Département de chimie physique

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2009

Scientific Articles

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Site-Dependent Excited-State Dynamics of a Fluorescent Probe Bound to Avidin and StreptavidinFuerstenberg, Alexandre; Kel, Oksana; Gradinaru, Julieta; Ward, Thomas R.; ... Vauthey, Eric
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Solid-supported amphiphilic triblock copolymer membranes grafted from gold surfaceRakhmatullina, Ekaterina; Mantion, Alexandre; Buergi, Thomas; Malinova, Violeta; Meier, Wolfgang
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Spin-transition in nearly cubic site in [FeII(L)3][PF6]2Mishra, Vibha; Mukherjee, Rabindranath; Linares, Jorge; Codjovi, Epiphane; ... Lawson Daku, Latevi Max
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Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage MaterialsHagemann, Hans-Rudolf; D'Anna, Vincenza; Carbonnière, P.; Bardaji, E. Gil; Fichtner, M.
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Systematic truncation of the virtual space in multiconfigurational perturbation theoryAquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo; Roos, Björn Olof
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The Chemical Society of Geneva, a vital link between the Academy and the CityBarras, Jean-Pierre; Hagemann, Hans-Rudolf;
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The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bandsTodorova, Tanya K.; Infante, Ivan; Gagliardi, Laura; Dyke, John M.;
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The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethersAsensio, Xavier; González-Lafont, Angels; Marquet, Jordi; Lluch, José M.; Geoffroy, Michel
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The First Crystallographic and Spectroscopic Characterization of a 3d-Metal Borohydride: Mn(BH4)2Cerny, Radovan; Penin, Nicolas; Hagemann, Hans-Rudolf; Filinchuk, Yaroslav;
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The photophysics of salicylic acid derivatives in aqueous solutionPozdnyakov, Ivan P.; Pigliucci, Anatolio; Tkachenko, Nikolai; Plyusnin, Victor F.; ... Lemmetyinen, Helge
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The Ru−Hbpp water oxidation catalystBozoglian, Fernando; Romain, Sophie; Ertem, Mehmed Z.; Todorova, Tanya Kumanova; ... Llobet, Antoni
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Topologically Matching Supramolecular n/p-Heterojunction ArchitecturesBhosale, Rajesh Shivajirao; Perez-Velasco, Alejandro Oscar; Velayutham, Ravikumar; Ravuri, Satya Krishna Kishore; ... Matile, Stefan
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Topologically matching supramolecular n/p-heterojunction architecturesBhosale, Rajesh Shivajirao; Perez-Velasco, Alejandro Oscar; Velayutham, Ravikumar; Ravuri, Satya Krishna Kishore; ... Matile, Stefan
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Ultrafast Excited-State Dynamics of Kynurenine, a UV Filter of the Human EyeSherin, Peter S.; Grilj, Jakob; Tsentalovich, Yuri P.; Vauthey, Eric;
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Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solutionRiis-Johannessen, Thomas; Dalla Favera, Natalia; Todorova, Tanya Kumanova; Huber, Stefan Matthias; ... Piguet, Claude
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What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-KetocarboxylateHuber, Stefan Matthias; Moughal Shahi, Abdul Rehaman; Aquilante, Francesco; Cramer, Christopher John; Gagliardi, Laura
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What governs nitrogen configuration in substituted aminophosphines?Wodrich, Matthew D.; Vargas, Alfredo; Morgantini, Pierre-Yves; Merino, Gabriel; Corminboeuf, Anne-Clémence

Doctoral Thesis

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Characterization of spin-crossover and related transition metal complexes within density functional theoryVargas, Alfredo;
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Development and applications of nonlinear optical techniques for investigating ultrafast processes at liquid interfacesPunzi, Angela;
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Photoinduced electron transfer from a fundamental understanding to potential applicationsBanerji, Nathalie Renuka;
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Thermal and light-induced spin crossover in cobalt(II) imine complexes and in the polymeric network [Fe(bbtr)3](ClO4)2Krivokapic, Itana;

