| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3209 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 844 | 2021 |
| 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 … YP Li, J Gomes, S Mallikarjun Sharada, AT Bell, M Head-Gordon The Journal of Physical Chemistry C 119 (4), 1840-1850, 2015 | 189 | 2015 |
| SBH10: A benchmark database of barrier heights on transition metal surfaces S Mallikarjun Sharada, T Bligaard, AC Luntz, GJ Kroes, JK Nørskov The Journal of Physical Chemistry C 121 (36), 19807-19815, 2017 | 119 | 2017 |
| A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis L Zhang, SM Sharada, AR Singh, BA Rohr, Y Su, L Qiao, JK Nørskov Physical Chemistry Chemical Physics, 2018 | 98 | 2018 |
| Automated transition state searches without evaluating the Hessian S Mallikarjun Sharada, PM Zimmerman, AT Bell, M Head-Gordon Journal of chemical theory and computation 8 (12), 5166-5174, 2012 | 92 | 2012 |
| Ethane and propane dehydrogenation over PtIr/Mg (Al) O J Wu, SM Sharada, C Ho, AW Hauser, M Head-Gordon, AT Bell Applied Catalysis A: General 506, 25-32, 2015 | 82 | 2015 |
| Insights into the kinetics of cracking and dehydrogenation reactions of light alkanes in H-MFI S Mallikarjun Sharada, PM Zimmerman, AT Bell, M Head-Gordon The Journal of Physical Chemistry C 117 (24), 12600-12611, 2013 | 78 | 2013 |
| Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset SM Sharada, RKB Karlsson, Y Maimaiti, J Voss, T Bligaard Phys. Rev. B 100, 035439, 2019 | 76 | 2019 |
| Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites A Janda, B Vlaisavljevich, LC Lin, S Mallikarjun Sharada, B Smit, ... The Journal of Physical Chemistry C 119 (19), 10427-10438, 2015 | 76 | 2015 |
| Degradation of water soluble polymers under combined ultrasonic and ultraviolet radiation T Aarthi, MS Shaama, G Madras Industrial & engineering chemistry research 46 (19), 6204-6210, 2007 | 56 | 2007 |
| Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts Y Mao, M Loipersberger, KJ Kron, JS Derrick, CJ Chang, SM Sharada, ... Chemical Science 12 (4), 1398-1414, 2021 | 53 | 2021 |
| Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites J Van der Mynsbrugge, A Janda, S Mallikarjun Sharada, LC Lin, ... ACS Catalysis 7 (4), 2685-2697, 2017 | 52 | 2017 |
| Wavefunction stability analysis without analytical electronic Hessians: Application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals SM Sharada, D Stück, EJ Sundstrom, AT Bell, M Head-Gordon Molecular Physics 113 (13-14), 1802-1808, 2015 | 41 | 2015 |
| A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches S Mallikarjun Sharada, AT Bell, M Head-Gordon The Journal of Chemical Physics 140 (16), 164115, 2014 | 40 | 2014 |
| Perspective and challenges in electrochemical approaches for reactive CO2 separations B Gurkan, X Su, A Klemm, Y Kim, SM Sharada, A Rodriguez-Katakura, ... Iscience 24 (12), 2021 | 36 | 2021 |
| Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt1/TiO2 Catalysts N Humphrey, S Bac, S Mallikarjun Sharada The Journal of Physical Chemistry C 124 (44), 24187-24195, 2020 | 23 | 2020 |
| CO oxidation with atomically dispersed catalysts: insights from the energetic span model S Bac, S Mallikarjun Sharada ACS Catalysis 12 (3), 2064-2076, 2022 | 21 | 2022 |
| Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3–xP Nanocrystals BA Tappan, K Chen, H Lu, SM Sharada, RL Brutchey ACS applied materials & interfaces 12 (14), 16394-16401, 2020 | 20 | 2020 |
| Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts KJ Kron, SJ Gomez, Y Mao, RJ Cave, S Mallikarjun Sharada The Journal of Physical Chemistry A, 2020 | 19 | 2020 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
