| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 907 | 2021 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 885 | 2020 |
| 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), 2020 | 823 | 2020 |
| Recent developments in libxc—A comprehensive library of functionals for density functional theory S Lehtola, C Steigemann, MJT Oliveira, MAL Marques SoftwareX 7, 1-5, 2018 | 686 | 2018 |
| Microscopic structure of water at elevated pressures and temperatures CJ Sahle, C Sternemann, C Schmidt, S Lehtola, S Jahn, L Simonelli, ... Proceedings of the National Academy of Sciences 110 (16), 6301-6306, 2013 | 181 | 2013 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 140 | 2023 |
| CASSCF with extremely large active spaces using the adaptive sampling configuration interaction method DS Levine, D Hait, NM Tubman, S Lehtola, KB Whaley, M Head-Gordon Journal of chemical theory and computation 16 (4), 2340-2354, 2020 | 136 | 2020 |
| Unitary optimization of localized molecular orbitals S Lehtola, H Jónsson Journal of chemical theory and computation 9 (12), 5365-5372, 2013 | 108 | 2013 |
| Pipek–Mezey orbital localization using various partial charge estimates S Lehtola, H Jónsson Journal of chemical theory and computation 10 (2), 642-649, 2014 | 106 | 2014 |
| ERKALE—A flexible program package for X‐ray properties of atoms and molecules J Lehtola, M Hakala, A Sakko, K Hämäläinen Journal of computational chemistry 33 (18), 1572-1585, 2012 | 97 | 2012 |
| A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules S Lehtola International Journal of Quantum Chemistry 119 (19), e25968, 2019 | 95 | 2019 |
| Structure of liquid linear alcohols J Lehtola, M Hakala, K Hamalainen The Journal of Physical Chemistry B 114 (19), 6426-6436, 2010 | 95 | 2010 |
| Variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals S Lehtola, H Jonsson Journal of chemical theory and computation 10 (12), 5324-5337, 2014 | 92 | 2014 |
| ET; Sun, C.; Sun, S Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... N, 0 | 89 | |
| Complex orbitals, multiple local minima, and symmetry breaking in Perdew–Zunger self-interaction corrected density functional theory calculations S Lehtola, M Head-Gordon, H Jónsson Journal of chemical theory and computation 12 (7), 3195-3207, 2016 | 82 | 2016 |
| An overview of self-consistent field calculations within finite basis sets S Lehtola, F Blockhuys, C Van Alsenoy Molecules 25 (5), 1218, 2020 | 71 | 2020 |
| Assessment of initial guesses for self-consistent field calculations. Superposition of atomic potentials: Simple yet efficient S Lehtola Journal of chemical theory and computation 15 (3), 1593-1604, 2019 | 69 | 2019 |
| Benchmarking magnetizabilities with recent density functionals S Lehtola, M Dimitrova, H Fliegl, D Sundholm Journal of chemical theory and computation 17 (3), 1457-1468, 2021 | 67 | 2021 |
| Stretched or noded orbital densities and self-interaction correction in density functional theory C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ... The Journal of Chemical Physics 150 (17), 2019 | 67 | 2019 |
| Free and open source software for computational chemistry education S Lehtola, AJ Karttunen Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1610, 2022 | 53 | 2022 |
Mikko HakalaAalto UniversityVerified email at helsinki.fi