Publications

J. M. Clary, O. A. Hull, D. Weinberg, R. Sundararaman, M. Del Ben and D. Vigil-Fowler, “Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry”, J. Chem. Theory Comput. 21, 4718 (2025)

A. M. Ganose, H. Sahasrabuddhe, M. Asta, K. Beck, T. Biswas, A. Bonkowski, J. Bustamante, X. Chen, Y. Chiang, D. C. Chrzan, J. Clary, O. A. Cohen, C. Ertural, M. C. Gallant, J. George, S. Gerits, R. E. A. Goodall, R. D. Guha, G. Hautier, M. Horton, T. J. Inizan, A. D. Kaplan, R. S. Kingsbury, M. C. Kuner, B. Li, X. Linn, M. J. McDermott, R. S. Mohanakrishnan, A. N. Naik, J. B. Neaton, S. M. Parmar, K. A. Persson, G. Petretto, T. A. R. Purcell, F. Ricci, B. Rich, J. Riebesell, G.-M. Rignanese, A. S. Rosen, M. Scheffler, J. Schmidt, J.-X. Shen, A. Sobolev, R. Sundararaman, C. Tezak, V. Trinquet, J. B. Varley, D. Vigil-Fowler, D. Wang, D. Waroquiers, M. Wen, H. Yang, H. Zheng, J. Zheng, Z. Zhu and A. Jain, “Atomate2: modular workflows for materials science”, Digital Discovery 4, 1944 (2025)

D. Weinberg, O. A. Hull, J. M. Clary, R.. Sundararaman, D. Vigil-Fowler and M. Del Ben, “Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance”, J. Chem. Theory Comput. 20, 8237 (2024)

C. Tezak, J. Clary, S. Gerits, J. Quinton, B. Rich, N. Singstock, A. Alherz, T. Aubry, S. Clark, R. Hurst, M. Del Ben, C. Sutton, R. Sundararaman, C. Musgrave and D. Vigil-Fowler, “BEAST DB: Grand-Canonical Database of Electrocatalyst Properties”, J. Phys. Chem. C 128, 20165 (2024)

M. M. Kelley, J. Quinton, K. Fazel, N. Karimitari, C. Sutton and R. Sundararaman, “Bridging electronic and classical density-functional theory using universal machine-learned functional approximations”, J. Chem. Phys. 161, 144101 (2024)

K. Fazel, N. Karimitari, T. Shah, C. Sutton and R. Sundararaman, “Improving the reliability of machine learned potentials for modeling inhomogeneous liquids”, J. Comput. Chem. 45, 1821 (2024)

J Clary, M Del Ben, R Sundararaman, D Vigil-Fowler, “Impact of solvation on the GW quasiparticle spectra of molecules”, J. Appl. Phys. 134, 085001 (2023)

S Adhikari, J Clary, R Sundararaman, C Musgrave, D Vigil-Fowler, C Sutton, “Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using ∆-Learning”, Chem. Mater. 35, 8397–8405 (2023)

C. Tezak, N. Singstock, A. AlHerz, D. Vigil-Fowler, C. Sutton, R. Sundararaman and C. Musgrave, “Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps”, ACS Catal. 13, 12894–12903 (2023)

M. Woodcox, A. Mahata, A. Hagerstrom, A. Stelson, C. Muzny, R. Sundararaman and K. Schwarz, “Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response”, J. Chem. Phys. 158, 124122 (2023)

R. Sundararaman and K. Schwarz, “Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes”, J. Chem. Phys. 158, 121102 (2023)

N. R. Singstock, C. B. Musgrave, “How the Bio-Inspired Fe₂Mo₆S₈ Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations”, J. Am. Chem. Soc. 144, 28 (2022)

R. Sundararaman, D. Vigil-Fowler and K. Schwarz, “Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface”, Chem. Rev. 122, 10651 (2022)

A. Shandilya, K. Schwarz and R. Sundararaman, “Interfacial water asymmetry at ideal electrochemical interfaces”, J. Chem. Phys. 156, 014705 (2022)

Y. A. Alsunni, A. W. Alherz, and C. B. Musgrave, “Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory”, J. Phys. Chem. C 125, 23773 (2021)