Hoque, A.; Surve, M.; Kalyanakrishnan, S. Sunoj, R. B. '
Reinforcement Learning for Improving Chemical Reaction Performance' J. Am. Chem. Soc.,2024, (Accepted).
Hoque, A., Das, M.; Baranwal, M.; Sunoj, R. B. '
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots' 27th European Conference on Artificial Intelligence, 2024, (Accepted).
Borse, N.; Gharpure, S. J.; Sunoj, R. B. '
Nickel-Catalyzed Asymmetric Hydroamination of Branched 1,3-Diene: Mechanism and Origin of Regio- and Enantio-selectivities' ACS Catal.,2024, (Accepted).
Li, Z.; Zhang, D.; Purushothaman, A.; Lv, H.; Shilpa, S.; Sunoj, R. B. ; Li, X.; Zhang, X. '
Chemo-, Regio- and Enantioselective Hydroformylation of Trisubstituted Cyclopropanes: Access to Chiral Quaternary Cyclopropanes' Nature Commun.,2024, (Accepted).
Bhattacharya, T.; Ghosh, S.; Datta, S.; Guin, S.; Ghosh, A.; Sunoj, R. B. .; Maiti, D. '
Combinatorial Ligand Assisted Simultaneous Control of Axial and Central
Chirality in Highly Stereoselective C-H Allylation' Angew. Chem.,2024, 63, e202310112.
Shilpa, S.; Kashyap, G.; Sunoj, R. B. '
Recent Applications of Machine Learning in Molecular Property and Chemical
Reaction Outcome Predictions' J. Phys. Chem. A,2023, 127, 8253. (Krishnan Raghavachari Festschrift).
Singh, S.; Sunoj, R. B. '
Molecular Machine Learning for Chemical Catalysis: Prospects and Challenges' Acc. Chem. Res.,2023, 56, 402.
Ghosh, S.; Changotra, A.; Petrone, D. A.; Isomura, M.; Carreira, E. Sunoj, R. B. '
The Role of Noncovalent Interactions in Inducing High Enantioselectivity in an Alcohol Reductive Deoxygenation Reaction Involving a Planar Carbocationic Intermediate' J. Am. Chem. Soc.,2023, 145, 2884.
Athira, C.; Sreenithya, A.; Sunoj, R. B. '
Cooperative Asymmetric Dual Catalysis Involving a Chiral N-Heterocyclic Carbene Organocatalyst and Palladium in an Annulation Reaction: Mechanism and Origin of Stereoselectivity' ACS Catal.,2023, 13, 1133.
Hoque, A.; Sunoj, R. B. '
Deep Learning for Enantioselectivity Predictions in Catalytic Asymmetric
β-C-H Bond Activation Reactions' Digital Discovery 2022, 1, 923.
Singh, S.; Sunoj, R. B. '
A Transfer Learning Approach for Reaction Discovery in Small Data Situations Using Generative Model' iScience,2022, 25, 104661.
Singh, S.; Sunoj, R. B. '
A Transfer Learning Protocol for Chemical Catalysis using Recurrent Neural
Network Adapted from Natural Language Processing' Digital Discovery,2022, 1, 303.
Das, M.; Sharma, P.; Sunoj, R. B. '
Machine Learning Studies on Asymmetric Relay Heck Reaction -
Potential Avenues for Reaction Development' J. Chem. Phys.,2022, 156 , 114303. [Invited article for a special issue on 'Chemical Design by Artificial Intelligence'].
Tribedi, S.; Sunoj, R. B. '
Molecular Insights on Chirality Transfer from Double Axially Chiral
Phosphoric Acid in a Synergistic Enantioselective Intramolecular Amination' Chem. Sci.,2022, 13, 1323.
Das, M.;Gogoi, A.; Sunoj, R. B. '
Molecular Insights on Solvent Effects in Organic Reactions as Obtained
through Computational Chemistry Tools' J. Org. Chem.,2022, 87, 1630. [Invited 'Synopsis' for a special issue on 'Solvation Effects in Organic Chemistry'].
Unnikrishnan, A.; Sunoj, R. B. '
Iridium-Catalyzed Regioselective Borylation through C-H Activation and the
Origin of Ligand-Dependent Regioselectivity Switching' J. Org. Chem.,2021, 86, 15618.
