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	Title	Authors / Editors	Date
unige:96315	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
unige:96319	Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds	Sethio, Daniel	2017
unige:83819	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
unige:91989	Functionalization of Arenes via C ─H Bond Activation Catalysed by Transition Metal Complexes: Synergy between Experiment and Theory	Poblador Bahamonde, Amalia Isabel	2016
unige:87902	Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity	Oulevey, Patric; Luber, Sandra; Varnholt, Birte; Buergi, Thomas	2016
unige:83820	Homogeneity properties of the embedding potential in frozen-density embedding theory	Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam	2016
unige:39939	Embedding potentials for excited states of embedded species	Wesolowski, Tomasz Adam	2014
unige:75040	Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153	Shedge, Sapana; Zhou, Xiuwen; Wesolowski, Tomasz Adam	2014
unige:73072	Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective	Lawson Daku, Latevi Max	2013
unige:31095	Combined computational and experimental study of inorganic fluorides, hydrides and borohydrides	D'Anna, Vincenza	2013
unige:35765	One-dimensional Si-in-Si(001) template for single-atom wire growth	Owen, James; Bianco, François; Köster, S.; Mazur, Daniel; ... Renner, Christoph	2010
unige:3964	Characterization of spin-crossover and related transition metal complexes within density functional theory	Vargas, Alfredo	2009
unige:3181	What governs nitrogen configuration in substituted aminophosphines?	Wodrich, Matthew D.; Vargas, Alfredo; Morgantini, Pierre-Yves; Merino, Gabriel; Corminboeuf, Anne-Clémence	2009
unige:3304	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
unige:3644	Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites	Zbiri, Mohamed; Daul, Claude; Wesolowski, Tomasz Adam	2006
unige:3647	The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites	Corminboeuf, Anne-Clémence; Tran, Fabien; Weber, Jacques	2006
unige:3283	On the electron leak problem in orbital-free embedding calculations	Dulak, Marcin; Wesolowski, Tomasz Adam	2006
unige:3287	Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory	Kevorkyants, Ruslan; Dulak, Marcin; Wesolowski, Tomasz Adam	2006
unige:3269	One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase	Dulak, Marcin; Kevorkyants, Ruslan; Tran, Fabien; Wesolowski, Tomasz Adam	2005
unige:3651	How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model	Kinsinger, Christopher R.; Gherman, Benjamin F.; Gagliardi, Laura; Cramer, Christopher J.	2005

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