Publications by authors named "Daniel Maynau"

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Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods.
Nadia Ben Amor, Sophie Hoyau, Daniel Maynau, Valérie Brenner

J Chem Phys· May 2018

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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 oxidases.
Lorenzo Tenti, Daniel Maynau, Celestino Angeli, Carmen J Calzado

Phys Chem Chem Phys· July 2016

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A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations.
Tim Krah, Nadia Ben Amor, Daniel Maynau, J A Berger, Vincent Robert

J Mol Model· July 2014

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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

Chemistry· July 2014

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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 inspection.
Nuno A G Bandeira, Daniel Maynau, Vincent Robert, Boris Le Guennic

Inorg Chem· July 2013

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Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: partition in zones.
Cristian Chang, Carmen J Calzado, Nadia Ben Amor, Jose Sanchez Marin, Daniel Maynau

J Chem Phys· September 2012

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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

J Chem Phys· November 2011

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Direct selected multireference configuration interaction calculations for large systems using localized orbitals.
Nadia Ben Amor, Fabienne Bessac, Sophie Hoyau, Daniel Maynau

J Chem Phys· July 2011

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A regionally contracted multireference configuration interaction method: general theory and results of an incremental version.
Sophie Hoyau, Daniel Maynau, Jean-Paul Malrieu

J Chem Phys· February 2011

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Addressing Through-H Magnetic Interactions: A Comprehensive ab Initio Analysis of This Efficient Coupler.
Boris Le Guennic, Nadia Ben Amor, Daniel Maynau, Vincent Robert

J Chem Theory Comput· June 2009

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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 acrolein.
Thomas Bouabça, Nadia Ben Amor, Daniel Maynau, Michel Caffarel

J Chem Phys· March 2009

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Ab-initio multireference study of an organic mixed-valence Spiro molecular system.
Wissam Helal, Stefano Evangelisti, Thierry Leininger, Daniel Maynau

J Comput Chem· January 2009

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Inspection of the duality of a verdazyl-based radical in transition metal complexes: a pi* donor ligand and a magnetic partner.
Jean-Baptiste Rota, Lucie Norel, Cyrille Train, Nadia Ben Amor, Daniel Maynau

J Am Chem Soc· August 2008

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Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states.
Nadia Ben Amor, Daniel Maynau, Jean-Paul Malrieu, Antonio Monari

J Chem Phys· August 2008

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Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?
Mariachiara Pastore, Wissam Helal, Stefano Evangelisti, Thierry Leininger, Jean-Paul Malrieu, Daniel Maynau

J Chem Phys· May 2008

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The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions:  A Test Study on the Neon Dimer.
Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti, Celestino Angeli, Nadia Ben Amor, Daniel Maynau

J Chem Theory Comput· March 2007

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Selected excitation for CAS-SDCI calculations.
Benoît Bories, Daniel Maynau, Marie-Laure Bonnet

J Comput Chem· February 2007

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Correlated ab initio study of the excited state of the iron-coordinated-mode noninnocent glyoxalbis(mercaptoanil) ligand.
Sabri Messaoudi, Vincent Robert, Nathalie Guihéry, Daniel Maynau

Inorg Chem· April 2006

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Does a Sodium Atom Bind to C60?
Jose Pitarch-Ruiz, Stefano Evangelisti, Daniel Maynau

J Chem Theory Comput· November 2005

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Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments.
Fabienne Bessac, Sophie Hoyau, Daniel Maynau

J Chem Phys· September 2005

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A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach.
Stefano Borini, Daniel Maynau, Stefano Evangelisti

J Comput Chem· July 2005

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Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.
Carine Clavaguéra-Sarrio, Valérie Vallet, Daniel Maynau, Colin J Marsden

J Chem Phys· September 2004

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Vertical spectrum of the C2H2+ system. An open shell (SC)2-CAS-SDCI study.
José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau

J Comput Chem· April 2003

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Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way.
José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau

J Comput Chem· September 2002

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