| | Title | Authors / Editors | Date |
|
unige:121684 |
Enhanced Electron-Phonon Interaction in Multivalley Materials |
Sohier, Thibault; Ponomarev, Evgeniy; Gibertini, Marco; Berger, Helmuth; ... Morpurgo, Alberto |
2019 |
|
unige:117293 |
Breaking down the CDW of 1T-TiSe2 with STM |
Spera, Marcello |
2019 |
|
unige:125820 |
Development of Frozen-Density Embedding theory methods with correlated wavefunctions |
Zech, Alexander |
2019 |
|
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:87902 |
Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity |
Oulevey, Patric; Luber, Sandra; Varnholt, Birte; Buergi, Thomas |
2016 |
|
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:83820 |
Homogeneity properties of the embedding potential in frozen-density embedding theory |
Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam |
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: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:39939 |
Embedding potentials for excited states of embedded species |
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:3181 |
What governs nitrogen configuration in substituted aminophosphines? |
Wodrich, Matthew D.; Vargas, Alfredo; Morgantini, Pierre-Yves; Merino, Gabriel; Corminboeuf, Anne-Clémence |
2009 |
|
unige:3964 |
Characterization of spin-crossover and related transition metal complexes within density functional theory |
Vargas, Alfredo |
2009 |
|
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: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 |
Density functional theory
add all
remove all
