Département de chimie physique

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2010

Scientific Articles

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Comment on: "Nucleation and Growth of BaFxCl2-x Nanorods"Kubel, Frank; Hagemann, Hans-Rudolf;
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Competition Between Photo-Excitation and Relaxation in Spin Crossover Complexes in The Frame of a Mechano-Elastic ModelEnachescu, Cristian; Stoleriu, L.; Stancu, A.; Hauser, Andreas;
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Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet-triplet energy spacing in 1,3-diradicals and the reactivity of their singlet statesNakamura, Takeshi; Gagliardi, Laura; Abe, Manabu;
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Core-substituted naphthalenediimidesSakai, Naomi; Mareda, Jiri; Vauthey, Eric; Matile, Stefan;
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Deuterium-Hydrogen Exchange in Solid Mg(BH4)2Hagemann, Hans-Rudolf; D'Anna, Vincenza; Rapin, Jean-Philippe; Yvon, Klaus;
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DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is InadequateTodorova, Tanya K.; Gagliardi, Laura; Walensky, Justin R.; Miller, Kevin A.; Evans, William J.
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Dynamic Perspective on the Function of Thermoresponsive Nanopores from in Situ AFM and ATR-IR InvestigationsPopa, Ana Maria; Angeloni, Silvia; Buergi, Thomas; Hubbell, Jeffrey A.; ... Pugin, Raphaël
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Effect of additives on the synthesis and reversibility of Ca(BH4)2Rongeat, C.; D'Anna, Vincenza; Hagemann, Hans-Rudolf; Borgschulte, A.; ... Gutfleisch, O.
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Effect of External Pressure on the Excitation Energy Transfer from [Cr(ox)3]3- to [Cr(bpy)3]3+ in [Rh1-xCrx(bpy)3][NaM1-yCry(ox)3]ClO4Milos, Mia; Pal, Prodipta; Hauser, Andreas;
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Electronic Structure and Photophysics of Pseudo-Octahedral Vanadium(III) Oxo ComplexesKittilstved, Kevin R.; Hauser, Andreas;
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Exciton Formation, Relaxation, and Decay in PCDTBTBanerji, Natalie Renuka; Cowan, Sarah; Leclerc, Mario; Vauthey, Eric; Heeger, Alan J.
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First emission studies of Tc2X82- systems (X = Cl, Br)Briggs, Breeze N.; McMillin, David R.; Todorova, Tanya K.; Gagliardi, Laura; ... Sattelberger, Alfred P.
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Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation StudyBeuchat, Cesar; Hagberg, Daniel; Spezia, Riccardo; Gagliardi, Laura;
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Identification of New Aromatic Compounds in the New Zealand Manuka Honey by Gas Chromatography-Mass SpectrometryDaher, Sawsan; Gulacar, Fazil;
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Ionic layered BaFCl and Ba1−xSrxFCl compounds: Physical- and chemical-pressure effectsD'Anna, Vincenza; Lawson Daku, Latevi Max; Hagemann, Hans-Rudolf; Kubel, Frank;
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Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus ExperimentInfante, Ivan; Kovacs, Attila; La Macchia, Giovanni; Shahi, Abdul Rehaman Moughal; ... Gagliardi, Laura
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Kinetic control in the chiral recognition of three-bladed propellersBonnot, Clément; Aubert, Emmanuel; Banerji, Natalie Renuka; Lacour, Jérôme; ... Chambron, Jean-Claude
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Ligand Exchange Reactions on Au38 and Au40 Clusters: A Combined Circular Dichroism and Mass Spectrometry StudyKnoppe, Stefan; Dharmaratne, Asantha C.; Schreiner, Ella; Dass, Amala; Buergi, Thomas
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Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent DensityKaminski, Jakub Wojciech; Gusarov, Sergey; Wesolowski, Tomasz Adam; Kovalenko, Andriy;
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NaSc(BH4)4: a novel scandium-based borohydrideCerny, Radovan; Severa, Godwin; Ravnsbæk, Dorthe B.; Filinchuk, Yaroslav; ... Jensen, Torben R.
