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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
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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
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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
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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
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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
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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
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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
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Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities Wesolowski, Tomasz Adam; Tran, Fabien 2003
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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
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Torsional potential energy surfaces and vibrational levels in trans Stilbene Orlandi, Giorgio; Gagliardi, Laura; Melandri, Sonia; Caminati, Walther 2002
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The Photohydration of N-Alkylpyridinium Salts: Theory and Experiment King, Rollin A.; Luethi, Hans Peter; Schaefer, Henry F.; Glarner, Fabrice Jean; Burger, Ulrich 2001
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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
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A theoretical study of ten N8 isomers Gagliardi, Laura; Evangelisti, Stefano; Roos, Björn O.; Widmark, Per-O. 1998
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A density functional especially designed for hydrogen-only systems Chermette, Henry; Razafinjanahary, Holy; Carrion, Lionel 1997
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A theoretical study of the vibrational dependence of the nuclear quadrupole coupling constants of some diatomic molecules Lucken, Edwin-Anthony 1994
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Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach Vaidehi, N.; Wesolowski, Tomasz Adam; Warshel, Arieh 1992
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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