Publikationen von Christoph Riplinger
Alle Typen
Zeitschriftenartikel (17)
2018
Zeitschriftenartikel
148 (1), 011101 (2018)
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 2017
Zeitschriftenartikel
13 (7), S. 3220 - 3227 (2017)
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
Zeitschriftenartikel
13 (7), S. 3198 - 3207 (2017)
Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation
Zeitschriftenartikel
146 (17), 174108 (2017)
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
Zeitschriftenartikel
146 (16), 164105 (2017)
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
Zeitschriftenartikel
19 (14), S. 9374 - 9391 (2017)
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
Zeitschriftenartikel
31 (1), S. 87 - 106 (2017)
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design 2016
Zeitschriftenartikel
12 (10), S. 4778 - 4792 (2016)
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation
Zeitschriftenartikel
144 (14), 144109 (2016)
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
Zeitschriftenartikel
144 (2), 024109 (2016)
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 2015
Zeitschriftenartikel
143 (3), 034108 (2015)
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 2014
Zeitschriftenartikel
20 (6), S. 1602 - 1614 (2014)
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 2013
Zeitschriftenartikel
139 (13), 134101 (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals. The Journal of Chemical Physics
Zeitschriftenartikel
138 (3), 034106 (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method. The Journal of Chemical Physics 2012
Zeitschriftenartikel
134 (42), S. 17661 - 17670 (2012)
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
Zeitschriftenartikel
18 (21), S. 6555 - 6567 (2012)
Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2011
Zeitschriftenartikel
12 (17), S. 3192 - 3203 (2011)
The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem