80. Mahesh Kumar Ravva, Changes in Structure and Stability of Lithium Polysulfides Encapsulated in Carbon Nanotubes: A DFT Journal of Molecular Liquids, 2022

79. Sabyasachi Chakrabortty and Mounika, Photovoltaic/Photo-Electrocatalysis Integration for Green Hydrogen: A review Energy Conversion & Management, 2022

78. 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

77. Nimai Mishra, High-Quality CsPbX3 (X= Cl, Br, or I) Perovskite Nanocrystals Using Ascorbic Acid Post-Treatment: Implications for Light-Emitting Applications, ACS Applied Nano Materials, 2022

76. 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

75. Writoban Basu Ball, Kumar Babu Busi, Sabyasachi Chakrabortty, The Multifarious Applications of Copper Nanoclusters in Biosensing and Bioimaging and Their Translational Role in Early Disease Detection Nanomaterials, 2022

74. Raja Pandiyan Panneerselvam, Detlev Belder, Hemanth Noothalapati, Anish Das, Eva-Maria Hohn, and Hasan Sadat, Microfluidics and surface-enhanced Raman spectroscopy, a win-win combination? Lab on a Chip, 2022

73. Karra, C., Venkatachalam, P., Duru, K.K., Maram, P.S., Madhavan, A.A. and Kalluri, S., Application-driven Industrial-scale Manufacturing of Li/Na-ion Battery Cathodes, 2021

72. Mahesh Kumar Ravva, A Novel Class of  Rigid-rod Perylene Diimides and Isoindigo Semiconducting Polymers, Polymer Chemistry, 2021

71. Nimai Mishra, Rahul Singh, Syed Akhil, V. G. Vasavi Dutt, Study of Shell Thickness Dependent Charge Transfer Dynamics in Green Emitting Core/Shell Giant Quantum Dots, Inorganic Chemistry, 2021

70. Sabyasachi Chakrabortty, Molecular Insights of Carbon Nanodot Formation and Their Two-Photon Emission Properties, Advanced Photonics Research, 2021

69. Raja Pandiyan, Promise of nano-carbon to the next generation sustainable agriculture, Carbon, 2021

68. Sheik Haseena and Mahesh Kumar Ravva, ECS Transactions, 2021

67. Goutam Kumar Dalapati, ‪Sabyasachi Chakrabortty, Sabyasachi Mukhopadhyay, Copper based Transparent Solar Heat Rejecting Film on Glass through in-situ Nanocrystal Engineering of Sputtered TiO2  Ceramic International, 2021

66. Rahul Singh, Syed Akhil, V. G. Vasavi Dutt, Nimai Mishra, Shell Thickness Dependent Photostability Studies of Green-Emitting “Giant” Quantum Dots, Nanoscale Advances, 2021

65. Nimai Mishra, Surface-State-Mediated Interfacial Hole Transfer Dynamics Between CsPbBr3 Perovskite Nanocrystals and Phenothiazine Redox Couple, The Journal of Physical Chemistry-C, 2021

64. Saisrinivas, 2021

63. Goutam Kumar Dalapati, Jatindra Kumar Dash, ‪Sabyasachi Chakrabortty, Efficient Plastic Recycling and Remold Circular Economy using the Technology of Trust – Blockchain, Sustainability, 2021

62. Mannathan S, Mahesh Kumar Ravva, 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

61. J P Raja Pandiyan, Advances of surface-enhanced Raman and IR spectroscopies: from nano/microstructures to macro-optical design, Light: Science & Applications, 2021

60. Nimai Mishra, Enhancement of Photoluminescence and Stability of CsPbX3 (X= Cl, Br, and I) Perovskite Nanocrystals with Phthalimide Passivation, Nanoscale, 2021

59. V.G. Vasavi Dutt, Syed Akhil, Nimai Mishra, Cesium Lead Bromide Perovskite Nanocrystals as a Simple and Portable Spectrochemical Probe for Rapid Detection of Chlorides, ChemistrySelect, 2021

58. Goutam Kumar Dalapati, Nimai Mishra, p-i-n Structured Semitransparent Perovskite Solar Cells with Solution-Processed Electron Transport Layer, Journal of Electronic Materials, 2021, 10.1007/s11664-021-09104-2

