Alireza Marefat Khah

TL;DR: This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems.

TL;DR: An implementation of analytic gradients for electronically excited states for the algebraic-diagrammatic construction through second order, ADC(2), in combination with the conductor-like screening model (COSMO) as an implicit solvent model is presented.

TL;DR: This work proposes transferable atomic all-electron pseudopotentials that can readily be combined with most MM force-fields to avoid electron spill-out and shows that the largest contribution to residual deviations from full QM calculations is caused by the missing London dispersion interaction.

TL;DR: It is demonstrated that the ground state geometries of the full quantum mechanical calculation for the supermolecule can be well reproduced and the environment effects are captured qualitatively correctly, and energy gaps between the ground and excited states are obtained with sufficient accuracy.

TL;DR: A novel polarizable embedded resolution-of-identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems and shows that it is well-suited and efficient for calculations on proteins with medium-sized chromophores.