Département de chimie physique

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2012

Scientific Articles

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Exciting Bright and Dark Eigenmodes in Strongly Coupled Asymmetric Metallic Nanoparticle ArraysCunningham, Alastair; Mühlig, Stefan; Rockstuhl, Carsten; Buergi, Thomas;
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First enantioseparation and circular dichroism spectra of Au38 clusters protected by achiral ligandsDolamic, Igor; Knoppe, Stefan; Dass, Amala; Buergi, Thomas;
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Heteroleptic FeII Complexes of 2,2′-Biimidazole and Its Alkylated Derivatives: Spin-Crossover and Photomagnetic BehaviorPhan, Hoa V.; Chakraborty, Pradip; Chen, Meimei; Calm, Yitzi M.; ... Shatruk, Michael
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In situ ATR-IR spectroscopy study of adsorbed protein: Visible light denaturation of bovine serum albumin on TiO2Bouhekka, Ahmed; Buergi, Thomas;
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In Situ Reaction Monitoring Reveals a Diastereoselective Ligand Exchange Reaction between the Intrinsically Chiral Au38(SR)24 and Chiral ThiolsKnoppe, Stefan; Azoulay, Raymond; Dass, Amala; Buergi, Thomas;
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Ligand dependence of the synthetic approach and chiroptical properties of a magic cluster protected with a bicyclic chiral thiolateKnoppe, Stefan; Kothalawala, Nuwan; Jupally, Vijay Reddy; Dass, Amala; Buergi, Thomas
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Luminescence Saturation via Mn 2+ –Exciton Cross Relaxation in Colloidal Doped Semiconductor NanocrystalsBradshaw, Liam R.; Hauser, Andreas; McLaurin, Emily J.; Gamelin, Daniel R.;
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NMR Study of Reorientational Motion in Alkaline-Earth Borohydrides: β and γ Phases of Mg(BH 4 ) 2 and α and β Phases of Ca(BH 4 ) 2Soloninin, Alexei V.; Babanova, Olga A.; Skripov, Alexander V.; Hagemann, Hans-Rudolf; ... Filinchuk, Yaroslav
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Optical sensitization and upconversion in discrete polynuclear chromium–lanthanide complexesAboshyan Sorgho, Lilit; Cantuel, Martine; Petoud, Stephane; Hauser, Andreas; Piguet, Claude
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Optimizing Millisecond Time Scale Near-Infrared Emission in Polynuclear Chrome(III)–Lanthanide(III) ComplexesAboshyan Sorgho, Lilit; Nozary, Homayoun; Aebischer, Annina; Bünzli, Jean-Claude G.; ... Piguet, Claude
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Persistent Bidirectional Optical Switching in the 2D High-Spin Polymer {[Fe(bbtr) 3 ](BF 4 ) 2 } ∞Chakraborty, Pradip; Bronisz, Robert; Besnard, Céline; Guenee, Laure; ... Hauser, Andreas
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Photoinduced Symmetry-Breaking Charge SeparationVauthey, Eric;
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Photophysical Properties of {[Au(CN) 2 ] − } 2 Dimers Trapped in a Supramolecular Electron-Acceptor Organic FrameworkAbouelwafa, Ahmed S.; Anson, Christopher E.; Hauser, Andreas; Patterson, Howard H.; ... Powell, Annie K.
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Photophysics of the galvinoxyl free radical revisitedGrilj, Jakob; Zonca, Cédric; Lawson Daku, Latevi Max; Vauthey, Eric;
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Preparation and Spectroscopic Properties of Monolayer-Protected Silver NanoclustersFarrag, Mostafa; Thämer, Martin; Tschurl, Martin; Buergi, Thomas; Heiz, Ueli
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Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis setsDe Silva, Piotr; Wesolowski, Tomasz Adam;
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Racemization of a Chiral Nanoparticle Evidences the Flexibility of the Gold–Thiolate InterfaceKnoppe, Stefan; Dolamic, Igor; Buergi, Thomas;
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Rapid screening of phytosterols in orange juice by solid-phase microextraction on polyacrylate fibre derivatisation and gas chromatographic–mass spectrometricBalme, Sébastien Christian; Gulacar, Fazil;
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Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization FunctionDe Silva, Piotr; Korchowiec, Jacek; Wesolowski, Tomasz Adam;
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Separation of Enantiomers and CD Spectra of Au40(SCH2CH2Ph)24: Spectroscopic Evidence for Intrinsic ChiralityKnoppe, Stefan; Dolamic, Igor; Dass, Amala; Buergi, Thomas;
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Spurious Observation of the Marcus Inverted Region in Bimolecular Photoinduced Electron TransferRosspeintner, Arnulf; Koch, Marius; Angulo Nunez, Gonzalo Manuel; Vauthey, Eric;
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Strong non-linear effects in the chiroptical properties of the ligand-exchanged Au38 and Au40 clustersKnoppe, Stefan; Dass, Amala; Buergi, Thomas;
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Tautomerization in 2,7,12,17-Tetraphenylporphycene and 9-Amino-2,7,12,17-tetraphenylporphycene: Influence of Asymmetry on the Direction of the Transition MomentFita, Piotr; Pszona, Maria; Orzanowska, Grażyna; Sánchez-García, David; ... Waluk, Jacek
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The influence of defects formed by Ca excess and thermal post-treatments on the persistent luminescence of CaTiO_3:PrOtal, Eugenio H.; Maegli, Alexandra E.; Vogel-Schäuble, Nina; Walfort, Bernhard; ... Weidenkaff, Anke
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Thermal and Light-Induced Spin Switching Dynamics in the 2D Coordination Network of {[Zn1-xFex(bbtr)3](ClO4)2}∞ : The Role of Cooperative EffectsChakraborty, Pradip; Enachescu, Cristian; Walder, Christophe; Bronisz, Robert; Hauser, Andreas
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Ultrafast Photoinduced Dynamics at Air/Liquid and Liquid/Liquid InterfacesRichert, Sabine; Fedoseeva, Marina; Vauthey, Eric;
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Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption SpectroscopySpezia, Riccardo; Beuchat, Cesar; Vuilleumier, Rodolphe; D'Angelo, Paola; Gagliardi, Laura