2008

Scientific Articles

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3MLCT excited states in Ru(II) complexes: Reactivity and related two-photon absorption applications in the near-infrared spectral rangeLemercier, Gilles; Bonne, Adeline; Four, Mickaël; Lawson Daku, Latevi Max;
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A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studiesBalazs, Gabor; Cloke, F. Geoffrey N.; Gagliardi, Laura; Green, Jennifer C.; ... Summerscales, Owen T.
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A theoretical study of AmO[n] and CmO[n] (n = 1, 2)Kovács, Attila; Konings, Rudy J.M.; Raab, Juraj; Gagliardi, Laura;
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A theoretical study of the gas-phase chemiionization reactions La + O and La + O2Todorova, Tanya Kumanova; Infante, Ivan Antonio; Gagliardi, Laura; Dyke, John M.;
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A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2La Macchia, Giovanni; Infante, Ivan Antonio; Raab, Juraj; Gibson, John K.; Gagliardi, Laura
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Adsorption of Thiol-Protected Gold Nanoparticles on TiO2 and Their Behavior under UV Light IrradiationDolamic, Igor; Gautier, Cyrille; Boudon, Julien; Shalkevich, Natallia; Buergi, Thomas
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Bond Length and Bond Order in One of the Shortest Cr-Cr BondsLa Macchia, Giovanni; Aquilante, Francesco; Veryazov, Valera; Roos, Bjorn O.; Gagliardi, Laura
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Chiral 1,1'-binaphthyl-2,2'-dithiol-stabilized gold clusters: Size separation and optical activity in the UV-visGautier, Cyrille; Taras, Rossana; Gladiali, Serafino; Buergi, Thomas;
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Chiral Inversion of Gold NanoparticlesGautier, Cyrille; Buergi, Thomas;
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Crystallochemical studies in the family of crystals Ba[7-x]Na[y]F₁₂Cl[2-z]Br[z] (x < 0.1, y < 0.2, z < 1.5)Hagemann, Hans-Rudolf; Penhouet, Tiphaine; Rief, A.; Kubel, Frank;
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Direct Femtosecond Observation of Tight and Loose Ion Pairs upon Photoinduced Bimolecular Electron TransferMohammed, Omar F.; Adamczyk, Katrin; Banerji, Natalie Renuka; Dreyer, Jens; ... Vauthey, Eric
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Electron-Phonon Interaction and Charge Carrier Mass Enhancement in SrTiO3Van Mechelen, J. L. M.; Van der Marel, D.; Grimaldi, C.; Kuzmenko, A. B.; ... Mazin, I. I.
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Embedding a multideterminantal wave function in an orbital-free environmentWesolowski, Tomasz Adam;
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Energy migration within the 2E state of Cr3+Milos, Mia; Kairouani, S.; Rabaste, S.; Hauser, Andreas;
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Excited-state dynamics of nitroperylene in solutions : solvent and excitation wavelength dependenceMohammed, Omar F.; Vauthey, Eric;
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Helicate Extension as a Route to Molecular WiresSchultz, David; Biaso, Frédéric; Moughal Shahi, Abdul Rehaman; Geoffroy, Michel; ... Nitschke, Jonathan R.
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Infrared spectra of the WH₄(H₂)₄ complex in solid hydrogenWang, Xuefeng; Andrews, Lester; Infante, Ivan; Gagliardi, Laura;
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Infrared spectra of ThH₂, ThH₄ and the hydride bridging ThH₄(H₂)x (x = 1-4) complexes in solid neon and hydrogenWang, Xuefeng; Andrews, Lester; Gagliardi, Laura;
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Intramolecular Charge-Transfer Dynamics in Covalently Linked Perylene-Dimethylaniline and Cyanoperylene-DimethylanilineBanerji, Natalie Renuka; Angulo, Gonzalo; Barabanov, Igor; Vauthey, Eric;
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Is Fullerene C₆₀ large enough to host a multiply bonded dimetal ?Infante, Ivan; Gagliardi, Laura; Scuseria, Gustavo E.;
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Large differences in secondary metal-arene interactions in the transition-metal dimmers ArMMAr (Ar = terphenyl ; M = Cr, Fe or Co) : implications for Cr-Cr quintuple bondingLa Macchia, Giovanni; Gagliardi, Laura; Power, Philip P.; Brynda, Marcin;
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Liquid-Crystalline Thiol- and Disulfide-Based Dendrimers for the Functionalization of Gold NanoparticlesFrein, Stéphane; Boudon, Julien; Vonlanthen, Mireille; Scharf, Toralf; ... Deschenaux, Robert
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LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4− Complex AnionsHagemann, Hans-Rudolf; Longhini, Moise; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam; ... Jensen, Craig M.
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Low-lying phonons in NaBH4 as seen with inelastic scattering of synchrotron radiationChernyshov, D.; Bosak, A.; Dmitriev, V.; Filinchuk, Yaroslav; Hagemann, Hans-Rudolf
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Orbital-free effective embedding potential at nuclear cuspsGarcia Lastra, Juan Maria; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam;
