Publications of Dimitrios G. Liakos

Journal Article (14)

2018
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
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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