Book Chapters

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Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster ResultsFradelos, Georgios; Lutz, Jesse J.; Wesolowski, Tomasz Adam; Piecuch, Piotr; Wloch, Arta

Doctoral Thesis

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Bottom-up organisation of metallic nanoparticles for metamaterials applicationsCunningham, Alastair;
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On the stereochemistry of atomically defined gold clusters: synthesis, size-selection and stereochemical characterization of thiolate-protected gold clustersKnoppe, Stefan;
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Photophysical properties of samarium (II) doped in inorganic crystals: effect of chemical environment, external pressure and temperaturePal, Prodipta;
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Transferts couplés d'électrons et de protons entre des systèmes hydroquinones/pyridines et phénols/pyridines et un métal de transition d6Herzog, William René Raymond;
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Ultrafast excited-state dynamics of new chromophoric systems developed for specific applicationsKel, Oksana;

2011

Scientific Articles

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A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR rangeFour, Mickaël; Riehl, Didier; Mongin, Olivier; Blanchard-Desce, Mireille; ... Lemercier, Gilles
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An induced fit mechanism regulates p53 DNA binding kinetics to confer sequence specificityPetty, Tom; Emamzadah, Soheila; Costantino, Lorenzo; Petkova, Irina Doynova; ... Halazonetis, Thanos
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Ba2.2Ca0.8Mg4F14, a new “solid solution stabilized” matrix for an intense blue phosphorKubel, Frank; Pantazi, M.; Hagemann, Hans-Rudolf;
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Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]Wesolowski, Tomasz Adam;
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Comment on “Exothermic Rate Restrictions in Long-Range Photoinduced Charge Separations”Angulo, Gonzalo; Rosspeintner, Arnulf; Vauthey, Eric;
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Coupling of Plasmon Resonances in Tunable Layered Arrays of Gold NanoparticlesCunningham, Alastair; Mühlig, Stefan; Rockstuhl, Carsten; Buergi, Thomas;
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Crystal growth and structure determination of the novel tetragonal compound Ce2RhGa12Nagalakshmi, R.; Kulkarni, R.; Dhar, S. K.; Thamizhavel, A.; ... Reiffers, M.
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Effect of the Addition of a Fused Donor−Acceptor Ligand on a Ru(II) Complex: Synthesis, Characterization, and Photoinduced Electron Transfer Reactions of [Ru(TTF-dppz) 2 (Aqphen)] 2+Dupont Nahum, Nathalie; Ran, Ying-Fen; Jia, Hong-Peng; Grilj, Jakob; ... Hauser, Andreas
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Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation EnergiesFradelos, Georgios; Lutz, Jesse J.; Wesolowski, Tomasz Adam; Piecuch, Piotr; Włoch, Marta
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Experimental evidence of librational vibrations determining the stability of calcium borohydrideBorgschulte, A.; Gremaud, R.; Züttel, A.; Martelli, P.; ... Ernst, M.
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Fluorescence of Radical Ions in Liquid Solution: Wurster's Blue as a Case StudyGrilj, Jakob; Laricheva, Elena N.; Olivucci, Massimo; Vauthey, Eric;
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Fluorescent monolayer protected gold nanoparticles – Preparation and structure elucidationAngelova, P.; Kuchukova, N.; Dobrikov, G.M.; Timtcheva, I.; ... Vauthey, Eric
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Ground and Excited State Double Hydrogen Transfer in Symmetric and Asymmetric Potentials: Comparison of 2,7,12,17-Tetra-n-propylporphycene with 9-Acetoxy-2,7,12,17-tetra-n-propylporphyceneFita, Piotr; Garbacz, Piotr; Nejbauer, Michał; Radzewicz, Czesław; Waluk, Jacek
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Hydrogen-Bond-Assisted Excited-State Deactivation at Liquid/Water InterfacesFita, Piotr; Fedoseeva, Marina; Vauthey, Eric;
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Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded EnvironmentsFradelos, Georgios; Wesolowski, Tomasz Adam;
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In Situ ATR-IR Study on the Photocatalytic Decomposition of Amino Acids over Au/TiO 2 and TiO 2Dolamic, Igor; Buergi, Thomas;
