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Daniel Maynau

Showing results (11-20 of 24) with videos related to

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Inorganic Chemistry|April 11, 2006
Correlated ab initio study of the excited state of the iron-coordinated-mode noninnocent glyoxalbis(mercaptoanil) ligandSabri Messaoudi, Vincent Robert, Nathalie Guihéry, et al.
The Journal of Chemical Physics|March 26, 2009
A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acroleinThomas Bouabça, Nadia Ben Amor, Daniel Maynau, et al.
Physical Chemistry Chemical Physics : PCCP|June 24, 2016
Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidasesLorenzo Tenti, Daniel Maynau, Celestino Angeli, et al.
The Journal of Chemical Physics|May 17, 2018
Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methodsNadia Ben Amor, Sophie Hoyau, Daniel Maynau, et al.
The Journal of Chemical Physics|July 13, 2011
Direct selected multireference configuration interaction calculations for large systems using localized orbitalsNadia Ben Amor, Fabienne Bessac, Sophie Hoyau, et al.
The Journal of Chemical Physics|September 9, 2004
Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studiesCarine Clavaguéra-Sarrio, Valérie Vallet, Daniel Maynau, et al.
Journal of Chemical Theory and Computation|November 27, 2015
Addressing Through-H Magnetic Interactions: A Comprehensive ab Initio Analysis of This Efficient CouplerBoris Le Guennic, Nadia Ben Amor, Daniel Maynau, et al.
Inorganic Chemistry|July 2, 2013
Do π-π stacking interactions really play a role in the magnetic coupling mechanisms of [Cu2(μ2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) complexes? An ab initio inspectionNuno A G Bandeira, Daniel Maynau, Vincent Robert, et al.
The Journal of Chemical Physics|August 22, 2008
Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited statesNadia Ben Amor, Daniel Maynau, Jean-Paul Malrieu, et al.
Journal of Molecular Modeling|June 18, 2014
A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitationsTim Krah, Nadia Ben Amor, Daniel Maynau, et al.
Pageof 3

Showing results (11-20 of 24) with videos related to

Sort By:
Pageof 3
Inorganic Chemistry|April 11, 2006
Correlated ab initio study of the excited state of the iron-coordinated-mode noninnocent glyoxalbis(mercaptoanil) ligandSabri Messaoudi, Vincent Robert, Nathalie Guihéry, et al.
The Journal of Chemical Physics|March 26, 2009
A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acroleinThomas Bouabça, Nadia Ben Amor, Daniel Maynau, et al.
Physical Chemistry Chemical Physics : PCCP|June 24, 2016
Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidasesLorenzo Tenti, Daniel Maynau, Celestino Angeli, et al.
The Journal of Chemical Physics|May 17, 2018
Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methodsNadia Ben Amor, Sophie Hoyau, Daniel Maynau, et al.
The Journal of Chemical Physics|July 13, 2011
Direct selected multireference configuration interaction calculations for large systems using localized orbitalsNadia Ben Amor, Fabienne Bessac, Sophie Hoyau, et al.
The Journal of Chemical Physics|September 9, 2004
Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studiesCarine Clavaguéra-Sarrio, Valérie Vallet, Daniel Maynau, et al.
Journal of Chemical Theory and Computation|November 27, 2015
Addressing Through-H Magnetic Interactions: A Comprehensive ab Initio Analysis of This Efficient CouplerBoris Le Guennic, Nadia Ben Amor, Daniel Maynau, et al.
Inorganic Chemistry|July 2, 2013
Do π-π stacking interactions really play a role in the magnetic coupling mechanisms of [Cu2(μ2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) complexes? An ab initio inspectionNuno A G Bandeira, Daniel Maynau, Vincent Robert, et al.
The Journal of Chemical Physics|August 22, 2008
Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited statesNadia Ben Amor, Daniel Maynau, Jean-Paul Malrieu, et al.
Journal of Molecular Modeling|June 18, 2014
A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitationsTim Krah, Nadia Ben Amor, Daniel Maynau, et al.
Pageof 3