*corresponding author
2023
43. “Inferring the Energetics of CO2–Aniline Adduct Formation from Vibrational Spectroscopy,” Delibas, B.; Kron, K. J.; Salazar, N.; Cotton, D. E.; Mallikarjun Sharada, S.; Dawlaty, J. M. 2023, Journal of Physical Chemistry A, 127, 24, 5162–5170. 🔗
42. “Matrix Approximation with Side Information: When Column Sampling is Enough,” Chae, J.; Narayanamurthy, P.; Bac, S.; Mallikarjun Sharada, S.;Mitra, U. In review.
41 . “Controlling Selectivity for Dechlorination of Poly(Vinyl Chloride) with (Xantphos)RhCl,” Bush, N.; Assefa, M.; Bac, S.; Mallikarjun Sharada, S.; Fieser, M. In review.
40. “Thermochemical reduction yields novel iron nanophase during decomposition of the perovskite CaTi1-xFexO3-δ,” Luong, J.; Tsung, A.; Humphrey, N.; Guo, H.; Lam, B.; Mallikarjun Sharada, S.; Bowman, W. J. 2023, ACS Applied Materials and Interfaces, Accepted.
39. “A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes,” Lan, Z.; Toney, J.; Mallikarjun Sharada, S. (Emerging Investigator Series) 2023, Catalysis Science and Technology, 13, 342-351. 🔗
2022
38. (Book Chapter) “Transition structures, reaction paths, and kinetics: Methods and applications in catalysis,” Bac, S.; Lan, Z.; Mallikarjun Sharada, S. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2022, Elsevier. 🔗
37. “Recent advances towards efficient calculation of higher nuclear derivatives in quantum chemistry,” Bac, S.; Patra, A.; Kron, K. J.; Mallikarjun Sharada, S.; 2022, The Journal of Physical Chemistry A, 126, 7795-7805. 🔗
36. “A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions” Bac, S.; Quiton, S. J.; Kron, K. J.; Chae, J.; Mitra, U.; Mallikarjun Sharada, S. J. Chem. Phys. 2022, 156, 184119. 🔗
35. “Organic Photoredox Catalysts for CO2 Reduction: Driving Discovery with Genetic Algorithms”. Kron, K. J.; Rodriguez-Katakura, A.; Regu, P.; Reed, M.; Elhessen, R.; Mallikarjun Sharada, S.* J. Chem. Phys. 2022, 156, 184109. 🔗
34. “Modeling and Characterization of Exciplexes Constituting Photoredox Cycles for CO2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy”. Kron, K. J.; Hunt, J. R.; Dawlaty, J. M.; Mallikarjun Sharada, S*. J. Phys. Chem. A. 2022, 126 (15) 2319-2329. 🔗
33. “Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm” Quiton, S. J.; Chae, J.; Bac, S.; Kron, K. J.; Mitra, U.; Mallikarjun Sharada, S.* J. Chem. Theory Comput. 2022. 🔗
32. “Transition Structures, Reaction Paths, and Kinetics: Methods and Applications in Catalysis” Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (Book). Bac, S.; Lan, Z.; Mallikarjun Sharada, S.* Elsevier. 2022. 🔗
31. “Kinetics and mechanistic details of bulk ZnO dissolution using a thiol–imidazole system” Koskela, K. M.; Quiton, S. J.; Mallikarjun Sharada, S.*; Williams, T. J.*; Brutchey, R. L. (Edge Article) Chem. Sci., 2022, Advance Article. 🔗
30. “CO Oxidation with Atomically Dispersed Catalysts: Insights from the Energetic Span Model.” Bac, S.; Mallikarjun Sharada, S.* ACS Catalysis. 2022, 12 (3), 2064-2076 🔗
29. “A computational study of the mechanism of chloroalkane dechlorination with Rh(i) complexes” Bac, S.; Fieser, M. E.; Mallikarjun Sharada, S.* Phys. Chem. Chem. Phys. 2022, 24, 3518-3522. 🔗
2021
28. “Photoredox Chemistry with Organic Catalysts: Role of Computational Methods” Kron, K. J.; Rodriguez-Katakura, A.; Elhessen, R.; Mallikarjun Sharada, S.* ACS Omega. (Invited) 2021, 6, (49), 33253-33264. 🔗
27. “Perspective and Challenges in Electrochemical Approaches for Reactive CO2 Separations”. Gurkan, B.; Su, X.; Klemm, A.; Kim, Y.; Mallikarjun Sharada, S.; Rodriguez-Katakura, A.; Kron, K. J. iScience. 2021, 24 (12), 103422. 🔗
26. “Probing the Ligand Exchange of N-Heterocyclic Carbene-Capped Ag2S Nanocrystals with Amines and Carboxylic Acids,” Smock, S. R.; Alimento, R.; Mallikarjun Sharada, S.*; Brutchey, R. L. Inorg. Chem. 2021, 60, 13699-13706.🔗
25. “Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study,” Humphrey, N.; Bac, S.; Mallikarjun Sharada, S.* J. Chem. Phys. Special Issue 2021, 154, 234709. 🔗
24. “A framework for constructing linear free energy relationships to design molecular transition metal catalysts,” Lan, Z.; Mallikarjun Sharada, S.* Phys. Chem. Chem. Phys. Special Issue (Invited) 2021, 23, 15543-15556. 🔗
23. “Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts,” Mao, Y.; Loipersberger, M.; Kron, K.; Derrick, J. S.; Chang, C.; Mallikarjun Sharada, S.; Head-Gordon, M.* Chem. Sci., 2021, 12, 1398-1414. 🔗
2020
