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 TitleAuthors / EditorsDate
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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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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
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Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity Oulevey, Patric; Luber, Sandra; Varnholt, Birte; Buergi, Thomas 2016
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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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Homogeneity properties of the embedding potential in frozen-density embedding theory Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam 2016
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Functionalization of Arenes via C ─H Bond Activation Catalysed by Transition Metal Complexes: Synergy between Experiment and Theory Poblador Bahamonde, Amalia Isabel 2016
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Embedding potentials for excited states of embedded species Wesolowski, Tomasz Adam 2014
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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
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Combined computational and experimental study of inorganic fluorides, hydrides and borohydrides D'Anna, Vincenza 2013
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Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective Lawson Daku, Latevi Max 2013
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One-dimensional Si-in-Si(001) template for single-atom wire growth Owen, James; Bianco, François; Köster, S.; Mazur, Daniel; ... Renner, Christoph 2010
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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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On the electron leak problem in orbital-free embedding calculations Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory Kevorkyants, Ruslan; Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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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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Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites Zbiri, Mohamed; Daul, Claude; Wesolowski, Tomasz Adam 2006
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The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites Corminboeuf, Anne-Clémence; Tran, Fabien; Weber, Jacques 2006
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Orbital-free embedding applied to the calculation of induced dipole moments in CO2.. X( X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes Jacob, Christoph R.; Wesolowski, Tomasz Adam; Visscher, Lucas 2005
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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
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