57. Mahesh Kumar Ravva Joseph, S., 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, 10.1002/adts.202100019

56. Syed Akhil, V.G.Vasavi Dutt  and  Nimai Mishra, Bromopropane as a Novel Bromine Precursor for the Completely Amine Free Colloidal Synthesis of Ultra-Stable and Highly Luminescent Green-Emitting Cesium Lead Bromide (CsPbBr3) Perovskite Nanocrystals, Nanoscale, 2021, 10.1039/D1NR03560F

55. Siddhartha Ghosh, Sabyasachi Mukhopadhyay, ‪Sabyasachi Chakrabortty, Goutam Kumar Dalapati, Sabyasachi Mukhopadhyay, Tin Oxide for Optoelectronics, Photovoltaic and Energy Storage Devices - A Review Journal of Materials Chemistry A,   2021, 10.1039/D1TA01291F

54. Mahesh Kumar Ravva, Yao, L., Zhu, D., Liao, H., Haseena, S., 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, 10.1039/D1QO90017J

53. Mahesh Kumar Ravva, Pedireddy, S., Jimenez‐Sandoval, R., Nayak, C., Anjum, D.H., Jha, S.N., Katuri, K.P. and 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

52. Nimai Mishra, Akhil, S., Dutt, V.V, Modification for Impro"Surfaceving Photoredox Activity of CsPbBr3 Nanocrystals Nanoscale Advances, 2021

51. Nimai Mishra, Akhil, S., Dutt, V.V., Amine Free Synthesis of Colloidal Cesium Lead Halide Perovskite Nanocrystals  ChemNanoMat, 2021

50. Mahesh Kumar Ravva, Yao, L., Zhu, D., Liao, H., Haseena, S., Cong, S., Lan, L., Wang, Y., Li, Z., Jiang, L. and Yue, W.    Fused Ambipolar Aza-isoindigos with NIR absorption, Org. Chem. Front., 2021, 10.1039/D0QO01495H

49. Goutam Kumar Dalapati, ‪Sabyasachi Chakrabortty, Bandaru, S., Mahata, C., Ghosh, S., Algadi, H., Ramakrishna, S.,  Nanostructured CuO on Silicon using Chemical Bath Deposition process and Sputter Seed Layer, Journal of Electronic Materials   2021

48. Nimai Mishra, V. G. V. Dutt, S. Akhil, Surface Passivation Strategies for Improving Photoluminescence and Stability of Cesium Lead Halide Perovskite Nanocrystals, ChemNanoMat, 2020, 10.1002/cnma.202000495

47. Sivakumar Bitragunda, Sankar, V., Cheeran, V., Ganesh, M.R., Synthesis, Antibacterial and Anticancer Activity of 1,2-Substituted 2,3-Dihydro-1H-Benzo[4,5]Imidazo[1,2-c][1,3,2]Diazaphosphol-1-Oxides, Pharmaceutical Chemistry Journal, 2020, 10.1007/s11094-020-02282-z

46. Muhammad, I., Mannathan S, Sasidharan, M.  c g-C3N4 catalyst for aerobic hydroxylation of arylboronic acids to phenols, Journal of the Chinese Chemical Society, 2020, 10.1002/jccs.202000141

45. Pardha Saradhi Maram, Sambasivam S, Chandu Muralee Gopi, Hammad M. A, Venkatesha. N, and Aleksandr S Kamzin,   Investigation of Optical and Magnetic properties of Mn-doped tetragonal ZrO2 nanocrystals, J. Solid State Chem, 2020, 10.1016/j.jssc.2020.121872

44. Sheik Haseena and Mahesh Kumar Ravva, Alkoxy Side-chains Effect on Conjugated Polymer and Non-fullerene acceptor Interfaces in Organic Solar Cells JOURNAL OF ELECTRONIC MATERIALS, 2020, 10.1007/s11664-020-08567-z

43. Nimai Mishra, Akhil, S., Dutt, V..G.V., Completely Amine-free Open Atmospheric Synthesis of High-Quality Cesium Lead Bromide (CsPbBr3) Perovskite Nanocrystals, Chemistry-A European Journal, 2020, 10.1002/chem.202003891

42. Sheik Haseena and Mahesh Kumar Ravva, Insights into the Ground-State Charge Transfer in Conjugated Polymer Donor–Acceptor Complexes, JOURNAL OF ELECTRONIC MATERIALS, 2020, 10.1007/s11664-020-08430-1

41. Mahesh Kumar Ravva, Maiyelvaganan, K.R., Prakash, M., Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods, Theor Chem Acc, 2020, 10.1007/s00214-020-02660-6