Sunoj, R. B. '
Coming of Age of Computational Chemistry from a Resilient Past to a Promising Future' Israel J. Chem.,2021, (Accepted for Publication). [Invited 'Perspective' for a special issue "Rosarium Philosophorum on Computational Chemistry']
Pareek, M.; Reddi, Y.; Sunoj, R. B. '
Tale of Breslow Intermediate, a Central Player in N-Heterocyclic Carbene
Organocatalysis: Then and Now' Chem. Sci.,2021, 12, 7973.
Pareek, M.; Sunoj, R. B. '
Mechanistic Insights on Rhodium-Catalyzed Enantioselective Allylic Alkylation
for Quaternary Stereogenic Centers' Chem. Sci.,2021, 12, 2527.
Dangat, Y.; Popli, S.; Sunoj, R. B. 'Unraveling the Importance of Noncovalent Interactions in Asymmetric Hydroformylation Reactions' J. Am. Chem. Soc., 2020, 142, 17079.
Changotra, A.; Bhaskararao, B.; Hadad, C. M.; Sunoj, R. B.; '
Insights on Absolute and Relative Stereocontrol in Stereodivergent Cooperative Catalysis'
J. Am. Chem. Soc.,2020, 142, 9612.
Bag, S.; Surya, K.; Mondal, A.; Jayarajan, R.; Dutta, U.;
Porey, S.; Sunoj, R. B. ; Maiti, D.; '
Palladium-catalyzed meta-C-H allylation of Arenes: A Unique
Combination of Pyrimidine-based Template and Hexafluoroisopropanol'
J. Am. Chem. Soc.,2020, 142, 12453.
Chen, Y.; Singh, S.; Wu, Y.; Wang, Z.; Hao, W.; Verma, P.; Qiao, J. X.; Sunoj, R. B.; ; Yu, J.-Q. '
Pd-catalyzed gamma-C(sp3)-H Fluorination of Free Amines'
J. Am. Chem. Soc.,2020, 142, 9966.
Pareek, M.; Sunoj, R. B. '
Energetics of Dynamic Kinetic Asymmetric Transformation in Suzuki-Miyaura
Coupling' ACS Catal.,2020, 10, 4349.
Singh, S.; Pareek, M.; Changotra, A.; Banerjee, S.; Bhaskararao, B.; Balamurugan, P ; Sunoj, R. B. '
A Unified Machine Learning Protocol for Asymmetric Catalysis: A
Proof of Concept Demonstration using Asymmetric Hydrogenation' Proc. Natl. Aacd. Sci. (USA).,2020, 117, 1339. (Highlighted in Science, Feb2020 issue, as Editor's choice, https://science.sciencemag.org/content/367/6478/twil).
Bhaskararao, B.; Singh, S.; Anand, M.; Verma, P.; Prakash, P.; Cheruvelil, A.; Malakar, S.; Schaefer, H. F.; Sunoj, R. B. '
Is Silver a Mere Oxidant in Palladium Catalyzed C-H Bond Activation Reactions?' Chem. Sci., 2020, 11, 208.
Sreenithya, A.; Hadad, C. M.; Sunoj, R. B.'
Hypercoordinate Iodine for Catalytic Asymmetric Diamination of Styrene:
Insights into Mechanism, Role of Solvent, and Stereoinduction' Chem. Sci.,2019, 10, 7082.
Reddi, Y.; Tsai, C, -C.,; Avila, C.; Toste, D, F., Sunoj, R. B.; '
Harnessing Noncovalent Interactions in Dual Catalytic Enantioselective
Heck-Matsuda Arylation' J. Am. Chem. Soc.,2019, 141, 998.
Unnikrishnan, A.; Sunoj, R. B.; '
Insights into the Role of Noncovalent Interactions in Distal Functionalization of Aryl C(sp2)–H Bond
' Chem. Sci.,2019, 10, 3826.
Bhaskararao, B.; Sunoj, R. B.'Two Chiral Catalysts in Action: Insights on Cooperativity and Stereoselectivity in Proline and Cinchona-Thiourea Dual Organocatalysis'
' Chem. Sci.,2018, 9, 8738.
Tribedi, S.; Hadad, C. M.; Sunoj, R. B.'
