Ute Becker

The ORCA quantum chemistry program package

Frank Neese, Frank Wennmohs, Ute Becker et al. · The Journal of Chemical Physics · 2020 · 5K citations · Full text

Natural Sciences, Biochemistry, Chemistry +16

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Frank Neese, Frank Wennmohs, Andreas Hansen et al. · Chemical Physics · 2008 · 3K citations

Natural Sciences, Chemistry, Physics +12

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Christoph Riplinger, Peter Pinski, Ute Becker et al. · The Journal of Chemical Physics · 2016 · 1.2K citations

Natural Sciences, Chemistry, Physics +17

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

Yang Guo, Christoph Riplinger, Ute Becker et al. · The Journal of Chemical Physics · 2018 · 802 citations · Full text

Natural Sciences, Chemistry, Physics +17

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

Vilhjálmur Ásgeirsson, Benedikt O. Birgisson, Ragnar Björnsson et al. · Journal of Chemical Theory and Computation · 2021 · 462 citations

Natural Sciences, Chemistry, Computational Chemistry +14