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3MLCT excited states in Ru(II) complexes: Reactivity and related two-photon absorption applications in the near-infrared spectral range Lemercier, Gilles; Bonne, Adeline; Four, Mickaël; Lawson Daku, Latevi Max 2008
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A modified cyclen azaxanthone ligand as a new fluorescent probe for Zn2+ Nouri, Hela; Cadiou, Cyril; Lawson Daku, Latevi Max; Hauser, Andreas; ... Lemercier, Gilles 2013
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A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR range Four, Mickaël; Riehl, Didier; Mongin, Olivier; Blanchard-Desce, Mireille; ... Lemercier, Gilles 2011
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A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes Phan, Hoa; Hrudka, Jeremy J.; Igimbayeva, Dilyara; Lawson Daku, Latevi Max; Shatruk, Michael 2017
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A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz- species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122- Sethio, Daniel; Lawson Daku, Latevi Max; Hagemann, Hans-Rudolf 2016
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Ab initio calculations of external-field shifts of the 661-nm quadrupolar clock transition in neutral Ag atoms Topcu, Suat; Nasser, Jamil; Lawson Daku, Latevi Max; Fritzsche, Stephan 2006
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Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States Lawson Daku, Latevi Max; Hauser, Andreas 2010
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Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state Lawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure 2007
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Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms Lawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure 2010
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Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species Maillard, Robert; Sethio, Daniel; Hagemann, Hans-Rudolf; Lawson Daku, Latevi Max 2019
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Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co) Lawson Daku, Latevi Max; Aquilante, Francesco; Robinson, Timothy W.; Hauser, Andreas 2012
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Al3Li4(BH4)13: A Complex Double-Cation Borohydride with a New Structure Lindemann, Inge; Ferrer, Roger Domènech; Dunsch, Lothar; Filinchuk, Yaroslav; ... Gutfleisch, Oliver 2010
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Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex Lawson Daku, Latevi Max; Vargas, Alfredo; Hauser, Andreas; Fouqueau, Antony; Casida, Mark Earl 2005
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Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity Schouwink, Pascal; D'Anna, Vincenza; Ley, Morten Brix; Lawson Daku, Latevi Max; ... Cerny, Radovan 2012
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Chiroptical and Computational Studies of a Bridled Chiroporphyrin and of Its Nickel(II), Copper(II), and Zinc(II) Complexes Maheut, Géraldine; Castaings, Anna; Pécaut, Jacques; Lawson Daku, Latevi Max; ... Marchon, Jean-Claude 2006
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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; ... Neese, Frank 2004
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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ Fouqueau, Antony; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Neese, Frank 2005
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Complex-as-Ligand Strategy as a Tool for the Design of a Binuclear Nonsymmetrical Chromium(III) Assembly: Near-Infrared Double Emission and Intramolecular Energy Transfer Doistau, Benjamin; Jimenez, Juan; Lawson Daku, Latevi Max; Piguet, Claude 2022
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Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10 and CB11H12 Sethio, Daniel; Lawson Daku, Latevi Max; Hagemann, Hans-Rudolf 2017
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Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations Hagemann, Hans-Rudolf; Sharma, Manish; Sethio, Daniel; Lawson Daku, Latevi Max 2018
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