| The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1513* | 2014 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 858* | 2019 |
| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 407 | 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), 2020 | 315 | 2020 |
| Benchmarking time-dependent density functional theory for excited state geometries of organic molecules in gas-phase and in solution CA Guido, S Knecht, J Kongsted, B Mennucci Journal of chemical theory and computation 9 (5), 2209-2220, 2013 | 145 | 2013 |
| New approaches for ab initio calculations of molecules with strong electron correlation S Knecht, ED Hedegård, S Keller, A Kovyrshin, Y Ma, A Muolo, CJ Stein, ... arXiv preprint arXiv:1512.09267, 2015 | 130 | 2015 |
| Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level T Fleig, S Knecht, C Hättig The Journal of Physical Chemistry A 111 (25), 5482-5491, 2007 | 127 | 2007 |
| Multireference perturbation theory with cholesky decomposition for the density matrix renormalization group L Freitag, S Knecht, C Angeli, M Reiher Journal of chemical theory and computation 13 (2), 451-459, 2017 | 123 | 2017 |
| Large-scale parallel configuration interaction. II. Two-and four-component double-group general active space implementation with application to BiH S Knecht, HJA Jensen, T Fleig The Journal of chemical physics 132 (1), 2010 | 122 | 2010 |
| Density matrix renormalization group with efficient dynamical electron correlation through range separation ED Hedegård, S Knecht, JS Kielberg, HJA Jensen, M Reiher The Journal of chemical physics 142 (22), 2015 | 117 | 2015 |
| Communication: Four-component density matrix renormalization group S Knecht, Ö Legeza, M Reiher The Journal of chemical physics 140 (4), 2014 | 111 | 2014 |
| Multi-configuration time-dependent density-functional theory based on range separation E Fromager, S Knecht, HJA Jensen The Journal of Chemical Physics 138 (8), 2013 | 106 | 2013 |
| Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond S Knecht, HJA Jensen, T Saue Nature chemistry 11 (1), 40-44, 2019 | 101 | 2019 |
| Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes P Sharma, V Bernales, S Knecht, DG Truhlar, L Gagliardi Chemical science 10 (6), 1716-1723, 2019 | 95 | 2019 |
| Second-order self-consistent-field density-matrix renormalization group Y Ma, S Knecht, S Keller, M Reiher Journal of Chemical Theory and Computation 13 (6), 2533-2549, 2017 | 80 | 2017 |
| Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury S Knecht, S Fux, R van Meer, L Visscher, M Reiher, T Saue Theoretical Chemistry Accounts 129, 631-650, 2011 | 80 | 2011 |
| Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex L Freitag, S Knecht, SF Keller, MG Delcey, F Aquilante, TB Pedersen, ... Physical Chemistry Chemical Physics 17 (22), 14383-14392, 2015 | 74 | 2015 |
| Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+ S Knecht, HJA Jensen, T Fleig The Journal of chemical physics 128 (1), 2008 | 72 | 2008 |
| Toward reliable prediction of the energy ladder in multichromophoric systems: A benchmark study on the FMO light-harvesting complex NH List, C Curutchet, S Knecht, B Mennucci, J Kongsted Journal of chemical theory and computation 9 (11), 4928-4938, 2013 | 71 | 2013 |
| On the photophysics of carotenoids: a multireference DFT study of peridinin S Knecht, CM Marian, J Kongsted, B Mennucci The Journal of Physical Chemistry B 117 (44), 13808-13815, 2013 | 61 | 2013 |