40. Mahesh Kumar Ravva, Nasrallah, I., Broch, K., Novak, J., Armitage, J., Schweicher, G., Sadhanala, A., Anthony, J. E., Bredas, J.‐L., Sirringhaus, A Novel Mitigation Mechanism for Photo‐Induced Trapping in an Anthradithiophene Derivative Using Additives, Adv. Electron. Mater., 2020, 10.1002/aelm.202000250

39. Mannathan S, Sankar, V., Kathiresan, M., Sivakumar, B., Zinc‐Catalyzed N‐Alkylation of Aromatic Amines with Alcohols: A Ligand Free Approach, Advanced Synthesis & Catalysis, 2020, 10.1002/adsc.202000499

38. ‪Sabyasachi Chakrabortty, Nilanjon Naskar, Martin F. Schneidereit, Florian Huber, Sabyasachi Chakrabortty, Lothar Veith, Markus Mezger, Lutz Kirste, Theo Fuchs, Thomas Diemant, Tanja Weil, R. Jürgen Behm, Klaus Thonke and Ferdinand Scholz, Impact of Surface Chemistry and Doping Concentrations on Biofunctionalization of GaN/Ga‒In‒N Quantum Wells, Sensors, 2020, 10.3390/s20154179

37. Shibendu Samanta, Anuj Deshpande, Sutharsan Govindarajan, Anuj Deshpande, Sibendu Samanta, Sutharsan Govindarajan, Ritwik Kumar Layek, A Multi-Bit Boolean Model for Chemotactic Drift of Escherichia coli, IET Systems Biology, 2020   10.1049/iet-syb.2020.0060

36. Mahesh Kumar Ravva Luo, Yige, Liping Yao, Wen Gu, Chengyi Xiao, Hailiang Liao, Yanfei Wang, Effect of Halogenated Substituent on the Properties of Aza-Octacenes, Organic Electronics, 2020, 10.1016/j.orgel.2020.105895

35. Mannathan S, Ibrahim, M.; Sasidharan, M    Quaternary Ammonium Hydroxide Functionalized g-C3N4 Catalyst for Aerobic Hydroxylation of Aryl boronic acids to Phenols J. Chin. Chem. Soc., 2020, 10.1002/jccs.202000141

34. Mahesh Kumar Ravva, Jyoti Chauhan, Ludovic Gremaud, and Subhabrata Sen 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, 10.1021/acs.orglett.0c01559

33. Pardha Saradhi Maram, Mayra D. Goncalves, Aleksandra Mielewczyk-Gryn, Lukasz Kryscio, Maria Gazda and Alexandra Navrotsky, Systematic Water Uptake Energetics of Yttrium-doped Barium Zirconate-A High Resolution Thermochemical Study, J. Phys. Chem. C, 2020, 10.1021/acs.jpcc.0c01049

32. Mahesh Kumar Ravva, Maiyelvaganan, K. R., & Prakash, M., Twisted Eigen Can Induce the Proton Transfer at Hydrophobic-Hydrophilic Interface, J. Phys. Chem. A, 2020, 10.1021/acs.jpca.9b10149

31. Sangaraju Sambasivam, Pardha Saradhi Maram, V.V. Muralee Gopi, Ihab M. Obaidat, Hydrothermal Synthesis, Crystal and Electronic Structure of a New Hydrated Borate CsKB4O5(OH)4·2H2O    Materials Express, 2020, 10.1166/mex.2020.1669

30. Hari Balakrishnan, M., Mannathan S, Palladium/Copper-Catalyzed Denitrogenative Alkylidenation and ortho-Alkynylation Reaction of 1,2,3-Benzotriazin-4(3 H)-ones, Organic Letters, 2020, 10.1021/acs.orglett.9b04297

29. ‪Sabyasachi Chakrabortty   Vegi, N.M., Chakrabortty, S., Zegota, M.M., Kuan, S.L., Stumper, A., Rawat, V.P.S., Sieste, S., Buske, C., Rau, S., Weil, T., Feuring-Buske, M. Somatostatin receptor mediated targeting of acute myeloid leukemia by photodynamic metal complexes for light induced apoptosis  Scientific Reports, 2020, 10.1038/s41598-019-57172-6

28. Goutam Kumar Dalapati, ‪Sabyasachi Chakrabortty, Siddhartha Ghosh, Masudy‐Panah, S., Moakhar, R. S., S., Ghosh, S., Kushwaha, A., ... & Ramakrishna, S.  Nano-engineered Advanced Materials for Enabling Hydrogen Economy: Functionalized Graphene incorporated Cupric Oxide Catalyst for Efficient Solar Hydrogen Production, Global Challenges, 2020, 10.1016/j.procs.2020.04.119

