Παρακολούθηση
Dimitrios G. Liakos
Dimitrios G. Liakos
Dr. Dimitrios G. Liakos
Η διεύθυνση ηλεκτρονικού ταχυδρομείου έχει επαληθευτεί στον τομέα cec.mpg.de
Τίτλος
Παρατίθεται από
Παρατίθεται από
Έτος
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
6742015
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
6162009
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
5742018
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
3292015
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
2342019
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
2082011
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
1682011
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
1342011
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
1332012
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
952011
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
742020
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
642015
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
612009
Correlated wavefunction methods in bioinorganic chemistry
F Neese, DG Liakos, S Ye
JBIC Journal of Biological Inorganic Chemistry 16, 821-829, 2011
562011
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
542014
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
462010
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
442013
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
332014
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
292019
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
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