCN₃Be₃⁺ Clusters and Comparison with NgBeY^0/+ (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

• 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.