| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1317 | 2016 |
| Multiconfiguration pair-density functional theory G Li Manni, RK Carlson, S Luo, D Ma, J Olsen, DG Truhlar, L Gagliardi Journal of chemical theory and computation 10 (9), 3669-3680, 2014 | 336 | 2014 |
| The generalized active space concept in multiconfigurational self-consistent field methods D Ma, G Li Manni, L Gagliardi The Journal of chemical physics 135 (4), 044128, 2011 | 253 | 2011 |
| Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations KD Vogiatzis, D Ma, J Olsen, L Gagliardi, WA De Jong The Journal of chemical physics 147 (18), 184111, 2017 | 123 | 2017 |
| SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 G Li Manni, D Ma, F Aquilante, J Olsen, L Gagliardi Journal of chemical theory and computation 9 (8), 3375-3384, 2013 | 108 | 2013 |
| Diabatization based on the dipole and quadrupole: The DQ method CE Hoyer, X Xu, D Ma, L Gagliardi, DG Truhlar The Journal of Chemical Physics 141 (11), 114104, 2014 | 64 | 2014 |
| Second-order perturbation theory for generalized active space self-consistent-field wave functions D Ma, G Li Manni, J Olsen, L Gagliardi Journal of Chemical Theory and Computation 12 (7), 3208-3213, 2016 | 56 | 2016 |
| An efficient calculation of the energy levels of the carbon group N Zheng, D Ma, R Yang, T Zhou, T Wang, S Han The Journal of Chemical Physics 113 (5), 1681-1687, 2000 | 56 | 2000 |
| Systematic expansion of active spaces beyond the CASSCF limit: A GASSCF/SplitGAS benchmark study KD Vogiatzis, G Li Manni, SJ Stoneburner, D Ma, L Gagliardi Journal of chemical theory and computation 11 (7), 3010-3021, 2015 | 53 | 2015 |
| Weakest bound electron potential model theory NW Zheng, T Wang, DX Ma, T Zhou, J Fan International journal of quantum chemistry 98 (3), 281-290, 2004 | 53 | 2004 |
| Bohr model and dimensional scaling analysis of atoms and molecules A Svidzinsky, G Chen, S Chin, M Kim, D Ma, R Murawski, A Sergeev, ... International Reviews in Physical Chemistry 27 (4), 665-723, 2008 | 51 | 2008 |
| NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ... The Journal of chemical physics 153 (3), 034107, 2020 | 45 | 2020 |
| Hopping transport and rectifying behavior in long donor–acceptor molecular wires L Luo, L Balhorn, B Vlaisavljevich, D Ma, L Gagliardi, CD Frisbie The Journal of Physical Chemistry C 118 (46), 26485-26497, 2014 | 41 | 2014 |
| Transition probability of lithium atom and lithiumlike ions with weakest bound electron wave functions and coupled equations NW Zheng, YJ Sun, T Wang, DX Ma, Y Zhang, W Su International Journal of Quantum Chemistry 76 (1), 51-61, 2000 | 37 | 2000 |
| Transition probabilities for Be I, Be II, Mg I, and Mg II NW Zheng, T Wang, RY Yang, T Zhou, DX Ma, YG Wu, HT Xu Atomic Data and Nuclear Data Tables 79 (1), 109-141, 2001 | 36 | 2001 |
| Analysis of the bound odd-parity spectrum of krypton by weakest bound electron potential model theory NW Zheng, T Zhou, R Yang, T Wang, D Ma Chemical Physics 258 (1), 37-46, 2000 | 36 | 2000 |
| Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2 X Wang, L Andrews, D Ma, L Gagliardi, AP Gonçalves, CCL Pereira, ... The Journal of chemical physics 134 (24), 244313, 2011 | 35 | 2011 |
| Stretch effects induced by molecular strain on weakening σ-bonds: molecular design of long-lived diradicals (biradicals) M Abe, H Furunaga, D Ma, L Gagliardi, GJ Bodwell The Journal of Organic Chemistry 77 (17), 7612-7619, 2012 | 28 | 2012 |
| Calculation of heats of formation for Zn complexes: comparison of density functional theory, second order perturbation theory, coupled-cluster and complete active space methods MN Weaver, KM Merz Jr, D Ma, HJ Kim, L Gagliardi Journal of chemical theory and computation 9 (12), 5277-5285, 2013 | 27 | 2013 |
| Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side‐on Cation–Cation Interactions B Vlaisavljevich, P Miró, D Ma, GE Sigmon, PC Burns, CJ Cramer, ... Chemistry–A European Journal 19 (9), 2937-2941, 2013 | 25 | 2013 |
