| ωB2PLYP and ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies M Casanova-Páez, MB Dardis, L Goerigk Journal of chemical theory and computation 15 (9), 4735-4744, 2019 | 144 | 2019 |
| Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? N Mehta, M Casanova-Páez, L Goerigk Physical Chemistry Chemical Physics 20 (36), 23175-23194, 2018 | 129 | 2018 |
| Time-dependent long-range-corrected double-hybrid density functionals with spin-component and spin-opposite scaling: A comprehensive analysis of singlet–singlet and singlet … M Casanova-Páez, L Goerigk Journal of Chemical Theory and Computation 17 (8), 5165-5186, 2021 | 85 | 2021 |
| Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals M Casanova-Páez, L Goerigk The Journal of Chemical Physics 153 (6), 2020 | 71 | 2020 |
| The trip to the density functional theory zoo continues: making a case for time-dependent double hybrids for excited-state problems L Goerigk, M Casanova-Paéz Australian Journal of Chemistry 74 (1), 3-15, 2020 | 47 | 2020 |
| Analysis of recent BLYP-and PBE-based range-separated double-hybrid density functional approximations for main-group thermochemistry, kinetics, and noncovalent interactions A Najibi, M Casanova-Páez, L Goerigk The Journal of Physical Chemistry A 125 (18), 4026-4035, 2021 | 39 | 2021 |
| Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge … M Casanova‐Páez, L Goerigk Journal of Computational Chemistry 42 (8), 528-533, 2021 | 20 | 2021 |
| Assessing recent time-dependent double-hybrid density functionals on doublet–doublet excitations J Van Dijk, M Casanova-Páez, L Goerigk ACS Physical Chemistry Au 2 (5), 407-416, 2022 | 11 | 2022 |
| Symmetry and thermodynamics of tellurium vacancies in cadmium telluride E Menéndez-Proupin, M Casanova-Páez, AL Montero-Alejo, MA Flores, ... Physica B: Condensed Matter 568, 81-87, 2019 | 10 | 2019 |
| First principle study of V-implantation in highly-doped silicon materials G García, M Casanova-Páez, P Palacios, E Menéndez-Proupin, ... Computational Materials Science 136, 207-215, 2017 | 8 | 2017 |
| Density functional theory study of defects in cadmium telluride: a PBC and QM/MM comparison M Casanova-Páez, E Menéndez-Proupin Journal of Physics: Conference Series 1043 (1), 012043, 2018 | 2 | 2018 |
| Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules M Casanova-Páez, F Neese The Journal of Chemical Physics 161 (14), 2024 | | 2024 |
| Impact of V-implantation and Si-Vacancies on Crystal Structure and Optical Absorption Properties of Silicon G García, M Casanova-Páez, P Palacios, EMPP Wahnón Current Trends in Energy and Sustainability 2017 Edition, 75, 2017 | | 2017 |
| Study of isolated point charge defects in CdTe by Ab-Initio calculations MA Casanova Páez Universidad de Chile, 2017 | | 2017 |
| Supporting information for: Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? N Mehta, M Casanova-Páez, L Goerigk | | |
| Supporting Information: An analysis of recent BLYP and PBE-based range-separated double-hybrid density functional approximations for main-group thermochemistry, kinetics and … A Najibi, M Casanova-Páez, L Goerigk | | |
Lars GoerigkAssociate Professor, MCTCC, School of Chemistry, The University of Melbourne在 unimelb.edu.au 的电子邮件经过验证
