Publications of Dimitrios G. Liakos
All genres
Journal Article (14)
2018
Journal Article
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 2015
Journal Article
11 (9), pp. 4054 - 4063 (2015)
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
Journal Article
11 (5), pp. 2137 - 2143 (2015)
Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. Journal of Chemical Theory and Computation
Journal Article
11 (4), pp. 1525 - 1539 (2015)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation 2014
Journal Article
20 (41), pp. 13296 - 13304 (2014)
On the Reaction Mechanism of the Complete Intermolecular O2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands. Chemistry – A European Journal
Journal Article
136 (4), pp. 1260 - 1263 (2014)
Excitation Wavelength Dependent O2 Release from Copper(II)–Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies. Journal of the American Chemical Society 2013
Journal Article
111 (16-17), pp. 2653 - 2662 (2013)
What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics 2012
Journal Article
116 (19), pp. 4801 - 4816 (2012)
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods. The Journal of Physical Chemistry A 2011
Journal Article
135 (21), 214102 (2011)
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals. The Journal of Chemical Physics
Journal Article
115 (41), pp. 11210 - 11220 (2011)
Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods. The Journal of Physical Chemistry A
Journal Article
7 (5), pp. 1511 - 1523 (2011)
Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+ Core Revisited. Journal of Chemical Theory and Computation
Journal Article
7 (1), pp. 76 - 87 (2011)
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 2009
Journal Article
48 (22), pp. 10572 - 10580 (2009)
A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes. Inorganic Chemistry
Journal Article
131 (6), 064103 (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. The Journal of Chemical Physics