| 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 | 1231 | 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 | 725 | 2020 |
| The DIRAC code for relativistic molecular calculations T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ... The Journal of Chemical Physics 152 (20), 204104, 2020 | 291 | 2020 |
| Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ... The Journal of Chemical Physics 152 (21), 214115, 2020 | 63 | 2020 |
| The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up JS Spencer, NS Blunt, S Choi, J Etrych, MA Filip, WMC Foulkes, ... Journal of chemical theory and computation 15 (3), 1728-1742, 2019 | 50 | 2019 |
| Reduced‐scaling coupled cluster response theory: Challenges and opportunities TD Crawford, A Kumar, AP Bazanté, R Di Remigio Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (4), e1406, 2019 | 39 | 2019 |
| 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 | 35 | 2021 |
| PCMSolver: an Open-Source Library for Solvation Modeling R Di Remigio, AH Steindal, K Mozgawa, V Weijo, H Cao, L Frediani arXiv preprint arXiv:1804.05895, 2018 | 35 | 2018 |
| Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions R Di Remigio, T Giovannini, M Ambrosetti, C Cappelli, L Frediani Journal of chemical theory and computation 15 (7), 4056-4068, 2019 | 29 | 2019 |
| Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts RD Remigio, M Repisky, S Komorovsky, P Hrobarik, L Frediani, K Ruud Molecular Physics 115 (1-2), 214-227, 2017 | 28 | 2017 |
| Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X … RD Remigio, R Bast, L Frediani, T Saue The Journal of Physical Chemistry A 119 (21), 5061-5077, 2014 | 25 | 2014 |
| Diagrammatic Coupled Cluster Monte Carlo CJC Scott, R Di Remigio, TD Crawford, AJW Thom The journal of physical chemistry letters 10 (5), 925-935, 2019 | 23 | 2019 |
| A polarizable continuum model for molecules at spherical diffuse interfaces R Di Remigio, K Mozgawa, H Cao, V Weijo, L Frediani The Journal of chemical physics 144 (12), 124103, 2016 | 16 | 2016 |
| Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements M Bugeanu, R Di Remigio, K Mozgawa, SS Reine, H Harbrecht, ... Physical Chemistry Chemical Physics 17 (47), 31566-31581, 2015 | 14 | 2015 |
| Combining frozen‐density embedding with the conductor‐like screening model using Lagrangian techniques for response properties N Schieschke, R Di Remigio, L Frediani, J Heuser, S Höfener Journal of computational chemistry 38 (19), 1693-1703, 2017 | 12 | 2017 |
| CMake Cookbook: Building, testing, and packaging modular software with modern CMake R Bast, R Di Remigio Packt Publishing Ltd, 2018 | 10 | 2018 |
| Theory and implementation of a novel stochastic approach to coupled cluster CJC Scott, R Di Remigio, TD Crawford, AJW Thom The Journal of Chemical Physics 153 (14), 144117, 2020 | 8 | 2020 |
| Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation R Di Remigio, MTP Beerepoot, Y Cornaton, M Ringholm, AH Steindal, ... Physical Chemistry Chemical Physics 19 (1), 366-379, 2017 | 7 | 2017 |
| Tensor representations and symmetry in many-electron wave functions TD Crawford, R Di Remigio Annual Reports in Computational Chemistry 15, 79-101, 2019 | 1 | 2019 |
| Proceedings of the SC15 Workshop on Producing High Performance and Sustainable Software for Molecular Simulation C Trott, TR Shan, S Moore, A Thompson, S Plimpton, M Höhnerbach, ... University of Edinburgh, 2016 | | 2016 |
Luca FredianiHylleraas Centre, UiT, The Arctic University of NorwayAdresse e-mail validée de uit.no
