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The Journal of Chemical Physics
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November 25, 2011
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: a case study of polynuclear transition-metal systems
Carmen J Calzado, Daniel Maynau
The Journal of Chemical Physics
|
September 24, 2005
Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments
Fabienne Bessac, Sophie Hoyau, Daniel Maynau
Journal of Computational Chemistry
|
May 18, 2005
A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach
Stefano Borini, Daniel Maynau, Stefano Evangelisti
Journal of Computational Chemistry
|
December 30, 2006
Selected excitation for CAS-SDCI calculations
Benoît Bories, Daniel Maynau, Marie-Laure Bonnet
The Journal of Chemical Physics
|
February 10, 2011
A regionally contracted multireference configuration interaction method: general theory and results of an incremental version
Sophie Hoyau, Daniel Maynau, Jean-Paul Malrieu
Journal of Chemical Theory and Computation
|
December 4, 2015
Does a Sodium Atom Bind to C60?
Jose Pitarch-Ruiz, Stefano Evangelisti, Daniel Maynau
Journal of Computational Chemistry
|
July 13, 2002
Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way
José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau
Journal of Computational Chemistry
|
March 13, 2003
Vertical spectrum of the C2H2+ system. An open shell (SC)2-CAS-SDCI study
José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau
Journal of Computational Chemistry
|
June 3, 2008
Ab-initio multireference study of an organic mixed-valence Spiro molecular system
Wissam Helal, Stefano Evangelisti, Thierry Leininger, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 27, 2014
Magnetic coupling constants of self-assembled Cu(II) [3×3] grids: alternative spin model from theoretical calculations
Carmen J Calzado, Nadia Ben Amor, Daniel Maynau
Page
of 3
Search research articles
Search
Showing results (1-10 of 24) with videos related to
Sort By:
Page
of 3
The Journal of Chemical Physics
|
November 25, 2011
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: a case study of polynuclear transition-metal systems
Carmen J Calzado, Daniel Maynau
The Journal of Chemical Physics
|
September 24, 2005
Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments
Fabienne Bessac, Sophie Hoyau, Daniel Maynau
Journal of Computational Chemistry
|
May 18, 2005
A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach
Stefano Borini, Daniel Maynau, Stefano Evangelisti
Journal of Computational Chemistry
|
December 30, 2006
Selected excitation for CAS-SDCI calculations
Benoît Bories, Daniel Maynau, Marie-Laure Bonnet
The Journal of Chemical Physics
|
February 10, 2011
A regionally contracted multireference configuration interaction method: general theory and results of an incremental version
Sophie Hoyau, Daniel Maynau, Jean-Paul Malrieu
Journal of Chemical Theory and Computation
|
December 4, 2015
Does a Sodium Atom Bind to C60?
Jose Pitarch-Ruiz, Stefano Evangelisti, Daniel Maynau
Journal of Computational Chemistry
|
July 13, 2002
Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way
José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau
Journal of Computational Chemistry
|
March 13, 2003
Vertical spectrum of the C2H2+ system. An open shell (SC)2-CAS-SDCI study
José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau
Journal of Computational Chemistry
|
June 3, 2008
Ab-initio multireference study of an organic mixed-valence Spiro molecular system
Wissam Helal, Stefano Evangelisti, Thierry Leininger, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 27, 2014
Magnetic coupling constants of self-assembled Cu(II) [3×3] grids: alternative spin model from theoretical calculations
Carmen J Calzado, Nadia Ben Amor, Daniel Maynau
Page
of 3