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Nuclear Magnetic Resonance Study of Reorientational Motion in α-Mg(BH4)2Skripov, Alexander V.; Soloninin, Alexei V.; Babanova, Olga A.; Hagemann, Hans-Rudolf; Filinchuk, Yaroslav
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On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium CompoundsLa Macchia, Giovanni; Li Manni, Giovanni; Todorova, T. K.; Brynda, Marcin; ... Gagliardi, Laura
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On the coherent description of diffusion-influenced fluorescence quenching experiments II: early eventsAngulo, Gonzalo; Kattnig, Daniel R.; Rosspeintner, Arnulf; Grampp, Günter; Vauthey, Eric
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On the Thermal Conductivity of Gold Nanoparticle ColloidsShalkevich, Natallia; Escher, Werner; Buergi, Thomas; Michel, Bruno; ... Poulikakos, Dimos
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Optoelectronically mismatched oligophenylethynyl-naphthalenediimide SHJ architecturesMaity, Santanu; Bhosale, Rajesh; Banerji, Natalie Renuka; Vauthey, Eric; ... Matile, Stefan
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Persistent spectral hole-burning in the R 1 line of Cr 3+ -doped NaMg[Al(oxalate) 3 ]·9(H 2 O/D 2 O) induced by resonant energy transferMilos, Mia; Hauser, Andreas;
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Photoinduced Processes in Fluorene-Bridged Rhenium–Phenothiazine Dyads – Comparison of Electron Transfer Across Fluorene, Phenylene, and Xylene BridgesWalther, Mathieu E.; Grilj, Jakob; Hanss, David; Vauthey, Eric; Wenger, Oliver S.
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Photoinduced tautomeric transformations of xanthurenic acidYanshole, V.; Sherin, Petr; Gritsan, N. P.; Snytnikova, O. A.; ... Tsentalovich, Y. P.
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Photophysics and Photochemistry of the UV Filter Kynurenine Covalently Attached to Amino Acids and to a Model ProteinSherin, Petr; Grilj, Jakob; Kopylova, L. V.; Yanshole, V. V.; ... Vauthey, Eric
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Pigments based on silica-coated gold nanorods: Synthesis, colouring strength, functionalisation, extrusion, thermal stability and colour evolutionGautier, Cyrille; Cunningham, Alastair; Si-Ahmed, Lynda; Robert, Gilles; Buergi, Thomas
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Pressure and Temperature Influence on the Desorption Pathway of the LiBH4−MgH2 Composite SystemBösenberg, Ulrike; Ravnsbæk, Dorthe B.; Hagemann, Hans-Rudolf; D'Anna, Vincenza; ... Dornheim, Martin
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Raman Spectroscopy Measurements of the Pressure−Temperature Behavior of LiAlH4Fallas, Juan C.; Chien, Wen-Ming; Chandra, Dhanesh; Kamisetty, Vamsi K.; ... Hagemann, Hans-Rudolf
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Salt Effect on the Formation of Dye Aggregates at Liquid/Liquid Interfaces Studied by Time-Resolved Surface Second Harmonic GenerationFedoseeva, Marina; Fita, Piotr; Punzi, Angela; Vauthey, Eric;
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Significant variation of the singlet-quintet intersystem crossing rate constant in an iron(II) high-spin complex as a function of temperatureKrivokapic, Itana; Chakraborty, Pradip; Bronisz, Robert; Enachescu, Cristian; Hauser, Andreas
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Structural study of mixed crystals of [Zn 1− x Ru x (bpy) 3 ][NaCr(ox) 3 ] probed by high-resolution absorption spectroscopy and high-pressure experimentsMilos, Mia; Penhouet, Tiphaine; Pal, Prodipta; Hauser, Andreas;
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Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) ComplexesPoineau, Frederic; Forster, Paul M.; Todorova, Tanya K.; Gagliardi, Laura; ... Czerwinski, Kenneth R.
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Structure and Characterization of KSc(BH4)4Cerny, Radovan; Ravnsbæk, Dorthe B.; Severa, Godwin; Filinchuk, Yaroslav; ... Jensen, Torben R.