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Low-Spin→High-Spin Relaxation Dynamics in the Highly Diluted Spin-Crossover System [FexZn1−x(bbtr)3](ClO4)2Krivokapic, Itana; Chakraborty, Pradip; Enachescu, Cristian; Bronisz, Robert; Hauser, Andreas
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MgxMn(1−x)(BH4)2 (x=0–0.8), a cation solid solution in a bimetallic borohydrideCerny, Radovan; Penin, Nicolas; D'Anna, Vincenza; Hagemann, Hans-Rudolf; ... Růžička, Jakub
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Modified ene–yne compounds: a novel functional material with nonlinear optical propertiesLumpi, Daniel; Stöger, Berthold; Hametner, Christian; Kubel, Frank; ... Fröhlich, Johannes
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Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 caseZhou, Xiuwen; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam;
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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark StudySauri, Vicenta; Serrano-Andrés, Luis; Moughal Shahi, Abdul Rehaman; Gagliardi, Laura; ... Pierloot, Kristine
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Naphthalene- and perylenediimides with hydroquinones, catechols, boronic esters and imines in the coreFin, Andréa; Petkova, Irina Doynova; Alonso, David; Sakai, Naomi; ... Matile, Stefan
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Near-Infrared→Visible Light Upconversion in a Molecular Trinuclear d-f-d ComplexAboshyan Sorgho, Lilit; Besnard, Céline; Pattison, Phil; Kittilstved, Kevin Richard; ... Piguet, Claude
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New fundamental experimental studies on α-Mg(BH4)2 and other borohydridesHagemann, Hans-Rudolf; D'Anna, Vincenza; Rapin, Jean-Philippe; Cerny, Radovan; ... Parker, Stewart F.
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Nonradiative Deactivation of Excited Hemicyanines Studied with Submolecular Spatial Resolution by Time-Resolved Surface Second Harmonic Generation at Liquid−Liquid InterfacesGassin-Martin, Gaëlle; Villamaina, Diego; Vauthey, Eric;
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Novel sodium aluminium borohydride containing the complex anion [Al(BH4,Cl)4]−Lindemann, Inge; Ferrer, Roger Domènech; Dunsch, Lothar; Cerny, Radovan; ... Gutfleisch, Oliver
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Optical properties of a fabricated self-assembled bottom-up bulk metamaterialMühlig, S.; Rockstuhl, C.; Yannopapas, V.; Buergi, Thomas; ... Lederer, F.
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Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic SpacersLemonnier, Jean-François; Guenee, Laure; Beuchat, Cesar; Wesolowski, Tomasz Adam; ... Piguet, Claude
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Photochemical Properties of UV Filter Molecules of the Human EyeTsentalovich, Y. P.; Sherin, Petr; Kopylova, L. V.; Cherepanov, I. V.; ... Vauthey, Eric
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Photoinduced Electron Transfer Reactions: From the Elucidation of Old Problems in Bulk Solutions Towards the Exploration of InterfacesFedoseeva, Marina; Grilj, Jakob; Kel, Oksana; Koch, Marius; ... Vauthey, Eric
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Photoinduced Symmetry-Breaking Charge Separation: The Direction of the Charge TransferMarkovic, Vesna; Villamaina, Diego; Barabanov, Igor Ivanovitch; Lawson Daku, Latevi Max; Vauthey, Eric
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Polarized Raman and hyperpolarizability studies of Hydroxyethylammonium (l) tartrate monohydrate for quadratic nonlinear opticsNagalakshmi, R.; Krishnakumar, V.; Hagemann, Hans-Rudolf; Muthunatesan, S.;
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Porous and Dense Magnesium Borohydride Frameworks: Synthesis, Stability, and Reversible Absorption of Guest SpeciesFilinchuk, Yaroslav; Richter, Bo; Jensen, Torben R.; Dmitriev, Vladimir; ... Hagemann, Hans-Rudolf
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Role of the aromatic bridge on radical ions formation during reduction of diphosphaalkenesLejeune, Manuel; Grosshans, Philippe; Berclaz, Théo; Sidorenkova Cruz Gonzalez, Elena; ... Geoffroy, Michel
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Self-Assembled Plasmonic Core–Shell Clusters with an Isotropic Magnetic Dipole Response in the Visible RangeMühlig, Stefan; Cunningham, Alastair; Scheeler, Sebastian; Pacholski, Claudia; ... Lederer, Falk
