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	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

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