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Synthesis and properties of a fifteen-coordinate complex: the Thorium Aminodiboranate [Th(H 3 BNMe 2 BH 3 ) 4 ]Daly, Scott R.; Piccoli, Paula M. B.; Schultz, Arthur J.; Todorova, Tanya K.; ... Girolami, Gregory S.
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Synthetic approaches to inorganic borohydridesHagemann, Hans-Rudolf; Cerny, Radovan;
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The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst RevisitedSala, Xavier; Ertem, Mehmed Z.; Vigara, Laura; Todorova, Tanya K.; ... Llobet, Antoni
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Thermal Conductivity of Concentrated Colloids in Different StatesShalkevich, Natallia; Shalkevich, Andrey; Buergi, Thomas;
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Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2−Severa, Godwin; Hagemann, Hans-Rudolf; Longhini, Mose; Kaminski, Jakub Wojciech; ... Jensen, Craig M.
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Tuning the excited-state dynamics of GFP-inspired imidazolone derivativesPetkova, Irina Doynova; Dobrikov, Georgi; Banerji, Natalie Renuka; Duvanel, Guillaume; ... Vauthey, Eric
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Ultrafast decay of the excited singlet states of thioxanthone by internal conversion and intersystem crossingAngulo, Gonzalo; Grilj, Jakob; Vauthey, Eric; Serrano-Andrés, Luis; ... Jacques, Patrice
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Ultrafast excited-state dynamics of a series of zwitterionic pyrydinium phenoxides with increasing sterical hinderingDuvanel, Guillaume; Grilj, Jakob; Chaumeil, H.; Jacques, P.; Vauthey, Eric
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Ultrafast excited-state dynamics of aminoperylene and of its protonated form observed by femtosecond absorption spectroscopyMohammed, Omar F.; Vauthey, Eric;
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Unidirectional Photoisomerization of Styrylpyridine for Switching the Magnetic Behavior of an Iron(II) Complex: A MLCT Pathway in Crystalline SolidsTissot, Antoine; Boillot, Marie-Laure; Pillet, Sébastien; Codjovi, Epiphane; ... Lawson Daku, Latevi Max
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Unsymmetrical tripodal ligand for lanthanide complexation: structural, thermodynamic, and photophysical studiesEl Aroussi, Badr; Dupont Nahum, Nathalie; Bernardinelli, Gérald Hugues; Hamacek, Joséf;
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Vibrational Circular Dichroism of Adsorbed Molecules: BINAS on Gold NanoparticlesGautier, Cyrille; Buergi, Thomas;
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Zipper assembly of SHJ photosystems: focus on red naphthalenediimides, optoelectronic finetuning and topological matchingBhosale, Rajesh Shivajirao; Ravuri, Satya Krishna Kishore; Ravikumar, V.; Kel, Oksana; ... Matile, Stefan

Doctoral Thesis

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Developement and applications of non-empirical methods for modelin electronic structure in condensed phaseKaminski, Jakub Wojciech;
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Multiconfigurational perturbation theory : Recent developments and applicationsMoughal Shahi, Abdul Rehaman;
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Photophysical and photochemical properties of tetrathiafulvalene derivatives and their complexesDupont, Nathalie;
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Photophysical properties of [Cr(ox)3]3- : influence of the chemical environment, external pressure and electromagnetic radiationMilos, Mia;
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Study of metal-metal bonds in transition metal compounds using quantum chemical methodsLa Macchia, Giovanni;
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Ultrafast photoinduced processes in multichromophoric systemsDuvanel, Guillaume;

2009

Scientific Articles

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A Compactly Fused π-Conjugated Tetrathiafulvalene-Perylenediimide Donor-Acceptor DyadJaggi, M.; Blum, C.; Dupont Nahum, Nathalie; Grilj, Jakob; ... Decurtins, Silvio
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A model for spectral diffusion induced by resonant energy migration applied to the 4A2→2E transition of Cr3+ in [Cr(ox)3]3- (ox = C2O42-)Milos, Mia; Hauser, Andreas;
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Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactionsJones, Cameron; Schulten, Christian; Rose, Richard P.; Stasch, Andreas; ... Gagliardi, Laura
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Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistryBrynda, Marcin; Gagliardi, Laura; Roos, Björn O.;
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Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiencyAquilante, Francesco; Pedersen, Thomas; Gagliardi, Laura; Lindh, Roland;
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Binding motifs for lanthanide-hydrides: a combined experimental and theoretical study of the MHx(H2)y species (M= La-Gd; x=2-4; y=0-6)Infante, Ivan; Gagliardi, Laura; Wang, Xuefeng; Andrews, Lester;
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Charge Recombination in Excited Donor-Acceptor Complexes with Two Absorption BandsIonkin, V. N.; Ivanov, A. I.; Vauthey, Eric;
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Chiral Gold NanoparticlesGautier, Cyrille; Buergi, Thomas;
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Cooperative effect of hydrogen-bonded chains in the environment of a π → π* chromophoreFradelos, Georgios; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam; Leutwyler, Samuel;
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Crystal Structure of Octabromoditechnetate(III) and a Multiconfigurational Quantum Chemical Study of the δ-> δ* Transition in Quadruply Bonded [M2X8]2- Dimers (M = Tc, Re; X = Cl, Br)Poineau, Frederic; Gagliardi, Laura; Forster, Paul M.; Sattelberger, Alfred P.; Czerwinski, Kenneth R.
