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Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes Vargas, Alfredo; Krivokapic, Itana; Hauser, Andreas; Lawson Daku, Latevi Max 2013
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What governs nitrogen configuration in substituted aminophosphines? Wodrich, Matthew D.; Vargas, Alfredo; Morgantini, Pierre-Yves; Merino, Gabriel; Corminboeuf, Anne-Clémence 2009
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Characterization of spin-crossover and related transition metal complexes within density functional theory Vargas, Alfredo 2009
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Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2'-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex Vargas, Alfredo; Hauser, Andreas; Lawson Daku, Latevi Max 2009
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Spin-crossover in cobalt(II) imine complexes Krivokapic, Itana; Zerara, Mohamed; Lawson Daku, Latevi Max; Vargas, Alfredo; ... Hauser, Andreas 2007
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Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule Hauser, Andreas; Enachescu, Cristian; Lawson Daku, Latevi Max; Vargas, Alfredo; Amstutz, Nahid 2006
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Density-functional theory investigation of the geometric, energetic and optical properties of the cobalt(II)tris(2,2'-bipyridine) complex in the high-spin and in the Jahn-Teller active low-spin state Vargas, Alfredo; Zerara, Mohamed; Krausz, Elmars; Hauser, Andreas; Lawson Daku, Latevi Max 2006
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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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Effect of single point mutations of the human tachykinin NK1 receptor on antagonist affinity Lundstrom, Kenneth; Hawcock, Anthony B.; Vargas, Alfredo; Ward, Peter; ... Naylor, Alan 1997
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Functional Activity of a Biotinylated Human Neurokinin 1 Receptor Fusion Expressed in the Semliki Forest Virus System Lundstrom, Kenneth; Vargas, Alfredo; Allet, Bernard 1995