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Sharada, Shaama Mallikarjun, Bell, Alexis T., Head-Gordon, Martin (2014) A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches. The Journal of Chemical Physics, 140 (16). 164115pp. doi:10.1063/1.4871660

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Reference TypeJournal (article/letter/editorial)
TitleA finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches
JournalThe Journal of Chemical Physics
AuthorsSharada, Shaama MallikarjunAuthor
Bell, Alexis T.Author
Head-Gordon, MartinAuthor
Year2014 (April 28)Volume140
Issue16
PublisherAIP Publishing
DOIdoi:10.1063/1.4871660Search in ResearchGate
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Mindat Ref. ID2367577Long-form Identifiermindat:1:5:2367577:3
GUID0
Full ReferenceSharada, Shaama Mallikarjun, Bell, Alexis T., Head-Gordon, Martin (2014) A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches. The Journal of Chemical Physics, 140 (16). 164115pp. doi:10.1063/1.4871660
Plain TextSharada, Shaama Mallikarjun, Bell, Alexis T., Head-Gordon, Martin (2014) A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches. The Journal of Chemical Physics, 140 (16). 164115pp. doi:10.1063/1.4871660
In(2014, April) The Journal of Chemical Physics Vol. 140 (16) AIP Publishing

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Mallikarjun Sharada, Shaama, Bell, Alexis T., Head-Gordon, Martin (2014) Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]. The Journal of Chemical Physics, 140 (22). 229902pp. doi:10.1063/1.4883888
Sharada, Shaama Mallikarjun, Stück, David, Sundstrom, Eric J., Bell, Alexis T., Head-Gordon, Martin (2015) Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals. Molecular Physics, 113. 1802-1808 doi:10.1080/00268976.2015.1014442
Mallikarjun Sharada, Shaama, Zimmerman, Paul M., Bell, Alexis T., Head-Gordon, Martin (2013) Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI. The Journal of Physical Chemistry C, 117 (24). 12600-12611 doi:10.1021/jp402506m
Goodrow, Anthony, Bell, Alexis T., Head-Gordon, Martin (2008) Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states. The Journal of Chemical Physics, 129 (17). 174109pp. doi:10.1063/1.2992618
Janda, Amber, Vlaisavljevich, Bess, Lin, Li-Chiang, Mallikarjun Sharada, Shaama, Smit, Berend, Head-Gordon, Martin, Bell, Alexis T. (2015) Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites. The Journal of Physical Chemistry C, 119 (19). 10427-10438 doi:10.1021/acs.jpcc.5b01715
Li, Yi-Pei, Gomes, Joseph, Mallikarjun Sharada, Shaama, Bell, Alexis T., Head-Gordon, Martin (2015) 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. The Journal of Physical Chemistry C, 119 (4). 1840-1850 doi:10.1021/jp509921r
Mao, Yuezhi, Loipersberger, Matthias, Kron, Kareesa J., Derrick, Jeffrey S., Chang, Christopher J., Sharada, Shaama Mallikarjun, Head-Gordon, Martin (2021) Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts. Chemical Science, 12 (4) 1398-1414 doi:10.1039/d0sc05327a
Goodrow, Anthony, Bell, Alexis T., Head-Gordon, Martin (2009) Transition state-finding strategies for use with the growing string method. The Journal of Chemical Physics, 130 (24). 244108pp. doi:10.1063/1.3156312
Humphrey, Nicholas, Bac, Selin, Mallikarjun Sharada, Shaama (2021) Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study. The Journal of Chemical Physics, 154 (23) 234709pp. doi:10.1063/5.0054991
Quiton, Stephen Jon, Mitra, Urbashi, Mallikarjun Sharada, Shaama (2020) A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions. The Journal of Chemical Physics, 153 (5) 54122pp. doi:10.1063/5.0018326
Lan, Zhenzhuo, Mallikarjun Sharada, Shaama (2021) A framework for constructing linear free energy relationships to design molecular transition metal catalysts. Physical Chemistry Chemical Physics, 23 (29) 15543-15556 doi:10.1039/d1cp02278d
 
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