| The atomic simulation environment—a Python library for working with atoms AH Larsen, JJ Mortensen, J Blomqvist, IE Castelli, R Christensen, ... Journal of Physics: Condensed Matter 29 (27), 273002, 2017 | 3843 | 2017 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 625 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 216 | 2020 |
| Electrocatalytic Production of H2O2 by Selective Oxygen Reduction Using Earth-Abundant Cobalt Pyrite (CoS2) H Sheng, ED Hermes, X Yang, D Ying, AN Janes, W Li, JR Schmidt, S Jin ACS Catalysis 9 (9), 8433-8442, 2019 | 201 | 2019 |
| Roles of Monomer Binding and Alkoxide Nucleophilicity in Aluminum-Catalyzed Polymerization of ε-Caprolactone K Ding, MO Miranda, B Moscato-Goodpaster, N Ajellal, LE Breyfogle, ... Macromolecules 45 (13), 5387-5396, 2012 | 88 | 2012 |
| GPAW: An open Python package for electronic structure calculations JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ... The Journal of Chemical Physics 160 (9), 2024 | 61 | 2024 |
| Accelerated saddle point refinement through full exploitation of partial Hessian diagonalization ED Hermes, K Sargsyan, HN Najm, J Zádor Journal of chemical theory and computation 15 (11), 6536-6549, 2019 | 29 | 2019 |
| Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis ED Hermes, GR Jenness, JR Schmidt Molecular simulation 41 (1-3), 123-133, 2015 | 24 | 2015 |
| Micki: A python-based object-oriented microkinetic modeling code ED Hermes, AN Janes, JR Schmidt The Journal of chemical physics 151 (1), 2019 | 22 | 2019 |
| Sella, an open-source automation-friendly molecular saddle point optimizer ED Hermes, K Sargsyan, HN Najm, J Zádor Journal of Chemical Theory and Computation 18 (11), 6974-6988, 2022 | 13 | 2022 |
| Mechanistic insights into solution-phase oxidative esterification of primary alcohols on Pd (111) from first-principles microkinetic modeling ED Hermes, AN Janes, JR Schmidt ACS Catalysis 8 (1), 272-282, 2018 | 12 | 2018 |
| Geometry optimization speedup through a geodesic approach to internal coordinates ED Hermes, K Sargsyan, HN Najm, J Zádor The Journal of Chemical Physics 155 (9), 2021 | 9 | 2021 |
| A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation EJ Bylaska, K Waters, ED Hermes, J Zádor, KM Rosso Materials Theory 4 (1), 3, 2020 | 7 | 2020 |
| Pynta─ An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics MS Johnson, M Gierada, ED Hermes, DH Bross, K Sargsyan, HN Najm, ... Journal of Chemical Information and Modeling 63 (16), 5153-5168, 2023 | 6 | 2023 |
| NWChem: Past, present, and future A Edoardo, E Bylaska, W Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102, 2020 | 3 | 2020 |
| Deep Learning of ab initio Hessians for Transition State Optimization ECY Yuan, A Kumar, X Guan, ED Hermes, AS Rosen, J Zádor, ... arXiv preprint arXiv:2405.02247, 2024 | 1 | 2024 |
| Realistic Models for Theoretical Studies of Heterogeneous Catalysis ED Hermes The University of Wisconsin-Madison, 2018 | 1 | 2018 |
| Analytical ab initio hessian from a deep learning potential for transition state optimization ECY Yuan, A Kumar, X Guan, ED Hermes, AS Rosen, J Zádor, ... Nature Communications 15 (1), 8865, 2024 | | 2024 |
| GPAW: open Python package for electronic-structure calculations J Jørgen Mortensen, A Hjorth Larsen, M Kuisma, AV Ivanov, ... arXiv e-prints, arXiv: 2310.14776, 2023 | | 2023 |
| pynta: An automated workflow code for reaction path exploration on surfaces. M Johnson, M Gierada, DH Bross, ED Hermes, C Blais, CF Goldsmith, ... Sandia National Lab.(SNL-NM), Albuquerque, NM (United States); Sandia …, 2022 | | 2022 |