Origin of Stereoselectivity in the Amination of Alcohols using Cooperative Asymmetric
Dual Catalysis Involving Chiral Counterion' Chem. Sci.,2018, 9, 6126.
Maji, A., Reddi, Y.; Sunoj, R. B.; Maiti, D. '
Mechanistic Insights on Orthogonal Selectivity in Heterocycle Synthesis' ACS Catal.,2018, 8, 10111.
Banerjee, S.; Sreenithya, A.; Sunoj, R. B.'
Machine Learning for Predicting Product Distributions in Catalytic Regioselective Reactions' Phys. Chem. Chem. Phys.,2018, 20 ,18311.
Kisan, H.; Sunoj, R. B.'
Insights on the Origin of Regiodivergence in the Parallel Kinetic Resolution of rac-Aziridines using a Chiral Lanthanum-Yttrium Bimetallic Catalyst' ACS Catal.,2018, 8, 7633.
Liu, Z.; Patel, C.; Sunoj, R. B.; Harvey, J. '
Mechanism and Reactivity in the Morita-Baylis-Hillman Reaction: The Challenges of Accurate Computations
' Phys. Chem. Chem. Phys.,2017, 19, 30647.
Bhaskararao, B.; Sunoj, R. B.;'
Asymmetric Dual Chiral Catalysis using Iridium-Phosphoramidites and
Diarylprolinol Silyl Ethers: Insights on Stereodivergence
' ACS Catal.,2017, 7, 6675.
Singh, S.; Surya, K.; Sunoj, R. B.'
Aliphatic C(sp3)-H Bond Activation Using Nickel Catalysis: Mechanistic
Insights on Regioselective Arylation' J. Org. Chem.,2017, 82, 9619.
Sreenithya, A.; Patel, C.; Hadad, C. M. Sunoj, R. B.'
Hypercoordinate Iodine Catalysts in Enantioselective Transformation: The
Role of Catalyst Folding in Stereoselectivity' ACS Catal.,2017, 7, 4189.
Changotra, A.; Das, S.; Sunoj, R. B.'
Reversing Enantioselectivity using Noncovalent Interactions in Asymmetric
Dearomatization of β-Naphthols: The Power of 3,3' Substituents in Chiral Phosphoric
Acid Catalysts' Org. Lett.,2017, 19, 2354.
Avila, C.; Patel, J.; Reddi, Y.; Saito, M.; Nelson, H.; Shunatona, M.; Sigman, M.; Sunoj, R. B.; Toste, F. D. '
Enantioselective Heck-Matsuda Arylations via Chiral Anion Phase Transfer of Aryl Diazonium Salts' Angew. Chemie. Int. Ed.,2017, 56, 5806.
Kumarasamy, E.; Raghunathan, R.; Kandappa, S.; Sreenithya, A.; Jockusch, S.; Sunoj, R. B.; Sivaguru, J. 'Transposed Paternò-Büchi Reaction' J. Am. Chem. Soc.,2017, 139, 655.
Reddi, Y.; Sunoj, R. B.;'
Origin of Stereoselectivity in Cooperative Asymmetric Catalysis Involving
N-Heterocylic Carbenes and Lewis Acids toward the Synthesis of Spirooxindole
Lactone' ACS Catal.,2017, 7, 530.
Sreenithya, A.; Surya, K. Sunoj, R. B.;'
Hypercoordinate Iodine(III) Promoted Reactions and Catalysis: An Update on Current Mechanistic Understanding' WIRES: Computational Molecular Science,2017, (Accepted for publication).
Sunoj, R. B.'
Transition State Models for Understanding the Origin of Chiral Induction in Asymmetric Catalysis' Acc. Chem. Res.,2016, 49, 1019.
Pareek, M.; Sunoj, R. B.;'
Cooperative Asymmetric Catalysis by N-Heterocyclic Carbenes and Brønsted
Acid in a γ-Lactam Formation: Insights on Mechanism and Stereoselectivity' ACS Catal.,2016, 6, 3118.
Anand, M.; Sunoj, R. B.; Schaefer, H. F. '
Palladium–Silver Cooperativity in an Aryl Amination Reaction through C-H
Functionalization
' ACS Catal.,2016, 6, 696.