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Photoluminescence of nanocrystalline SrMgF4 prepared by a solution chemical routeVeitsch, C.; Kubel, Frank; Hagemann, Hans-Rudolf;
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Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimerMatxain, Jon M.; Rezabal, Elixabete; Lopez, Xabier; Ugalde, Jesus M.; Gagliardi, Laura
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Ruthenium(II) Coordination Chemistry of a Fused Donor-Acceptor Ligand: Synthesis, Characterization and Photoinduced Electron Transfer Reactions of [{Ru(bpy)2}n(TTF-ppb)](PF6)2n (n = 1, 2)Goze, C.; Beitler, E.; Dupont Nahum, Nathalie; Leiggener, Claudia; ... Decurtins, S.
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Sensitivity enhancement and dynamic behavior analysis by modulation excitation spectroscopy: Principle and application in heterogeneous catalysisUrakawa, Atsushi; Buergi, Thomas; Baiker, Alfons;
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Simultaneous Generation of Different Types of Ion Pairs upon Charge-Transfer Excitation of a Donor-Acceptor Complex Revealed by Ultrafast Transient Absorption SpectroscopyMohammed, O. F.; Vauthey, Eric;
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Sm²⁺ as a probe of crystal field in fluorides and fluorohalides : effect of pressure and temperaturePenhouet, Tiphaine; Hagemann, Hans-Rudolf;
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Solvent and spectral effects in the ultrafast charge recombination dynamics of excited donor-acceptor complexesFeskov, Serguei V.; Ionkin, Vladimir N.; Ivanov, Anatoly I.; Hagemann, Hans-Rudolf; Vauthey, Eric
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Spin transition and relaxation dynamics coupled to a crystallographic phase transition in a polymeric iron(II) spin-crossover systemKrivokapic, Itana; Enachescu, Cristian; Bronisz, Robert; Hauser, Andreas;
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Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexesCramer, Christopher J.; Gour, Jeffrey R.; Kinal, Armagan; Wloch, Marta; ... Gagliardi, Laura
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Structure and properties of NaBH4·2H2O and NaBH4Filinchuk, Yaroslav; Hagemann, Hans-Rudolf;
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Synthesis of a stable radical anion via the one electron reduction of a 1,1-bis-phosphinosulfide alkene derivativeCantat, Thibault; Biaso, Frédéric; Momin, Aurélien; Ricard, Louis; ... Le Floch, Pascal
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Synthesis of new ethynylbipyridine-linked mono- and bis-tetrathiafulvalenes : electrochemical, spectroscopic and Ru(II)-binding studiesGoze, Christine; Liu, Shi-Xia; Leiggener, Claudia; Sanguinet, Lionel; ... Decurtins, Silvio
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The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electronsBernard, Yves A.; Dułak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam;
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The interaction between the spin transition and a crystallographic phase transition in the spin-crossover compound [Fe(bbtr)3](ClO4)2: Nucleation, formation of domains and fluctuationsKrivokapic, Itana; Enachescu, Cristian; Bronisz, R.; Hauser, Andreas;
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The restricted active space followed by second-order perturbation theory method : theory and application to the study of CuO₂ and Cu₂O₂ systemsMalmqvist, Per Ake; Pierloot, Kristine; Moughal Shahi, Abdul Rehaman; Cramer, Christopher J.; Gagliardi, Laura
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Theoretical prediction of linear free energy relationships using proton nucleomersLa Macchia, Giovanni; Gagliardi, Laura; Carlson, Geoffrey S.; Jay, Ashley N.; ... Cramer, Christopher J.
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Towards inert and pre-organized d-block-containing receptors for trivalent lanthanides: The synthesis and characterization of triple-helical monometallic OsII and bimetallic OsII-LnIII complexesRiis-Johannessen, Thomas; Dupont Nahum, Nathalie; Canard, Gabriel; Bernardinelli, Gérald Hugues; ... Piguet, Claude
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Ultrafast Photoinduced Charge Separation in Naphthalene Diimide Based Multichromophoric Systems in Liquid Solutions and in a Lipid MembraneBanerji, Natalie Renuka; Fuerstenberg, Alexandre; Bhosale, Sheshanath; Sisson, Adam; ... Vauthey, Eric
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Vibrational spectra of Ca(BH4)2Fichtner, M.; Chlopek, K.; Longhini, M.; Hagemann, Hans-Rudolf;
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Zipper assembly of vectorial rigid-rod [pi]-stack architectures with red and blue naphthalenediimides : toward supramolecular cascade n/p-heterojunctionsSisson, Adam L.; Sakai, Naomi; Banerji, Natalie Renuka; Fürstenberg, Alexandre; ... Matile, Stefan
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[CpNi(diselenolene)] Neutral Radical Complexes: Electron Paramagnetic Resonance and Density Functional Theory InvestigationsGrosshans, Philippe; Adkine, Prashant Madhukar; Sidorenkova Cruz Gonzalez, Elena; Nomura, Mitsushiro; ... Geoffroy, Michel

