Publications of Ute Becker

Journal Article (11)

2021
Journal Article
Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit Solvation in Domain Based Pair Natural Orbital Coupled Cluster (DLPNO-CCSD) Theory. Journal of Computational Chemistry 2021, 42, 1959–1973.
Journal Article
Ásgeirsson, V.; Birgisson, B. O.; Bjornsson, R.; Becker, U.; Neese, F.; Riplinger, C.; Jónsson, H. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation 2021, 17, 4929–4945.
2020
Journal Article
Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA Quantum Chemistry Program Package. The Journal of Chemical Physics 2020, 152.
Journal Article
Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F. Linear Scaling Perturbative Triples Correction Approximations for Open-Shell Domain-Based Local Pair Natural Orbital Coupled Cluster Singles and Doubles Theory [DLPNO-CCSD(T0/T)]. The Journal of Chemical Physics 2020, 152.
2018
Journal Article
Guo, Y.; Becker, U.; Neese, F. Comparison and Combination of "Direct" and Fragment Based Local Correlation Methods: Cluster in Molecules and Domain Based Local Pair Natural Orbital Perturbation and Coupled Cluster Theories. The Journal of Chemical Physics 2018, 148.
Journal Article
Guo, Y.; Riplinger, C.; Becker, U.; Liakos, D. G.; Minenkov, Y.; Cavallo, L.; Neese, F. 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)]. The Journal of Chemical Physics 2018, 148.
2017
Journal Article
Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F. Multilevel Approaches Within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 2017, 13, 3198–3207.
Journal Article
Saitow, M.; Becker, U.; Riplinger, C.; Valeev, E. F.; Neese, F. A New Near-Linear Scaling, Efficient and Accurate, Open-Shell Domain-Based Local Pair Natural Orbital Coupled Cluster Singles and Doubles Theory. The Journal of Chemical Physics 2017, 146.
2016
Journal Article
Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F. Sparse Maps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. II. Linear Scaling Domain Based Pair Natural Orbital Coupled Cluster Theory. The Journal of Chemical Physics 2016, 144.
2015
Journal Article
Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient Implementation of the Analytic Second Derivatives of Hartree–Fock and Hybrid DFT Energies: a Detailed Analysis of Different Approximations. Molecular Physics 2015, 113, 1961–1977.
2009
Journal Article
Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, Approximate and Parallel Hartree–Fock and Hybrid DFT Calculations. A ‘Chain-of-Spheres’ Algorithm for the Hartree–Fock Exchange. Chemical Physics 2009, 356, 98–109.
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