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Journal of Chemical Theory and Computation
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November 18, 2015
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
Journal of Chemical Theory and Computation
|
November 18, 2015
Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains
Dimitrios G Liakos, Frank Neese
The Journal of Physical Chemistry. A
|
April 12, 2012
Improved correlation energy extrapolation schemes based on local pair natural orbital methods
Dimitrios G Liakos, Frank Neese
Journal of Chemical Theory and Computation
|
November 27, 2015
Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited
Dimitrios G Liakos, Frank Neese
The Journal of Chemical Physics
|
August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G Liakos
The Journal of Chemical Physics
|
December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen, Dimitrios G Liakos, Frank Neese
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
May 5, 2011
Correlated wavefunction methods in bioinorganic chemistry
Frank Neese, Dimitrios G Liakos, Shengfa Ye
Inorganic Chemistry
|
October 23, 2009
A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes
Dimitrios G Liakos, Dmitry Ganyushin, Frank Neese
The Journal of Physical Chemistry. A
|
December 17, 2019
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Dimitrios G Liakos, Yang Guo, Frank Neese
Journal of Chemical Theory and Computation
|
November 26, 2015
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
Dimitrios G Liakos, Andreas Hansen, Frank Neese
Page
of 2
Search research articles
Search
Showing results (1-10 of 18) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
November 18, 2015
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
Journal of Chemical Theory and Computation
|
November 18, 2015
Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains
Dimitrios G Liakos, Frank Neese
The Journal of Physical Chemistry. A
|
April 12, 2012
Improved correlation energy extrapolation schemes based on local pair natural orbital methods
Dimitrios G Liakos, Frank Neese
Journal of Chemical Theory and Computation
|
November 27, 2015
Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited
Dimitrios G Liakos, Frank Neese
The Journal of Chemical Physics
|
August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G Liakos
The Journal of Chemical Physics
|
December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen, Dimitrios G Liakos, Frank Neese
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
May 5, 2011
Correlated wavefunction methods in bioinorganic chemistry
Frank Neese, Dimitrios G Liakos, Shengfa Ye
Inorganic Chemistry
|
October 23, 2009
A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes
Dimitrios G Liakos, Dmitry Ganyushin, Frank Neese
The Journal of Physical Chemistry. A
|
December 17, 2019
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Dimitrios G Liakos, Yang Guo, Frank Neese
Journal of Chemical Theory and Computation
|
November 26, 2015
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
Dimitrios G Liakos, Andreas Hansen, Frank Neese
Page
of 2