Guo, Y.; Pavošević, F.; Sivalingam, K.; Becker, U.; Valeev, E. F.; Neese, F. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of Chemical Physics2023, 158, 124120.
Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry2021, 42, 1959–1973.
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 Computation2021, 17, 4929–4945.
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 Physics2020, 152, 024116.
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 Physics2018, 148, 124117.
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 Physics2018, 148, 011101.
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 Physics2017, 146, 164105.
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 Physics2016, 144, 024109.
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 Physics2015, 113, 1961–1977.
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 Physics2009, 356, 98–109.
Dr. Dimitrios Pantazis, Gruppenleiter am MPI für Kohlenforschung in der Abteilung für molekulare Theorie und Spektroskopie, ist zum Vizepräsidenten der QBIC Society gewählt worden.
Mit Hilfe von Multiskalen-Simulationsmethoden und modernsten quantenchemischen Berechnungen untersuchten Dr. Dimitrios Pantazis und seine Gruppe, wie die Energie des Sonnenlichts in den Elektronenfluss umgewandelt wird, der chemische Reaktionen antreibt.