D. Liakos

发表

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited.

F. Neese, D. Liakos, 2011, Journal of chemical theory and computation.

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].

F. Neese, Y. Minenkov, L. Cavallo, 2018, The Journal of chemical physics.

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory.

Manoj K. Kesharwani, F. Neese, Jan M. L. Martin, 2015, Journal of chemical theory and computation.

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals.

F. Neese, Andreas Hansen, D. Liakos, 2011, The Journal of chemical physics.

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

Dimitrios G Liakos, Frank Neese, Stefan Grimme, 2011, The journal of physical chemistry. A.

What is the most efficient way to reach the canonical MP2 basis set limit?

Edward F. Valeev, F. Neese, Róbert Izsák, 2013 .

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)].

F. Neese, Yang Guo, D. Liakos, 2020, The Journal of chemical physics.

Impact of hydrogenation on miscibility of fast pyrolysis bio-oil with refinery fractions towards bio-oil refinery integration

S. Bezergianni, A. Dimitriadis, D. Karonis, 2021, Biomass and Bioenergy.

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

D. Liakos, E. Simandiras, N. Psaroudakis, 2003 .

Theoretical elucidation of a classic reaction: protonation of the quadruple bond of the octachlorodimolybdate(II,II) [Mo2Cl8]4- anion.

D. Liakos, E. Simandiras, N. Psaroudakis, 2012, Inorganic chemistry.

New type dithiolene complex based on 4,5-(1,4-dioxane-2,3-diyldithio)-1,3-dithiol ligand: Synthesis, experimental and theoretical investigation

A. Tasiopoulos, M. Manos, G. Mousdis, 2009 .

Kubas complexes extended to four centers; a theoretical prediction of novel dihydrogen coordination in bimetallic tungsten and molybdenum compounds

D. Liakos, E. Simandiras, N. Psaroudakis, 2014 .

Short-Range Disorder in TeO2 Melt and Glass.

C. Benmore, E. Kamitsos, D. Liakos, 2019, The journal of physical chemistry letters.

Synthesis, experimental and theoretical investigation of a new type nickel dithiolene complex

A. Tasiopoulos, M. Manos, G. Mousdis, 2013 .

Excitation wavelength dependent O2 release from copper(II)-superoxide compounds: laser flash-photolysis experiments and theoretical studies.

Frank Neese, F. Neese, K. Karlin, 2014, Journal of the American Chemical Society.

A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes.

F. Neese, D. Liakos, D. Ganyushin, 2009, Inorganic chemistry.

On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands.

F. Neese, R. Caballol, C. Calzado, 2014, Chemistry.

Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters

D. Liakos, E. Simandiras, 2013 .

Frank Neese, Shengfa Ye, F. Neese, 2011, JBIC Journal of Biological Inorganic Chemistry.

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis.

Dimitrios G Liakos, Frank Neese, Andreas Hansen, 2009, The Journal of chemical physics.

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 Functional Theory.

Dimitrios G Liakos, Frank Neese, F. Neese, 2015, Journal of chemical theory and computation.

Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains.

Dimitrios G Liakos, Frank Neese, F. Neese, 2015, Journal of chemical theory and computation.

Improved correlation energy extrapolation schemes based on local pair natural orbital methods.

Dimitrios G Liakos, Frank Neese, F. Neese, 2012, The journal of physical chemistry. A.

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective

D. Pantazis, F. Neese, Michael Roemelt, 2010 .

Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems.

F. Neese, Yang Guo, D. Liakos, 2019, The journal of physical chemistry. A.

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods.

Dimitrios G Liakos, Frank Neese, Andreas Hansen, 2011, Journal of chemical theory and computation.

The Effect of Students, Computers, and Air Purifiers on Classroom Air Quality

S. Rapsomanikis, G. Loupa, D. Liakos, 2022, Applied Sciences.

Structural properties of lithium metaphosphate glasses by ab initio molecular electronic structure calculations

D. Liakos, E. D. Simandiras, 2008 .

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 Functional Theory.

F. Neese, D. Liakos, 2015, Journal of chemical theory and computation.

On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands.

F. Neese, R. Caballol, C. Calzado, 2014, Chemistry.