Exploring the accuracy limits of local pair natural orbital coupled-cluster theory DG Liakos, M Sparta, MK Kesharwani, JML Martin, F Neese Journal of chemical theory and computation 11 (4), 1525-1539, 2015 | 518 | 2015 |

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis F Neese, A Hansen, DG Liakos The Journal of chemical physics 131 (6), 064103, 2009 | 506 | 2009 |

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method … Y Guo, C Riplinger, U Becker, DG Liakos, Y Minenkov, L Cavallo, ... The Journal of chemical physics 148 (1), 011101, 2018 | 333 | 2018 |

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 … DG Liakos, F Neese Journal of chemical theory and computation 11 (9), 4054-4063, 2015 | 248 | 2015 |

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals A Hansen, DG Liakos, F Neese The Journal of chemical physics 135 (21), 214102, 2011 | 181 | 2011 |

Weak molecular interactions studied with parallel implementations of the local pair natural orbital coupled pair and coupled cluster methods DG Liakos, A Hansen, F Neese Journal of Chemical Theory and Computation 7 (1), 76-87, 2011 | 153 | 2011 |

Comprehensive benchmark results for the domain based local pair natural orbital coupled cluster method (DLPNO-CCSD (T)) for closed-and open-shell systems DG Liakos, Y Guo, F Neese The Journal of Physical Chemistry A 124 (1), 90-100, 2019 | 129 | 2019 |

Improved correlation energy extrapolation schemes based on local pair natural orbital methods DG Liakos, F Neese The Journal of Physical Chemistry A 116 (19), 4801-4816, 2012 | 121 | 2012 |

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu_{2}O_{2})^{2+} Core RevisitedDG Liakos, F Neese Journal of chemical theory and computation 7 (5), 1511-1523, 2011 | 111 | 2011 |

Protein–ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods J Antony, S Grimme, DG Liakos, F Neese The Journal of Physical Chemistry A 115 (41), 11210-11220, 2011 | 88 | 2011 |

Domain based pair natural orbital coupled cluster studies on linear and folded alkane chains DG Liakos, F Neese Journal of Chemical Theory and Computation 11 (5), 2137-2143, 2015 | 53 | 2015 |

A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di-and Trivalent Hexaquo− Chromium Complexes DG Liakos, D Ganyushin, F Neese Inorganic chemistry 48 (22), 10572-10580, 2009 | 52 | 2009 |

Correlated wavefunction methods in bioinorganic chemistry F Neese, DG Liakos, S Ye JBIC Journal of Biological Inorganic Chemistry 16 (6), 821-829, 2011 | 50 | 2011 |

ORCA, version 2.8 F Neese, U Becker, D Ganyushin, A Hansen, DG Liakos, C Kollmar, ... Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2010 | 46 | 2010 |

Dealing with complexity in open-shell transition metal chemistry from a theoretical perspective: Reaction pathways, bonding, spectroscopy, and magnetic properties F Neese, W Ames, G Christian, M Kampa, DG Liakos, DA Pantazis, ... Advances in Inorganic Chemistry 62, 301-349, 2010 | 39 | 2010 |

What is the most efficient way to reach the canonical MP2 basis set limit? DG Liakos, R Izsák, EF Valeev, F Neese Molecular Physics 111 (16-17), 2653-2662, 2013 | 37 | 2013 |

ORCA, version 3.0 F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ... Inst Phys Theor Chem Bonn, 2014 | 35 | 2014 |

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T0/T)] Y Guo, C Riplinger, DG Liakos, U Becker, M Saitow, F Neese The Journal of chemical physics 152 (2), 024116, 2020 | 30 | 2020 |

A theoretical study on the solvolytic reactivity of the [Re3 (μ-Cl3) Cl9] n− clusters (n= 3, 4) using ab initio and density functional theory calculations N Psaroudakis, K Mertis, DG Liakos, ED Simandiras Chemical physics letters 369 (3-4), 490-494, 2003 | 27 | 2003 |

Excitation Wavelength Dependent O_{2} Release from Copper(II)–Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical StudiesC Saracini, DG Liakos, JE Zapata Rivera, F Neese, GJ Meyer, KD Karlin Journal of the American Chemical Society 136 (4), 1260-1263, 2014 | 26 | 2014 |