Publications of Christoph Riplinger

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, 011101.

Bistoni, G.; Riplinger, C.; Minenkov, Y.; Cavallo, L.; Auer, A. A.; Neese, F. Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. Journal of Chemical Theory and Computation 2017, 13, 3220–3227.

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.

Pavošević, F.; Peng, C.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. SparseMaps-A Systematic Infrastructure for Reduced Scaling Electronic Structure Methods. V. Linear Scaling Explicitly Correlated Coupled-Cluster Method with Pair Natural Orbitals. The Journal of Chemical Physics 2017, 146, 174108.

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, 164105.

Minenkov, Y.; Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Cavallo, L. Pair Natural Orbital and Canonical Coupled Cluster Reaction Enthalpies Involving Light to Heavy Alkali and Alkaline Earth Metals: the Importance of Sub-Valence Correlation. Physical Chemistry Chemical Physics 2017, 19, 9374–9391.

Caldararu, O.; Olsson, M. A.; Riplinger, C.; Neese, F.; Ryde, U. Binding Free Energies in the SAMPL5 Octa-Acid Host–Guest Challenge Calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design 2017, 31, 87–106.

Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F. Decomposition of Intermolecular Interaction Energies Within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2016, 12, 4778–4792.

Pavošević, F.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. SparseMaps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. IV. Linear-Scaling Second-Order Explicitly Correlated Energy with Pair Natural Orbitals. The Journal of Chemical Physics 2016, 144, 144109.

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, 024109.

Pinski, P.; Riplinger, C.; Vallev, E. F.; Neese, F. Sparse Maps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. I. An Efficient and Simple Linear Scaling Local MP2 Method that Uses an Intermediate Basis of Pair Natural Orbitals. The Journal of Physical Chemistry 2015, 143, 034108.

Riplinger, C.; Bill, E.; Daiber, A.; Ullrich, V.; Shoun, H.; Neese, F. New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations. Chemistry – A European Journal 2014, 20, 1602–1614.

Riplinger, C.; Sandhoefer, B.; Hansen, A.; Neese, F. Natural Triple Excitations in Local Coupled Cluster Calculations with Pair Natural Orbitals. The Journal of Chemical Physics 2013, 139, 134101.

Riplinger, C.; Neese, F. An Efficient and Near Linear Scaling Pair Natural Orbital Based Local Coupled Cluster Method. The Journal of Chemical Physics 2013, 138, 034106.

Argirević, T.; Riplinger, C.; Stubbe, J. A.; Neese, F.; Bennati, M. ENDOR Spectroscopy and DFT Calculations: Evidence for the Hydrogen-Bond Network Within α2 in the PCET of E. Coli Ribonucleotide Reductase. Journal of the American Chemical Society 2012, 134, 17661–17670.

Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger Jr., J. M.; Neese, F. Electronic Structure Analysis of the Oxygen‐Activation Mechanism by Fe^II‐ and α‐Ketoglutarate (ΑKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2012, 18, 6555–6567.

Riplinger, C.; Neese, F. The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem 2011, 12, 3192–3203.