Is it possible to determine rigorous magnetic Hamiltonians in spin s = 1 systems from density functional theory calculations?
Labèguerie, Pierre, Boilleau, Corentin, Bastardis, Roland, Suaud, Nicolas, Guihéry, Nathalie, Malrieu, Jean-Paul
Published in The Journal of chemical physics (21.10.2008)
Published in The Journal of chemical physics (21.10.2008)
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Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives
Serrano-Andrés, Luis, Avramopoulos, Aggelos, Li, Jiabo, Labéguerie, Pierre, Bégué, Didier, Kellö, Vladimir, Papadopoulos, Manthos G
Published in The Journal of chemical physics (07.10.2009)
Published in The Journal of chemical physics (07.10.2009)
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The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study
Mérawa, Mohammadou, Labeguerie, Pierre, Ugliengo, Piero, Doll, Klaus, Dovesi, Roberto
Published in Chemical physics letters (01.04.2004)
Published in Chemical physics letters (01.04.2004)
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Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects
Bégué, Didier, Labéguerie, Pierre, Zhang-Negrerie, Daisy Y, Avramopoulos, Aggelos, Serrano-Andrés, Luis, Papadopoulos, Manthos G
Published in Physical chemistry chemical physics : PCCP (07.11.2010)
Published in Physical chemistry chemical physics : PCCP (07.11.2010)
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Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects: Advances in mass spectrometry for biological science
BEGUE, Didier, LABEGUERIE, Pierre, ZHANG-NEGRERIE, Daisy Y, AVRAMOPOULOS, Aggelos, SERRANO-ANDRES, Luis, PAPADOPOULOS, Manthos G
Published in Physical chemistry chemical physics : PCCP (2010)
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Published in Physical chemistry chemical physics : PCCP (2010)
Journal Article
Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects
Bégué, Didier, Labéguerie, Pierre, Zhang-Negrerie, Daisy Y, Avramopoulos, Aggelos, Serrano-Andrés, Luis, Papadopoulos, Manthos G
Published in Physical chemistry chemical physics : PCCP (07.11.2010)
Published in Physical chemistry chemical physics : PCCP (07.11.2010)
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Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab initio Study of Mg(OH)2 and β-Be(OH)2
Ugliengo, Piero, Pascale, Fabien, Merawa, Mohammadou, Labeguerie, Pierre, Tosoni, Sergio, Dovesi, Roberto
Published in ChemInform (09.11.2004)
Published in ChemInform (09.11.2004)
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