Alireza Marefat Khah

TURBOMOLE: Modular program suite for <i>ab initio</i> quantum-chemical and condensed-matter simulations

Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials

Alireza Marefat Khah, Peter Reinholdt, Jógvan Magnus Haugaard Olsen et al. · Journal of Chemical Theory and Computation · 2020 · 58 citations · Full text

Localized Excited State, Engineering, Computational Chemistry +17

COSMO-RI-ADC(2) excitation energies and excited state gradients

Sarah Karbalaei Khani, Alireza Marefat Khah, Christof Hättig · Physical Chemistry Chemical Physics · 2018 · 48 citations

Reducing molecular electronic Hamiltonian simulation cost for linear combination of unitaries approaches

Ignacio Loaiza, Alireza Marefat Khah, Nathan Wiebe et al. · Quantum Science and Technology · 2023 · 45 citations · Full text

Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)

Alireza Marefat Khah, Sarah Karbalaei Khani, Christof Hättig · Journal of Chemical Theory and Computation · 2018 · 18 citations

Excited State Property, Engineering, Physics +14