Marcus Lundberg

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

Software Maintenance, Engineering, Software Engineering +23

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi et al. · The Journal of Chemical Physics · 2020 · 482 citations · Full text

Magnetic Properties, Chemical Applications, Engineering +9

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 286 citations · Full text

Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?

Marcus Lundberg, Per E. M. Siegbahn · The Journal of Chemical Physics · 2005 · 257 citations

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and Ni

Guishan Zheng, Henryk A. Witek, Petia Bobadova‐Parvanova et al. · Journal of Chemical Theory and Computation · 2007 · 239 citations · Full text

Engineering, Bond Energies, Magnetic Resonance +17