UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
The three-dimensional (3D) structures of proteins and peptides in vivo largely determine their biological functions. In vitro these native structures and their heterogeneity reflect a subtle balance between noncovalent intramolecular interactions and those ...
Dimethylaminonitrene complexes of IMesM+ (IMes = 1,3-bis(2,4,6-trimethylphenyl)- imidazol-2-ylidene; M = Cu, Ag, Au) were prepared in the gas phase and structurally characterized by high-resolution infrared spectroscopy of the cold species, ion-molecule re ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
A series of lanthanide complexes [LnClx(bpy)y(H2O)z]Cl3-x(H2O)n(EtOH)m (Ln ) Eu, Gd, Tb; x ) 1, 2; y ) 1, 2; z ) 2-4) with different numbers of 2,2′-bipyridine (bpy), chloride ions, and water molecules in the inner coordination sphere were synthesized and ...
We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...
We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...
A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based descriptio ...
We show with DFT calculations that hydroxyl formation on anatase TiO2 from dissociation of water molecules is strongly enhanced by a nanostructured state of the oxide, involving the occurrence of complexes consisting of undercoordinated 4-fold Ti-2-fold O ...
Using calculations based on density-functional theory, we explore the configurations that water molecules (2,3,4;6) assume on the surface a sodium 2:1 smectite clay with isomorphic substitutions both on octahedral and tetrahedral sheets. The hydrophilicity ...
Efforts at EPFL to obtain translationally cold neutral molecules are described. Active deceleration of polar molecules is performed by confining the molecules in moving three-dimensional electrostatic traps, and by appropriately choosing the velocity of th ...