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Density-Functional Theory Study of the Stereochemistry of Chloroiron(III) and Chloromanganese(III) Complexes of a Bridled ChiroporphyrinLawson Daku, Latevi Max; Castaings, Anna; Marchon, Jean-Claude;
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Effect of Salt on the Excited-State Dynamics of Malachite Green in Bulk Aqueous Solutions and at Air/Water Interfaces: a Femtosecond Transient Absorption and Surface Second Harmonic Generation StudyPunzi, Angela; Gassin-Martin, Gaëlle; Grilj, Jakob; Vauthey, Eric;
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Electronic structure of V3+ in NaMgAl(ox)3·9H2O probed by Fourier transform spectroscopyKittilstved, Kevin Richard; Hauser, Andreas;
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Enantioselective alkylidenecyclopropanation of norbornenes with terminal alkynes catalyzed by palladium–phosphinous acid complexesGatineau, David; Moraleda, Delphine; Naubron, Jean-Valère; Buergi, Thomas; ... Buono, Gérard
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Entropic effects in excited state CT reactionsPigliucci, Anatolio; Vauthey, Eric; Rettig, W.;
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Excited-State Dynamics of Hybrid Multichromophoric Systems: Toward an Excitation Wavelength Control of the Charge Separation PathwaysBanerji, Natalie Renuka; Duvanel, Guillaume; Perez-Velasco, Alejandro Oscar; Maity, Santanu; ... Vauthey, Eric
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Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivityHuber, Stefan M.; Ertem, Mehmed Z.; Aquilante, Francesco; Gagliardi, Laura; ... Cramer, Christopher J.
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Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated CompoundsKittilstved, Kevin Richard; Sorgho, Lilit Aboshyan; Amstutz, Nahid; Tregenna-Piggott, Philip L.W.; Hauser, Andreas
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Imidazole–Annulated Tetrathiafulvalenes exhibting pH–Tuneable Intramolecular Charge Transfer and Redox PropertiesWu, J.; Dupont Nahum, Nathalie; Liu, S.-X.; Neels, A.; ... Decurtins, S.
