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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
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
Proceedings of the National Academy of Sciences of the United States of America
|
January 12, 2011
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state
Shengfa Ye, Frank Neese
Inorganic Chemistry
|
January 7, 2010
Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory
Shengfa Ye, Frank Neese
Journal of Chemical Theory and Computation
|
November 22, 2015
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis
Shengfa Ye, Frank Neese
Journal of the American Chemical Society
|
March 4, 2010
The unusual electronic structure of dinitrosyl iron complexes
Shengfa Ye, Frank Neese
Current Opinion in Chemical Biology
|
March 11, 2009
Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers
Shengfa Ye, Frank Neese
Page
of 62
Search research articles
Search
Showing results (1-10 of 613) with videos related to
Sort By:
Page
of 62
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
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
Proceedings of the National Academy of Sciences of the United States of America
|
January 12, 2011
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state
Shengfa Ye, Frank Neese
Inorganic Chemistry
|
January 7, 2010
Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory
Shengfa Ye, Frank Neese
Journal of Chemical Theory and Computation
|
November 22, 2015
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis
Shengfa Ye, Frank Neese
Journal of the American Chemical Society
|
March 4, 2010
The unusual electronic structure of dinitrosyl iron complexes
Shengfa Ye, Frank Neese
Current Opinion in Chemical Biology
|
March 11, 2009
Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers
Shengfa Ye, Frank Neese
Page
of 62