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Publications

* corresponding author

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. Physical Review B, 2019, 100, 035439.🔗


2018

14. “Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes,”

Lan, Z.; Mallikarjun Sharada, S.* Physical Chemistry Chemical Physics, 2018 PCCP 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. Physical Chemistry Chemical Physics, 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. ACS Editor’s Choice, The Journal of Physical Chemistry C, 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 Catalysis, 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. Special Issue, Molecular Physics, 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. Applied Catalysis 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. The Journal of Physical Chemistry 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. The Journal of Physical Chemistry 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. Molecular Physics, 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. The Journal of Chemical Physics, 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. Journal of Physical Chemistry 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, Journal of Chemical Theory and Computation, 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. Journal of Applied Polymer Science, 2011, 122, 2966-2980.🔗

1. “Degradation of water soluble polymers under combined ultrasonic and ultraviolet radiation,”

Aarthi, T.; Mallikarjun Sharada, S.; Madras, G. Industrial and Engineering Chemistry Research, 2007, 46, 6204-6210.🔗