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Self-consistency in frozen-density embedding theory based calculationsAquilante, Francesco; Wesolowski, Tomasz Adam;
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Self-Organizing Surface-Initiated Polymerization: Facile Access to Complex Functional SystemsSakai, Naomi; Lista, Marco; Kel, Oksana; Sakurai, Shinichiro; ... Matile, Stefan
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Shining Light at Working Interfaces and Chiral NanoparticlesBuergi, Thomas;
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Size Exclusion Chromatography for Semipreparative Scale Separation of Au 38 (SR) 24 and Au 40 (SR) 24 and Larger ClustersKnoppe, Stefan; Boudon, Julien; Dolamic, Igor; Dass, Amala; Buergi, Thomas
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Strong correlation treated via effective hamiltonians and perturbation theoryLi Manni, Giovanni; Aquilante, Francesco; Gagliardi, Laura;
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Structural and vibrational properties of Ca2FeH6 and Sr2RuH6Hagemann, Hans-Rudolf; D'Anna, Vincenza; Lawson Daku, Latevi Max; Gomes, Sandrine; ... Yvon, Klaus
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Study of the relaxation in diluted spin crossover molecular magnets in the framework of the mechano-elastic modelEnachescu, Cristian; Stoleriu, Laurentiu; Stancu, Alexandru; Hauser, Andreas;
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Supramolecular construction of vesicles based on core-substituted naphthalene diimide appended with triethyleneglycol motifsBhosale, Sheshanath V.; Jani, Chintan H.; Lalander, Cecilia H.; Langford, Steven J.; ... Vauthey, Eric
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Synthesis and structure-activity relationship of several aromatic ketone-based two-photon initiatorsLi, Zhiquan; Siklos, Marton; Pucher, Niklas; Cicha, Klaus; ... Liska, Robert
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Targeting π-Conjugated Multiple Donor-Acceptor Motifs Exemplified by Tetrathiafulvalene-Linked Quinoxalines and Tetrabenz[bc,ef,hi,uv]ovalenes: Synthesis, Spectroscopic, Electrochemical, and Theoretical CharacterizationJia, Hong-Peng; Ding, Jie; Ran, Ying-Fen; Liu, Shi-Xia; ... Decurtins, Silvio
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The generalized active space concept in multiconfigurational self-consistent field methodsMa, Dongxia; Li Manni, Giovanni; Gagliardi, Laura;
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The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like EnvironmentFradelos, Georgios; Wesolowski, Tomasz Adam;
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The kinetics features of a thermal spin transition characterized by optical microscopy on the example of [Fe(bbtr)3](ClO4)2 single crystals: Size effect and mechanical instabilityChong, Christian; Slimani, Ahmed; Varret, François; Boukheddaden, Kamel; ... Hauser, Andreas
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Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticlesStoleriu, Laurentiu; Chakraborty, Pradip; Hauser, Andreas; Stancu, Alexandru; Enachescu, Cristian
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Thermodynamics, Structure and Properties of Polynuclear Lanthanide Complexes with a Tripodal Ligand: Insight into their Self-AssemblyHamacek, Joséf; Besnard, Céline; Penhouet, Tiphaine; Morgantini, Pierre-Yves;
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Ultrafast Excited-State Dynamics of Eosin B: A Potential Probe of the Hydrogen-Bonding Properties of the EnvironmentFita, Piotr; Fedoseeva, Marina; Vauthey, Eric;
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Ultrafast excited-state dynamics of strongly coupled porphyrin/core-substituted-naphthalenediimide dyadsBanerji, Natalie Renuka; Bhosale, Sheshanath; Petkova, Irina; Langford, Steven J.; Vauthey, Eric
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Ultrafast Relaxation of the Poly(3-hexylthiophene) Emission SpectrumBanerji, Natalie Renuka; Cowan, Sarah; Vauthey, Eric; Heeger, Alan J.;
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Ultrafast spectroscopic investigation of a fullerene poly(3-hexylthiophene) dyadBanerji, Natalie Renuka; Seifter, Jason; Wang, Mingfeng; Vauthey, Eric; ... Heeger, Alan
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YMn2Hx and RMn2−yFeyH6 (R = Y, Er) studied by Raman, infrared and inelastic neutron scattering spectroscopiesPaul-Boncour, V.; Parker, S. F.; Hagemann, Hans-Rudolf; Filipek, S. M.; ... Latroche, M.

