| Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways K Mathew, R Sundararaman, K Letchworth-Weaver, TA Arias, RG Hennig The Journal of chemical physics 140 (8), 2014 | 2084 | 2014 |
| JDFTx: Software for joint density-functional theory R Sundararaman, K Letchworth-Weaver, KA Schwarz, D Gunceler, ... SoftwareX 6, 278-284, 2017 | 340 | 2017 |
| Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge K Letchworth-Weaver, TA Arias Physical Review B—Condensed Matter and Materials Physics 86 (7), 075140, 2012 | 329 | 2012 |
| The importance of nonlinear fluid response in joint density-functional theory studies of battery systems D Gunceler, K Letchworth-Weaver, R Sundararaman, KA Schwarz, ... Modelling and Simulation in Materials Science and Engineering 21 (7), 074005, 2013 | 221 | 2013 |
| Rapid and accurate calculation of the Voigt function KL Letchworth, DC Benner Journal of Quantitative Spectroscopy and Radiative Transfer 107 (1), 173-192, 2007 | 151 | 2007 |
| Structure of the Photo-catalytically Active Surface of SrTiO3 M Plaza, X Huang, JYP Ko, M Shen, BH Simpson, J Rodríguez-López, ... Journal of the American Chemical Society 138 (25), 7816-7819, 2016 | 82 | 2016 |
| Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz R Sundararaman, KA Schwarz, K Letchworth-Weaver, TA Arias The Journal of Chemical Physics 142 (5), 2015 | 69 | 2015 |
| Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations R Sundararaman, K Letchworth-Weaver, KA Schwarz The Journal of chemical physics 148 (14), 2018 | 50 | 2018 |
| A computationally efficacious free-energy functional for studies of inhomogeneous liquid water R Sundararaman, K Letchworth-Weaver, TA Arias The Journal of chemical physics 137 (4), 2012 | 41 | 2012 |
| A recipe for free-energy functionals of polarizable molecular fluids R Sundararaman, K Letchworth-Weaver, TA Arias The Journal of chemical physics 140 (14), 2014 | 28 | 2014 |
| JDFTx R Sundararaman, D Gunceler, K Letchworth-Weaver, TA Arias Available at jdftx. org/. Accessed November 2, 2016, 2012 | 27 | 2012 |
| How heteroepitaxy occurs on strontium titanate S Cook, K Letchworth-Weaver, IC Tung, TK Andersen, H Hong, LD Marks, ... Science advances 5 (4), eaav0764, 2019 | 25 | 2019 |
| Framework for solvation in quantum Monte Carlo KA Schwarz, R Sundararaman, K Letchworth-Weaver, TA Arias, ... Physical Review B—Condensed Matter and Materials Physics 85 (20), 201102, 2012 | 24 | 2012 |
| Controlling Interfacial Properties of Lithium‐Ion Battery Cathodes with Alkylphosphonate Self‐Assembled Monolayers BG Nicolau, A Petronico, K Letchworth‐Weaver, Y Ghadar, RT Haasch, ... Advanced Materials Interfaces 5 (10), 1701292, 2018 | 23 | 2018 |
| Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data KJ Harmon, K Letchworth-Weaver, AP Gaiduk, F Giberti, F Gygi, ... Physical Review Materials 4 (11), 113805, 2020 | 14 | 2020 |
| Nonlinear solvation models: Dendrite suppression on lithium surfaces D Gunceler, KA Schwarz, R Sundararaman, K Letchworth-Weaver, ... 16th International Workshop on Computation Physics and Materials Science …, 2013 | 6 | 2013 |
| Effect of undercoordinated Ag (111) defect sites on the adsorption of ethanol DA Schlosser, D Yehorova, H Kaleem, EM Maxwell, JS Baker, MZ Gillum, ... Journal of Vacuum Science & Technology A 38 (3), 2020 | 2 | 2020 |
| Microscopically Detailed Joint Density-Functional Theory for the Electrode-Electrolyte Interface K Letchworth Weaver | 2 | 2016 |
| Optimization of the speed dependent line shape calculation K Letchworth College of William and Mary, 2007 | 2 | 2007 |
| First principles free-energy theory of solvation with atomic scale liquid structure K Letchworth-Weaver, R Sundararaman, TA Arias arXiv preprint arXiv:1710.05005, 2017 | 1 | 2017 |
