Publikationen von Dimitrios G. Liakos

Zeitschriftenartikel (14)

2018
Zeitschriftenartikel
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.
2015
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. Journal of Chemical Theory and Computation 2015, 11, 4054–4063.
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. Journal of Chemical Theory and Computation 2015, 11, 2137–2143.
Zeitschriftenartikel
Liakos, D. G.; Sparta, M.; Kesharwani, M. K.; Martin, J. M. L.; Neese, F. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation 2015, 11, 1525–1539.
2014
Zeitschriftenartikel
Zapata-Rivera, J.; Caballol, R.; Calzado, C. J.; Liakos, D. G.; Neese, F. On the Reaction Mechanism of the Complete Intermolecular O2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands. Chemistry – A European Journal 2014, 20, 13296–13304.
Zeitschriftenartikel
Saracini, C.; Liakos, D. G.; Zapata Rivera, J. E.; Neese, F.; Meyer, G. J.; Karlin, K. D. Excitation Wavelength Dependent O2 Release from Copper(II)–Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies. Journal of the American Chemical Society 2014, 136, 1260–1263.
2013
Zeitschriftenartikel
Liakos, D. G.; Izsák, R.; Valeev, E. F.; Neese, F. What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics 2013, 111, 2653–2662.
2012
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods. The Journal of Physical Chemistry A 2012, 116, 4801–4816.
2011
Zeitschriftenartikel
Hansen, A.; Liakos, D. G.; Neese, F. Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals. The Journal of Chemical Physics 2011, 135.
Zeitschriftenartikel
Antony, J.; Grimme, S.; Liakos, D. G.; Neese, F. Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods. The Journal of Physical Chemistry A 2011, 115, 11210–11220.
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+ Core Revisited. Journal of Chemical Theory and Computation 2011, 7, 1511–1523.
Zeitschriftenartikel
Liakos, D. G.; Hansen, A.; Neese, F. Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. Journal of Chemical Theory and Computation 2011, 7, 76–87.
2009
Zeitschriftenartikel
Liakos, D. G.; Ganyushin, D.; Neese, F. A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes. Inorganic Chemistry 2009, 48, 10572–10580.
Zeitschriftenartikel
Neese, F.; Hansen, A.; Liakos, D. G. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. The Journal of Chemical Physics 2009, 131.
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