| 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 | 684 | 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), 2009 | 624 | 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), 2018 | 593 | 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 | 335 | 2015 |
| 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 | 241 | 2019 |
| 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), 2011 | 211 | 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 | 169 | 2011 |
| Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+ Core Revisited DG Liakos, F Neese Journal of chemical theory and computation 7 (5), 1511-1523, 2011 | 137 | 2011 |
| 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 | 134 | 2012 |
| 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 | 95 | 2011 |
| Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T/T)] Y Guo, C Riplinger, DG Liakos, U Becker, M Saitow, F Neese The Journal of chemical physics 152 (2), 2020 | 80 | 2020 |
| 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 | 64 | 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 | 61 | 2009 |
| Correlated wavefunction methods in bioinorganic chemistry F Neese, DG Liakos, S Ye JBIC Journal of Biological Inorganic Chemistry 16, 821-829, 2011 | 56 | 2011 |
| 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 | 46 | 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 | 44 | 2013 |
| ORCA, version 3.0 F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ... Max Planck Institute for Chemical Energy Conversion, Mülheim/Ruhr, Germany, 2014 | 40 | 2014 |
| Excitation Wavelength Dependent O2 Release from Copper(II)–Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies C Saracini, DG Liakos, JE Zapata Rivera, F Neese, GJ Meyer, KD Karlin Journal of the American Chemical Society 136 (4), 1260-1263, 2014 | 33 | 2014 |
| Short-Range Disorder in TeO2 Melt and Glass OLG Alderman, CJ Benmore, S Feller, EI Kamitsos, ED Simandiras, ... The journal of physical chemistry letters 11 (2), 427-431, 2019 | 29 | 2019 |
| 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 |
Frank NeeseMax Planck Institute für KohlenforschungEmail verificata su kofo.mpg.de