| | Title | Authors / Editors | Date |
|
unige:79452 |
High pressure study of Mn(BH4)2 reveals a stable polymorph with high hydrogen density |
Tumanov, Nikolay A.; Roedern, Elsa; Łodziana, Zbigniew; Nielsen, Dorrit B.; ... Filinchuk, Yaroslav |
2016 |
|
unige:5125 |
Ultrafast decay of the excited singlet states of thioxanthone by internal conversion and intersystem crossing |
Angulo, Gonzalo; Grilj, Jakob; Vauthey, Eric; Serrano-Andrés, Luis; ... Jacques, Patrice |
2010 |
|
unige:3195 |
Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state |
Lawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure |
2007 |
|
unige:3290 |
Ab initio calculations of external-field shifts of the 661-nm quadrupolar clock transition in neutral Ag atoms |
Topcu, Suat; Nasser, Jamil; Lawson Daku, Latevi Max; Fritzsche, Stephan |
2006 |
|
unige:3645 |
A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry |
Brynda, Marcin; Gagliardi, Laura; Widmark, Per-Olof; Power, Philip P.; Roos, Björn O. |
2006 |
|
unige:3272 |
Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ |
Fouqueau, Antony; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Neese, Frank |
2005 |
|
unige:3615 |
Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ |
Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; ... Neese, Frank |
2004 |
|
unige:3246 |
Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities |
Wesolowski, Tomasz Adam; Tran, Fabien |
2003 |
|
unige:3234 |
Comment on: "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles" Phys. Rev. Lett., vol. 86 (2001) p.5954 by Kluener et al. |
Wesolowski, Tomasz Adam |
2002 |
|
unige:3726 |
Torsional potential energy surfaces and vibrational levels in trans Stilbene |
Orlandi, Giorgio; Gagliardi, Laura; Melandri, Sonia; Caminati, Walther |
2002 |
|
unige:7768 |
The Photohydration of N-Alkylpyridinium Salts: Theory and Experiment |
King, Rollin A.; Luethi, Hans Peter; Schaefer, Henry F.; Glarner, Fabrice Jean; Burger, Ulrich |
2001 |
|
unige:2742 |
Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina |
De Vito, David Antonio; Gilardoni, François; Kiwi-Minsker, Lioubov; Morgantini, Pierre-Yves; ... Weber, Jacques |
1999 |
|
unige:2951 |
A theoretical study of ten N8 isomers |
Gagliardi, Laura; Evangelisti, Stefano; Roos, Björn O.; Widmark, Per-O. |
1998 |
|
unige:2783 |
A density functional especially designed for hydrogen-only systems |
Chermette, Henry; Razafinjanahary, Holy; Carrion, Lionel |
1997 |
|
unige:4132 |
A theoretical study of the vibrational dependence of the nuclear quadrupole coupling constants of some diatomic molecules |
Lucken, Edwin-Anthony |
1994 |
|
unige:3028 |
Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach |
Vaidehi, N.; Wesolowski, Tomasz Adam; Warshel, Arieh |
1992 |
|
unige:2920 |
Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6) |
Farizon, Michel; Chermette, Henry; Farizon-Mazuy, Bernadette |
1992 |
Ab initio calculations
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