Doctoral Thesis

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Electron paramagnetic resonance study of spin delocalization in some paramagnetic systems containing heteroatomsAdkine, Prashant Madhukar;
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Étude par résonance paramagnétique électronique de la formation et de la stabilisation d'intermédiaires paramagnétiques dérivés d'iminophosphoranesMatni, Adil;

2007

Scientific Articles

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A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6Raab, Juraj; Lindh, Roland H.; Wang, Xuefeng; Andrews, Lester; Gagliardi, Laura
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A quantum chemical and molecular dynamics study of the coordination of Cm(III) in waterHagberg, Daniel; Bednarz, Eugeniusz; Edelstein, N. M.; Gagliardi, Laura;
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Ab initio DFT study of the Z-E isomerization pathways of N-benzylideneanilineGaenko, Alexander V.; Devarajan, Ajitha; Gagliardi, Laura; Lindh, Roland; Orlandi, Giorgio
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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 stateLawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure;
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Acid catalysed backbone rearrangement of cholesta-2,4,6-triene: On the origin of ring A and ring B aromatic steroids in recent sedimentsSchüpfer, Patrick; Finck, Yvan; Houot, Frédéric; Gulacar, Fazil;
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An Experimental and Computational Study on Intramolecular Charge Transfer: A Tetrathiafulvalene Fused Dipyridophenazine MoleculeJia, Chunyang; Liu, Shi-Xia; Tanner, Christian; Leiggener, Claudia; ... Decurtins, Silvio
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Anomalous superhyperfine tensor observed in BaFCl doped with the 5d1 ion La2+: Role of 5d-4f hybridizationGarcia-Lastra, J. M.; Bill, Hans; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.
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Comment on "On the original proof by reductio ad absurdum of the Hohenberg-Kohn theorem for many-electron Coulomb systems"Szczepanik, W.; Dulak, M.; Wesolowski, Tomasz Adam;
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Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating AreneHong, Sungjun; Huber, S.; Gagliardi, Laura; Cramer, C. J.; Tolman, W. B.
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DFT-Based Studies on the Jahn-Teller Effect in 3d Hexacyanometalates with Orbitally Degenerate Ground StatesAtanasov, Mihial; Comba, P.; Daul, C. A.; Hauser, Andreas;
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Direct determination of valproic acid in biological fluids by capillary electrophoresis with contactless conductivity detectionBelin-Kavran, Gamze; Krähenbühl, Stephan; Hauser, Peter C.;
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Dual Luminescence and Long-lived Charge Separated states in Donor-Acceptor Assemblies based on Tetrathiafulvalene Fused Ruthenium(II)-Polypyridine ComplexesLeiggener, Claudia; Dupont Nahum, Nathalie; Liu, Shi-Xia; Goze, C.; ... Hauser, Andreas
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Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional TheoryDulak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam;
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ESR/DFT study of bis-iminophosphorane cation radicalsMatni, Adil; Boubekeur, Leila; Grosshans, Philippe; Mézailles, Nicolas; ... Geoffroy, Michel