27. Sangaraju Sambasivam, Pardha Saradhi Maram,V.V. Muralee Gopi, Ihab M. Obaidat, Effect of erbium on the structural, morphological, and optical properties of SnO2 thin films deposited by spray pyrolysis, Optik, 2020, 10.1016/j.ijleo.2019.163596

26. V.G.Vasavi Dutt, Syed Akhil  and  Nimai Mishra, Fast, Tunable and Reversible Anion-Exchange in CsPbBr3 Perovskite Nanocrystals with Hydrohalic Acids, CrystEngComm, 2020, 10.1039/d0ce00722f

25. Mahesh Kumar Ravva, Yao, L.; Liao, H.; 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 Polym. Chem, 2020, 10.1039/D0PY00623H

24. Sivakumar Bitragunda, Sankar, V., Karthik, P., Neppolian, B., Metal-organic framework mediated expeditious synthesis of benzimidazole and benzothiazole derivatives through oxidative cyclization pathway, New Journal of Chemistry, 2020, 10.1039/c9nj04431k

23. Mahesh Kumar Ravva, Dutta, P.K., Chauhan, J., Subhabrata Sen, Directing-group-assisted manganese-catalyzed cyclopropanation of indoles, Organic Letters, 2019, 10.1021/acs.orglett.9b00150

22. Mahesh Kumar Ravva, Dutta, P.K., Subhabrata Sen, Cobalt-Catalyzed, Hydroxyl-Assisted C-H Bond Functionalization: Access to Diversely Substituted Polycyclic Pyrans, Journal of Organic Chemistry, 2019, 10.1021/acs.joc.8b02446

21. Subhabrata Sen, Jyoti Chauhan,  Mahesh Kumar Ravva, Harnessing autooxidation of aldehydes: In situ iodoarene catalysed synthesis of substituted 1, 3, 4-oxadiazole, in presence of molecular oxygen    Organic Letters, 2019, 10.1021/acs.orglett.9b02542

20. Hailiang Liao,  chengyi xiao,  Mahesh Kumar Ravva,  Liping Yao,  Yaping Yu,  Yinghe Yang,  Weiming Zhang, Lei Zhang,  Zhengke Li,  Iain McCulloch,  wan yue, Fused Pyrazine and Carbazole‐Containing Azaacenes: Synthesis and Properties, ChemPlusChem, 2019, 10.1002/cplu.201900383

19. Mahesh Kumar Ravva Haseena, S., Rajapandian, V., Subramanian, V., Interactions of thiol and alkoxy radical with coinage metal nanoclusters Applied Surface Science, 2019, 10.1016/j.apsusc.2019.04.151

18. Subabrata Sen, Chauhan, D., Hati, S., Priyadarshini, R., Transcriptome analysis predicts mode of action of benzimidazole molecules against Staphylococcus aureus UAMS-1, Drug Development Research, 2019, 10.1002/ddr.21523

17. Nimai Mishra, Paternò, G.M., Barker, A.J., Dang, Z., Lanzani, G., Manna, L., Petrozza, A., Broadband Defects Emission and Enhanced Ligand Raman Scattering in 0D Cs3Bi2I9 Colloidal Nanocrystals, Advanced Functional Materials, 2019, 10.1002/adfm.201805299

16. Mahesh Kumar Ravva, Karuthedath, S., Gorenflot, J., Firdaus, Y., Sit, W.-Y., Eisner, F., Seitkhan, A., Anthopoulos, T.D., Laquai, F., Charge and Triplet Exciton Generation in Neat PC70BM Films and Hybrid CuSCN:PC70BM Solar Cells, Advanced Energy Materials, 2019, 10.1002/aenm.201802476

15. Subabrata Sen, Luthra, T., Nayak, A.K., Bose, S., Chakrabarti, S., Gupta, A., Indole based antimalarial compounds targeting the melatonin pathway: Their design, synthesis and biological evaluation, European Journal of Medicinal Chemistry, 2019, 10.1016/j.ejmech.2019.02.019

14. Mannathan S, Madasamy, K., Kumaraguru, S., Sankar, V., Kathiresan, M., A Zn based metal organic framework as a heterogeneous catalyst for C-C bond formation reactions, New Journal of Chemistry, 2019, 10.1039/c8nj05953e

