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Dimitrios G. Liakos
Dimitrios G. Liakos
Dr. Dimitrios G. Liakos
Verified email at cec.mpg.de
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Cited by
Cited by
Year
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
5182015
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
5062009
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
3332018
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
2482015
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
1812011
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
1532011
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
1292019
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
1212012
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
1112011
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
882011
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
532015
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
522009
Correlated wavefunction methods in bioinorganic chemistry
F Neese, DG Liakos, S Ye
JBIC Journal of Biological Inorganic Chemistry 16 (6), 821-829, 2011
502011
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
462010
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
392010
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
372013
ORCA, version 3.0
F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ...
Inst Phys Theor Chem Bonn, 2014
352014
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
302020
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
272003
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
262014
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