Bhaskararao, B.; Sunoj, R. B.;'
Origin of Stereodivergence in Cooperative Asymmetric Catalysis with
Simultaneous Involvement of Two Chiral Catalysts
' J. Am. Chem. Soc.,2015, 137, 15712.
Reddi, Y.; Sunoj, R. B.;'
Mechanistic Studies on Stereoselective Organocatalytic Direct β-C−H
Activation in an Aliphatic Chain by Chiral N-Heterocyclic Carbenes
' ACS Catalysis,2015, 5, 5794.
Reddi, Y.; Sunoj, R. B.;'
Asymmetric Dual-Catalytic Cascade by Chiral N-Heterocyclic Carbene and
Quinuclidine: Mechanism and Origin of Enantioselectivity in Benzofuranone Formation
' ACS Catalysis,2015, 5, 1596.
Jindal, G.; Kisan, H. K.; Sunoj, R. B.;'
Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods
' ACS Catalysis,2015, 5, 480.
Jindal, G.; Sunoj, R. B.;'
Importance of Ligand Exchanges in Pd(II)-Brønsted Acid Cooperative
Catalytic Approach to Spirocyclic Rings
' J. Am. Chem. Soc.,2014, 136, 15998.
Jindal, G.; Sunoj, R. B.;'
Mechanistic Insights on Cooperative Asymmetric Multi-Catalysis using Chiral
Counterions' J. Org. Chem.,2014, 79, 7600.
Anand, M.; Sunoj, R. B.; Schaefer, H. F. 'Non-Innocent Additives in a Palladium(II)-Catalyzed C-H Bond Activation
Reaction: Insights into Multi-Metallic Active Catalysts' J. Am. Chem. Soc.,2014, 136, 5535.(communication)
Sunoj, R. B. , Anand, M. 'Microsolvated Transition State Models for Improved
Insights on Chemical Properties and Reaction Mechanisms' Phys. Chem. Chem. Phys.,2012, 14, 12715.
Shinisha, C. B.; Sunoj, R. B.'Transition State Models for Probing
Stereoinduction in Evans Chiral Auxiliary-Based Asymmetric Aldol Reactions' J. Am. Chem. Soc.,2010, 132, 12315.
Sharma, A. K.; Sunoj, R. B.'Enamine versus Oxazolidinone: What Controls
Stereoselectivity in Proline-Catalyzed Asymmetric Aldol Reactions?' Angew. Chemie. Int. Ed.,2010, 49, 6373.
Roy, D.; Sunoj, R. B. 'Water-Catalysis in Morita-Baylis-Hillman Reaction:
A Mechanistic Perspective' Chem. Eur. J.,2008, 14, 10530.
Shinisha, C. B.; Sunoj, R. B.'Bicyclic Proline Analogues as Organocatalysts for
Stereoselective Aldol Reactions: An In-Silico Density Functional Theory Study' Org. Biomol. Chem., 2007, 5, 1287.
Book Chapters and Reviews : (Invited)
Sunoj, R. B.'Covalent Activations: Rationalizing Reactivity and Selectivity in Iminium- and Enamine-Catalyzed Reactions’ in Comprehensive Enantioselective Organocatalysis: Catalysis, Reactions, and Applications. Dalko (Ed.,), Wiley-VCH'
2012.
Sunoj, R. B.'Theoretical Aspects of Organoselenium Chemistry’ in ‘Patai’s Chemistry of Functional Groups: Organic Selenium and Tellurium Compounds, Volume 3, John Wiley&Sons, UK.'
2011.
Sunoj, R. B.'Proline-Derived Organocatalysis: A Paradigm for Synergism between Theory and Experiments' Wiley Interdisciplinary Reviews: Computational Molecular Science,2011, 1, 920.
Singh, H. B.; Mukherjee, A.; Zade, S.; Sunoj, R. B.'Organoselenium Chemistry: Role of Intramolecular Interactions' Chem. Rev.,2010, 110, 4357.
Shinisha, C. B.; Janardanan, D.; Sunoj, R. B.'Design of Catalysts for Aymmetric Organic Reactions through Density Functional Calculations’ in ‘Challenges and Advances in Computational Chemistry and Physics’ Editor Jerzy Leszczynski, Springer Science'
2010.