| | Title | Authors / Editors | Date |
|
unige:162995 |
Approximations in Modelling the Environment in Frozen Density Embedding Theory and Their Effect on the Results |
Ricardi, Niccolo |
2022 |
|
unige:121584 |
DFT study of the influence of the environment on the spin-crossover behavior of transition metal complexes: the case study of Co(II) tris(2,2'-bpyridine) in Zeolite Y and oxalate networks |
Missana, Andrea |
2019 |
|
unige:142038 |
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 |
|
unige:142047 |
Photocatalytic CO2 reduction by Cr-substituted Ba2(In2-xCrx)O5·(H2O)δ (0.04 ≤ x ≤ 0.60) |
Yoon, Songhak; Gaul, Michael; Sharma, Sitansh; Son, Kwanghyo; ... Weidenkaff, Anke |
2018 |
|
unige:35153 |
The first transition metal iodato peroxido complex: the synthesis, vibrational spectra and crystal structure from powder diffraction data of K3[V2O2(O2)4(IO3)]·H2O |
Šimuneková, Mária; Schwendt, Peter; Chrappová, Jana; Smrčok, Ľubomir; ... van Beek, Wouter |
2013 |
|
unige:8507 |
Developement and applications of non-empirical methods for modelin electronic structure in condensed phase |
Kaminski, Jakub Wojciech |
2010 |
|
unige:540 |
Electron paramagnetic resonance study of spin delocalization in some paramagnetic systems containing heteroatoms |
Adkine, Prashant Madhukar |
2008 |
|
unige:3578 |
ESR/DFT study of bis-iminophosphorane cation radicals |
Matni, Adil; Boubekeur, Leila; Grosshans, Philippe; Mézailles, Nicolas; ... Geoffroy, Michel |
2007 |
|
unige:3628 |
Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion |
Bas, Delphine; Buergi, Thomas; Lacour, Jérôme; Vachon, Jérôme; Weber, Jacques |
2005 |
|
unige:3620 |
DFT study of mixed-valent Mn(II/III) hexacyanide cluster |
Daul, Claude; Rauzy, Cédrick; Decurtins, Silvio; Franz, Patrick; Hauser, Andreas |
2005 |
|
unige:14736 |
Adsorption of cinchonidine on platinum: a DFT insight in the mechanism of enantioselective hydrogenation of activated ketones |
Vargas, Angelo; Buergi, Thomas; Baiker, Alfons |
2004 |
|
unige:3706 |
Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation |
Casida, Mark E.; Wesolowski, Tomasz Adam |
2004 |
|
unige:35630 |
The EPMD-LMTO program for electron–positron momentum density calculations in solids |
Barbiellini-Amidei, Bernardo Gaetano; Dugdale, S.B.; Jarlborg, Thomas N. |
2003 |
|
unige:3606 |
EPR and theoretical studies of the reduction product of the fulvenephosphaallene system |
Chentit, Mostafa; Sidorenkova Cruz Gonzalez, Elena; Choua, Sylvie; Geoffroy, Michel; ... Bernardinelli, Gérald Hugues |
2001 |
|
unige:3528 |
On the resolution of identity Coulomb energy approximation in density functional theory |
Skylaris, Chris-Kriton; Gagliardi, Laura; Handy, Nicholas C.; Ioannou, Andrew G.; ... Willetts, Andrew |
2000 |
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