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Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2'-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded ComplexVargas, Alfredo; Hauser, Andreas; Lawson Daku, Latevi Max;
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Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesCho, Han-Gook; Andrews, Lester; Vlaisavljevich, Bess; Gagliardi, Laura;
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Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesCho, Han-Gook; Andrews, Lester; Vlaisavljevich, Bess; Gagliardi, Laura;
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Insight into Mg(BH4)2 with Synchrotron X-ray Diffraction: Structure Revision, Crystal Chemistry, and Anomalous Thermal ExpansionFilinchuk, Yaroslav; Cerny, Radovan; Hagemann, Hans-Rudolf;
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Lattice anharmonicity and structural evolution of LiBH4: an insight from Raman and X-Ray diffraction experimentsHagemann, Hans-Rudolf; Filinchuk, Yaroslav; Chernyshov, D.; Van Beek, W.;
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Ligand Exchange on Au25 Cluster with Chiral ThiolsSi, Satyabrata; Gautier, Cyrille; Boudon, Julien; Taras, Rossana; ... Buergi, Thomas
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Linearized orbital-free embedding potential in self-consistent calculationsDulak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam;
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Local viscosity of binary water+glycerol mixtures at liquid/liquid interfaces probed by time-resolved surface second harmonic generationFita, Piotr; Punzi, Angela; Vauthey, Eric;
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Luminescence of Sm2+ doped in BaFBrPal, Prodipta; Hagemann, Hans-Rudolf;
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Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3)Wang, Xuefeng; Andrews, Lester; Infante, Ivan Antonio; Gagliardi, Laura;
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Model for Elastic Relaxation Phenomena in Finite 2D Hexagonal Molecular LatticesEnachescu, Cristian; Stoleriu, L.; Stancu, A.; Hauser, Andreas;
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Mono- and Bis(tetrathiafulvalene)-1,3,5-Triazines as Covalently Linked Donor-Acceptor Systems: Structural, Spectroscopic, and Theoretical InvestigationsRiobé, François; Grosshans, Philippe; Sidorenkova Cruz Gonzalez, Elena; Geoffroy, Michel; Avarvari, Narcis
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Orbital-free effective embedding potential: Density-matrix functional theory casePernal, Katarzyna; Wesolowski, Tomasz Adam;
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Orbital-free embedding effective potential in analytically solvable casesSavin, Andreas; Wesolowski, Tomasz Adam;
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Ordered and Oriented Supramolecular n/p-Heterojunction Surface Architectures: Completion of the Primary Color CollectionRavuri, Satya Krishna Kishore; Kel, Oksana; Banerji, Natalie Renuka; Emery, Daniel; ... Matile, Stefan
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Photoinduced Ring-Opening of a Photochromic Dihydroindolizine Derivative Monitored with Femtosecond Visible and Infrared SpectroscopyMohammed, Omar F.; Ahmed, Saleh A.; Vauthey, Eric; Nibbering, Erik T. J.;
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Physical chemistry at the University of GenevaHagemann, Hans-Rudolf; Wesolowski, Tomasz Adam; Berclaz, Théo; Gagliardi, Laura; ... Vauthey, Eric
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Pronounced Electrochemical Amphotericity of a Fused Donor-Acceptor Compound: A Planar Merge of TTF with a TCNQ-Type BithienoquinoxalineGuégano, Xavier; Kanibolotsky, Alexander L.; Blum, Carmen; Mertens, Stijn F. L.; ... Decurtins, Silvio
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Protease responsive nanoprobes with tethered fluorogenic peptidyl 3-arylcoumarin substratesWelser, Katharina; Grilj, Jakob; Vauthey, Eric; Aylott, Jonathan W.; Chan, Weng C.
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Reversible formation of gold nanoparticle–surfactant composite assemblies for the preparation of concentrated colloidal solutionsShalkevich, Natallia; Shalkevich, Andrey; Si-Ahmed, Lynda; Buergi, Thomas;
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Revisited conformational analysis of perhydro-3a,6a,9a-triazaphenalene based on Raman analysisChapuis, Christian; Hagemann, Hans-Rudolf; Fieber, Wolfgang; Brauchli, Robert; de Saint Laumer, Jean-Yves
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Rigid Bis(tetrathiafulvalenes) Doubly Bridged by Phosphino Groups and Derivatives: Synthesis and Intramolecular Mixed Valence StateDanila, Ion; Biaso, Frédéric; Sidorenkova Cruz Gonzalez, Elena; Geoffroy, Michel; ... Avarvari, Narcis
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Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbonsMoughal Shahi, Abdul Rehaman; Cramer, Christopher John; Gagliardi, Laura;
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Self-Assembly of a Trinuclear Luminescent Europium ComplexZebret, Soumaila; Dupont Nahum, Nathalie; Bernardinelli, Gérald Hugues; Hamacek, Joséf;
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Single-crystal EPR study and DFT structure of the [Mo(CO)5PPh3]+· radical cationSidorenkova Cruz Gonzalez, Elena; Berclaz, Théo; Ndiaye, Bassirou; Jouaiti, Abdelaziz; Geoffroy, Michel
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