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Evaluation of the potential of cutin hydroxyacids as paleoecological markers = Evaluation du potentiel des hydroxyacides cuticulaires pour l'estimation des conditions paléoécologiquesBlum, Olivier; Hu, Ziling; Houot, Frédéric; Gulacar, Fazil;
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Excited-State Dynamics of Donor-Acceptor Bridged Systems Containing a Boron-Dipyrromethene Chromophore: Interplay between Charge Separation and Reorientational MotionDuvanel, Guillaume; Banerji, Natalie Renuka; Vauthey, Eric;
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Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) ComplexesInfante, Ivan Antonio; Raab, Juraj; Lyon, Jonathan T.; Liang, Binyong; ... Gagliardi, Laura
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First-principles study of the pressure dependence of the structural and vibrational properties of the ternary metal hydride Ca2RuH6Lawson Daku, Latevi Max; Hagemann, Hans-Rudolf;
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Fused Donor-Acceptor Ligands in RuII Chemistry: Synthesis, Electrochemistry and Spectroscopy of [Ru(bpy)3-n(TTF-dppz)n](PF6)2Goze, Christine; Leiggener, Claudia; Liu, Shi-Xia; Sanguinet, Lionel; ... Decurtins, Silvio
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Infrared and polarized Raman spectra of dixanthinium tetrachlorozincate single crystalKalyanaraman, S.; Krishnakumar, V.; Hagemann, Hans-Rudolf; Ganesan, K.;
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Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theoryDulak, Marcin; Wesolowski, Tomasz Adam;
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Intramolecular mixed-valence state through silicon or germanium double bridges in rigid Bis(Tetrathiafulvalenes)Biaso, Frédéric; Geoffroy, Michel; Canadell, Enric; Auban-Senzier, Pascale; ... Avarvari, Narcis
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Investigation of the Influence of Solute-Solvent Interactions on the Vibrational Energy Relaxation Dynamics of Large Molecules in LiquidsPigliucci, Anatolio; Duvanel, Guillaume; Lawson Daku, Latevi Max; Vauthey, Eric;
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Light-induced phase separation in the [Fe(ptz)6](BF4)2 spin-crossover single crystalVarret, F.; Boukheddaden, K.; Chong, C.; Goujon, A.; ... Hauser, Andreas
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Magnesium Borohydride: Synthesis and Crystal StructureCerny, Radovan; Filinchuk, Yaroslav; Hagemann, Hans-Rudolf; Yvon, Klaus;
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Mixed PbFBr1-xIx crystals: structural and spectroscopic investigationsHagemann, Hans-Rudolf; Rief, A.; Kubel, Frank; Van Mechelen, J.L.M.; ... Blaha, P.
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Molecular Characterization and Subcellular Localization of Macrophage Infectivity Potentiator, a Chlamydia trachomatis LipoproteinNeff, Laurence; Daher, Sawsan; Muzzin, Patrick; Spenato, Ursula; ... Bas, Sylvette
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Multiconfigurational quantum chemical methods for molecular systems containing actinidesGagliardi, Laura; Roos, Björn O.;
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Optical and structural properties of a Eu(II)-doped silico-aluminate with channel structure and partial site occupationRief, A.; Kubel, Frank; Hagemann, Hans-Rudolf;
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Optical investigation of spin-crossover in cobalt(II) bis-terpy complexesEnachescu, Cristian; Krivokapic, Itana; Zerara, Mohamed; Real, J. A.; ... Hauser, Andreas
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Photocatalysis of dicarboxylic acids over TiO2: An in situ ATR-IR studyDolamic, Igor; Buergi, Thomas;
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