| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 1283 | 2017 |
| Psi4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of Chemical Physics 152 (18), 184108, 2020 | 823 | 2020 |
| Revised damping parameters for the D3 dispersion correction to density functional theory DGA Smith, LA Burns, K Patkowski, CD Sherrill The journal of physical chemistry letters 7 (12), 2197-2203, 2016 | 461 | 2016 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 158 | 2018 |
| Development and Benchmarking of Open Force Field v1. 0.0—the Parsley Small-Molecule Force Field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of Chemical Theory and Computation 17 (10), 6262-6280, 2021 | 151 | 2021 |
| The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions LA Burns, JC Faver, Z Zheng, MS Marshall, DGA Smith, ... The Journal of Chemical Physics 147 (16), 161727, 2017 | 125 | 2017 |
| opt_einsum-A Python package for optimizing contraction order for einsum-like expressions DGA Smith, J Gray | 121* | 2018 |
| Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science A Krylov, TL Windus, T Barnes, E Marin-Rimoldi, JA Nash, B Pritchard, ... The Journal of Chemical Physics 149 (18), 180901, 2018 | 95 | 2018 |
| The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data DGA Smith, D Altarawy, LA Burns, M Welborn, LN Naden, L Ward, S Ellis, ... Wiley Interdisciplinary Reviews: Computational Molecular Science, e1491, 2020 | 92 | 2020 |
| OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy AS Christensen, SK Sirumalla, Z Qiao, MB O’Connor, DGA Smith, F Ding, ... The Journal of Chemical Physics 155 (20), 204103, 2021 | 84 | 2021 |
| # COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... bioRxiv, 2021 | 80 | 2021 |
| PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces AS Abbott, JM Turney, B Zhang, DGA Smith, D Altarawy, HF Schaefer III Journal of chemical theory and computation 15 (8), 4386-4398, 2019 | 79 | 2019 |
| Basis set convergence of the post-CCSD (T) contribution to noncovalent interaction energies DGA Smith, P Jankowski, M Slawik, HA Witek, K Patkowski Journal of chemical theory and computation 10 (8), 3140-3150, 2014 | 62 | 2014 |
| Highly accurate potential energy surface for the He–H2 dimer BW Bakr, DGA Smith, K Patkowski The Journal of chemical physics 139 (14), 144305, 2013 | 60 | 2013 |
| Benchmarking the CO2 adsorption energy on carbon nanotubes DGA Smith, K Patkowski The Journal of Physical Chemistry C 119 (9), 4934-4948, 2015 | 54 | 2015 |
| Driving torsion scans with wavefront propagation Y Qiu, DGA Smith, CD Stern, M Feng, H Jang, LP Wang The Journal of Chemical Physics 152 (24), 244116, 2020 | 44 | 2020 |
| Characteristic Contrast in Δ f min Maps of Organic Molecules Using Atomic Force Microscopy NJ van der Heijden, P Hapala, JA Rombouts, J van der Lit, D Smith, ... ACS nano 10 (9), 8517-8525, 2016 | 41 | 2016 |
| Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study DGA Smith, K Patkowski Journal of chemical theory and computation 9 (1), 370-389, 2013 | 41 | 2013 |
| Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational … DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of Chemical Physics 155 (20), 204801, 2021 | 40 | 2021 |
| Sharing data from molecular simulations M Abraham, R Apostolov, J Barnoud, P Bauer, C Blau, AMJJ Bonvin, ... Journal of chemical information and modeling 59 (10), 4093-4099, 2019 | 39 | 2019 |
Konrad PatkowskiDepartment of Chemistry and Biochemistry, Auburn Universityauburn.edu üzerinde doğrulanmış e-posta adresine sahip
