| 1 |
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Liakos DG, Guo Y, Neese F
Journal of Physical Chemistry A, 124(1), 90, 2020 |
| 2 |
Excitation Wavelength Dependent O-2 Release from Copper(II)-Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies
Saracini C, Liakos DG, Rivera JEZ, Neese F, Meyer GJ, Karlin KD
Journal of the American Chemical Society, 136(4), 1260, 2014 |
| 3 |
Theoretical prediction of new Kubas four centre H-2 complexes involving dimolybdate clusters
Simandiras ED, Liakos DG
Chemical Physics Letters, 583, 18, 2013 |
| 4 |
Theoretical Elucidation of a Classic Reaction: Protonation of the Quadruple Bond of the Octachlorodimolybdate(II,II) [Mo2Cl8](4-) Anion
Simandiras ED, Tsakiroglou M, Psaroudakis N, Liakos DG, Mertis K
Inorganic Chemistry, 51(1), 258, 2012 |
| 5 |
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
Liakos DG, Neese F
Journal of Physical Chemistry A, 116(19), 4801, 2012 |
| 6 |
Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods
Antony J, Grimme S, Liakos DG, Neese F
Journal of Physical Chemistry A, 115(41), 11210, 2011 |
| 7 |
A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo-Chromium Complexes
Liakos DG, Ganyushin D, Neese F
Inorganic Chemistry, 48(22), 10572, 2009 |
| 8 |
Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glass
Liakos DG, Simandiras EA
Journal of Physical Chemistry A, 112(34), 7881, 2008 |
| 9 |
Theoretical investigation of the stepwise hydrolysis of the [Re-3(mu-Cl)(3)Cl-9](3-) anion
Liakos DG, Simandiras ED, Psaroudakis N, Mertis K
Inorganic Chemistry, 46(6), 2167, 2007 |
| 10 |
Theoretical study of glass systems using ab initio molecular electronic structure theory. I. Lithium metaphosphate glass
Simandiras ED, Liakos DG
Journal of Physical Chemistry A, 108(17), 3854, 2004 |