13. Mannathan S, Ibrahim, M., Madasamy, H.B., Manickam, S., Subramaniyan, M., Potassium tert-Butoxide Mediated Aerobic Hydroxylation of Arylboronic Acids to Phenols: An Application towards the Synthesis of (E)-Phenoxy Acrylates    New Journal of Chemistry, 2019, 10.1039/c9nj02121c

12. Mahesh Kumar Ravva, Wang, Y., Xu, Y., 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, 10.1039/c9qo00645a

11. Mahesh Kumar Ravva, Yaping Yu, Ning Xue, Chengyi Xiao, Yanjun Guo, Liyun Wu, Lei Zhang, Zhengke Li, Wan Yue, and Z-H Wang  Effect of Conjugated Length on the Properties of Fused Perylene Diimides with variable Isoindigos, Journal of Materials Chemistry C, 2019, 10.1039/c9tc04078a

10. Subabrata Sen, Dutta, P.K., (Benz)Imidazole-Directed Cobalt(III)-Catalyzed C–H Activation of Arenes: A Facile Strategy to Access Polyheteroarenes by Oxidative Annulation  European Journal of Organic Chemistry, 2018, 10.1002/ejoc.201801056

9. Nimai Mishra, Almeida, G., Ashton, O.J., Goldoni, L., Maggioni, D., Petralanda, U., Akkerman, Q.A., Infante, I., Snaith, H.J., Manna, L., The Phosphine Oxide Route toward Lead Halide Perovskite Nanocrystals, Journal of the American Chemical Society, 2018, 10.1021/jacs.8b08978

8. Pardha Saradhi Maram, Tsvetkov, D.S., Maram, P.S., Tsvetkova, N.S., Zuev, A.Y., Navrotsky, A., High-Resolution Thermochemical Study of Phase Stability and Rapid Oxygen Incorporation in YBaCo 4- x Zn x O 7+δ 114-Cobaltites Journal of Physical Chemistry A, 2018, 10.1021/acs.jpca.8b08987

7. Subabrata Sen, Chauhan, J., Dasgupta, M., Luthra, T., Awasthi, A., Tripathy, S., Banerjee, A., Paul, S., Nag, D., Chakrabarti, S., Chakrabarti, G., Sen, S., Design, synthesis and biological evaluation of a novel library of antimitotic C2-aroyl/arylimino tryptamine derivatives that are also potent inhibitors of indoleamine-2, 3-dioxygenase (IDO), European Journal of Pharmaceutical Sciences, 2018, 10.1016/j.ejps.2018.08.033

6. Hari, B.M., Sathriyan, K., Mannathan S, Nickel-Catalyzed Denitrogenative Cross-Coupling Reaction of 1,2,3-Benzotriazin-4(3 H)-ones with Organoboronic Acids: An Easy Access to Ortho-Arylated and Alkenylated Benzamides, Organic Letters, 2018, 10.1021/acs.orglett.8b01401

5. Subabrata Sen, Jha, K.K., Dutta, S., Sar, S., Munshi, P., Harnessing sun for catalyst and sensitizer free regio- and stereo-selective [2+2] cycloaddition, TETRAHEDRON, 2018, 10.1016/j.tet.2018.10.065

4. Mahesh Kumar Ravva 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, 10.1007/s00894-018-3796-3

3. Anil K Suresh, Mahesh Kumar Ravva, Sujatha, C., Bhatt, C.S., Namitharan K., Copper-Catalyzed Ring-Expansion Cascade of Azirines with Alkynes: Synthesis of Multisubstituted Pyridines at Room Temperature, Organic Letters, 2018, 10.1021/acs.orglett.8b01090

2. Mahesh Kumar Ravva, Liao, H., Xiao, C., 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, 10.1039/c8cc05608k

1. Namitharan K., Pothikumar, R., Sujatha, C., Transition-Metal-Free in Situ Generation of Terminal Alkenes: Synthesis of Multisubstituted Acrylamidines via Tandem sp3 C-H Olefination/sp2 C-H Arylation Reactions, ACS Catalysis, 2017, 10.1021/acscatal.7b02819

Book Chapters

2. 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,

1. Nimai Mishra, Vasavi D.V., Recent Progress on Metal Chalcogenide Semiconductor Tetrapod-Shaped Colloidal Nanocrystals and their Applications in Optoelectronics, Chemistry of Materials, 2019, 10.1021/acs.chemmater.8b05363