| 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 | 1455 | 2016 |
| Exact two-component Hamiltonians revisited W Liu, D Peng The Journal of chemical physics 131 (3), 2009 | 360 | 2009 |
| Exact decoupling of the relativistic Fock operator D Peng, M Reiher Theoretical Chemistry Accounts 131, 1-20, 2012 | 277 | 2012 |
| Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory W Liu, D Peng The Journal of chemical physics 125 (4), 2006 | 276 | 2006 |
| Making four-and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule” D Peng, W Liu, Y Xiao, L Cheng The Journal of chemical physics 127 (10), 2007 | 235 | 2007 |
| An efficient implementation of two-component relativistic exact-decoupling methods for large molecules D Peng, N Middendorf, F Weigend, M Reiher The Journal of chemical physics 138 (18), 2013 | 212 | 2013 |
| Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel J Gao, W Zou, W Liu, Y Xiao, D Peng, B Song, C Liu The Journal of chemical physics 123 (5), 2005 | 123 | 2005 |
| Local relativistic exact decoupling D Peng, M Reiher The Journal of Chemical Physics 136 (24), 2012 | 100 | 2012 |
| BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 2020 | 89 | 2020 |
| Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches Y Xiao, W Liu, L Cheng, D Peng The Journal of chemical physics 126 (21), 2007 | 89 | 2007 |
| An arbitrary order Douglas–Kroll method with polynomial cost D Peng, K Hirao The Journal of chemical physics 130 (4), 2009 | 81 | 2009 |
| Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation D Peng, W Zou, W Liu The Journal of chemical physics 123 (14), 2005 | 75 | 2005 |
| Two-component relativistic calculations of electric-field gradients using exact decoupling methods: spin–orbit and picture-change effects J Autschbach, D Peng, M Reiher Journal of chemical theory and computation 8 (11), 4239-4248, 2012 | 72 | 2012 |
| Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach Y Xiao, D Peng, W Liu The Journal of chemical physics 126 (8), 2007 | 68 | 2007 |
| On the construction of Kramers paired double group symmetry functions D Peng, J Ma, W Liu International Journal of Quantum Chemistry 109 (10), 2149-2167, 2009 | 35 | 2009 |
| Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study W Xu, J Ma, D Peng, W Zou, W Liu, V Staemmler Chemical Physics 356 (1-3), 219-228, 2009 | 31 | 2009 |
| A semiempirical long‐range corrected exchange correlation functional including a short‐range Gaussian attenuation (LCgau‐B97) JW Song, D Peng, K Hirao Journal of Computational Chemistry 32 (15), 3269-3275, 2011 | 15 | 2011 |
| MOLCAS 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table L De Vico, I Fdez, NF Galván, LM Frutos, L Gagliardi, M Garavelli, ... J. Comput. Chem 37, 506-541, 2016 | 14 | 2016 |
| The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions D Peng, K Hirao Theoretical Chemistry Accounts 129, 517-525, 2011 | 4 | 2011 |
| Molcas 8: MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table. SUPPORTING INFORMATION F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... | | |
