Markus Reiher
ETH Zurich(CH)
Publications by Year
Research Areas
Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, X-ray Diffraction in Crystallography, Crystallization and Solubility Studies, Machine Learning in Materials Science
Most-Cited Works
- → MOLCAS 7: The Next Generation(2009)1,541 cited
- → Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table(2015)1,433 cited
- → Reparameterization of hybrid functionals based on energy differences of states of different multiplicity(2001)1,342 cited
- → OpenMolcas: From Source Code to Insight(2019)1,102 cited
- → Elucidating reaction mechanisms on quantum computers(2017)751 cited
- → The generalized Douglas–Kroll transformation(2002)737 cited
- → Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order(2004)599 cited
- → Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set(2002)593 cited
- → Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene(2002)545 cited
- → Exact decoupling of the Dirac Hamiltonian. I. General theory(2004)495 cited