Publikationen von Dimitrios G. Liakos

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 148 (1), 011101 (2018)

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 11 (9), S. 4054 - 4063 (2015)

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 11 (5), S. 2137 - 2143 (2015)

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 11 (4), S. 1525 - 1539 (2015)

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 20 (41), S. 13296 - 13304 (2014)

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 136 (4), S. 1260 - 1263 (2014)

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 111 (16-17), S. 2653 - 2662 (2013)

Liakos, D. G.; Neese, F.: Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods. The Journal of Physical Chemistry A 116 (19), S. 4801 - 4816 (2012)

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 135 (21), 214102 (2011)

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 115 (41), S. 11210 - 11220 (2011)

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 7 (5), S. 1511 - 1523 (2011)

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 7 (1), S. 76 - 87 (2011)

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 48 (22), S. 10572 - 10580 (2009)

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 131 (6), 064103 (2009)