Book Chapters

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Attenuated total reflection infrared (ATR-IR) spectroscopy, modulation excitation spectroscopy (MES), and vibrational circular dichroism (VCD)Buergi, Thomas;

Doctoral Thesis

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Frozen Density Embedding Theory based computer simulations of electronic structure in condensed phaseFradelos, Georgios;
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Ultrafast excited–state dynamics of radical ions in liquid solutionGrilj, Jakob;

2010

Scientific Articles

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Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin StatesLawson Daku, Latevi Max; Hauser, Andreas;
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Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans formsLawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure;
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Al3Li4(BH4)13: A Complex Double-Cation Borohydride with a New StructureLindemann, Inge; Ferrer, Roger Domènech; Dunsch, Lothar; Filinchuk, Yaroslav; ... Gutfleisch, Oliver
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An electrochemical and photophysical study of a covalently linked inorganic-organic dyadKahnt, Axel; Heiniger, Leo-Philipp; Shi-Xia, Liu; Tu, Xiaoyan; ... Guldi, Dirk M.
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AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural StudiesCerny, Radovan; Kim, Ki Chul; Penin, Nicolas; D'Anna, Vincenza; ... Sholl, David S.
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Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studiesRiobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; ... Geoffroy, Michel
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C 3 symmetric tris(phosphonate)-1,3,5-triazine ligand: homopolymetallic complexes and its radical anionMaxim, Catalin; Matni, Adil; Geoffroy, Michel; Andruh, Marius; ... Avarvari, Narcis
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Cation Size and Anion Anisotropy in Structural Chemistry of Metal Borohydrides. The Peculiar Pressure Evolution of RbBH4Filinchuk, Yaroslav; Talyzin, Alexandr V.; Hagemann, Hans-Rudolf; Dmitriev, Vladimir; ... Sundqvist, Bertil
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Cluster evolution in spin crossover systems observed in the frame of a mechano-elastic modelEnachescu, Cristian; Nishino, M.; Miyashita, S.; Stoleriu, L.; ... Hauser, Andreas
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