22. “Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt1/TiO2 Catalysts,” Humphrey, N.; Bac, S.; Mallikarjun Sharada, S.* J. Phys. Chem. C. 2020, 124, 24187-24195.🔗
21. “Heterobimetallic complexes of IrM (M= Fe II, Co II, and Ni II) core and bridging 2-(diphenylphosphino) pyridine: electronic structure and electrochemical behavior,” Cherepakhin, V.; Hellman, A.; Lan, Z.; Mallikarjun Sharada, S.; Williams, T. J.* Dalton Trans. 2020, 49, 10509-10515. 🔗
20. “A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions” Quiton, S. J.; Mitra, U.; Sharada, S. M*. J. Chem. Phys. Special Issue, 2020, 153, 054122. 🔗
19. “Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts” Kron, K. J.; Gomez, S. J.; Cave, R. J.; Sharada, S. M*. J. Phys. Chem. A. 2020, 124, 5359-5368. 🔗
18. “A new mechanism of metal-ligand cooperative catalysis in transfer hydrogenation of ketones” Demianets, I.; Cherepakhin, V.; Maertens, A.; Lauridsen, P. J.; Sharada, S. M; Williams, T. J*. Polyhedron, 2020,182, 114508. 🔗
17. “Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3-xP Nanocrystals” Tappan, B.A.; Chen, K.; Lu, H.; Sharada, S. M.; Brutchey, R. L*. ACS Appl. Mater. Interfaces, 2020, 12, 16394-16401. 🔗
16. “Linear free energy relationships for transition metal chemistry: Case study of CH activation with copper-oxygen complexes” Lan, Z; Mallikarjun Sharada, S.* Phys. Chem. Chem. Phys., 2020 HOT Article, 2020, 22, 7155-7159. 🔗
2019
15. “Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset,” Mallikarjun Sharada, S.; Karlsson, R. K. B.; Maimaiti, Y.; Voss, J.; Bligaard, T. Phys. Rev. B, 2019, 100, 035439.🔗
2018
14. “Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes,” Lan, Z.; Mallikarjun Sharada, S.* Phys. Chem. Chem. Phys., 2018 HOT article, 2019, 20, 25602-25614. 🔗
13. “A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis,” Zhang, L.; Mallikarjun Sharada, S.; Singh, A. R.; Rohr, B. A.; Su, Y.; Qiao, L.; Nørskov, J. K. Phys. Chem. Chem. Phys., 2018, 20, 4982-4989.🔗
2017
12. “SBH10: A benchmark database of barrier heights on transition metal surfaces,” Mallikarjun Sharada, S.; Bligaard, T.; Luntz, A. C.; Kroes, G.-J.; Nørskov, J. K. J. Phys. Chem. C. ACS Editor’s Choice, 2017, 121, 19807-19815.🔗
11. “Theoretical analysis of the influence of pore geometry on monomolecular cracking and dehydrogenation of n-butane in Brønsted-acid zeolites,” Van der Mynsbrugge, J.; Janda, A.; Mallikarjun Sharada, S.; Lin, L-C.; Van Speybroeck, V.; Head-Gordon, M.; Bell, A. T. ACS Catal., 2017, 7, 2685-2697.🔗
2015
10. “Wavefunction stability analysis without analytical electronic hessians: Application to orbital- optimized second order Møller-Plesset theory and VV10-containing density functionals,” Mallikarjun Sharada, S.; Stuck, D.; Sundstrom, E. J.; Bell, A. T.; Head-Gordon, M. Mol. Phys., Special Issue, 2015, 113, 1802-1808.🔗
9. “Ethane and propane dehydrogenation over PtIr/Mg (Al) O,” Wu, J.; Mallikarjun Sharada, S.; Ho, C.; Hauser, A. W.; Head-Gordon, M.; Bell, A. T. Appl. Catal. A: General, 2015, 506, 25-32.🔗
8. “Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites,” Janda, A.; Vlaisavljevich, B.; Lin, L.-C.; Mallikarjun Sharada, S.; Smit, B.; Head-Gordon, M.; Bell, A. T. J. Phys. Chem. C., 2015, 119, 10427-10438.🔗
7. “Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies,” Li, Y.-P.; Gomes, J.; Mallikarjun Sharada, S.; Bell, A. T.; Head-Gordon, M. J. Phys. Chem. C, 2015, 119, 1840-1850. 🔗
6. “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package,” Shao, Y.; Gan Z.; Epifanovsky, E.; …; Mallikarjun Sharada, S. et al. Mol. Phys., 2015, 113, 184-215.🔗
2014
5. “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches,” Mallikarjun Sharada, S.; Bell, A. T.; Head-Gordon, M. J. Chem. Phys. 2014, 140, 164115.🔗
2013
4. “Insights into the kinetics of cracking & dehydrogenation reactions of light alkanes in H-MFI,” Mallikarjun Sharada, S.; Zimmerman, P. M.; Bell, A. T.; Head-Gordon, M. J. Phys. Chem. C. 2013, 117, 12600-12611.🔗
2012
3. “Automated transition state searches without evaluating the hessian,” Mallikarjun Sharada, S.; Zimmerman, P. M.; Bell, A. T.; Head-Gordon, M. Special Issue, J. Chem. Theory Comput. 2012, 8, 5166-5174.🔗
Pre-2012
2. “A comprehensive single-particle model for solid-state polymerization of poly(L-lactic acid),” Katiyar, V.; Mallikarjun Sharada, S.; Nanavati, H. J. Appl. Polymer Sci. 2011, 122, 2966-2980.🔗
1. “Degradation of water soluble polymers under combined ultrasonic and ultraviolet radiation,” Aarthi, T.; Mallikarjun Sharada, S.; Madras, G. Ind. Eng. Chem. Res., 2007, 46, 6204-6210.🔗