Atomic-level structures of the organic-inorganic interface by NMR crystallography

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Conductive domain walls (DWs) in ferroic materials have emerged as promising candidates for applications in nanoelectronics due to their unique properties such as high conductivity and nonvolatility. In this study, we investigate the atomic structure and c ...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular ori ...

With the advent of X-ray free-electron lasers (XFELs) time-resolved X-ray spectroscopic techniques have advanced to the femtosecond regime. These are element selective techniques which offer unique insight into the electronic and chemical environment and d ...

Most of our understanding of chemistry derives from atomic-level structures obtained with single-crystal X-ray diffraction. Metal centers in X-ray structures of small organometallic or coordination complexes are often extremely well-defined, with errors in ...

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method ...

We propose and analyze continuous measurements of atom number and atomic currents using dispersive probing in an optical cavity. For an atom-number measurement in a closed system, we relate both the detection noise and the heating rate due to measurement b ...

A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A (2)Pi to X (2)Sigma(+) visible and X (2)Sigma(+) to X (2)Sigma(+) infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic ene ...

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...

We report on the magnetic coupling between isolated Co atoms as well as small Co islands and Ni(111) mediated by an epitaxial graphene layer. X-ray magnetic circular dichroism and scanning tunneling microscopy combined with density functional theory calcul ...

Monod andBeuneu [P. Monod and F. Beuneu, Phys. Rev. B 19, 911 (1979)] established the validity of the ElliottYafet theory for elemental metals through correlating the experimental electron spin resonance linewidth with the so-called spin-orbit admixture co ...

Using a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient ...

The application of an external magnetic field can lift the spin degeneracy of electronic states through its interaction with the electronic magnetic moment. A closely-related phenomenon is the Rashba-Bychkov (RB) effect where symmetry breaking at surfaces ...

Atomic-level structures of the organic-inorganic interface by NMR crystallography

Chat with Graph Search

Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Atomic-Scale Characterization of 180° Conductive Domain Walls in PbZr0.1Ti0.9O3

Atomic-level structure determination of amorphous molecular solids by NMR

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

Ultrafast X-ray Spectroscopy of Heme Proteins

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

Picture of the wet electron: a localized transient state in liquid water

Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy

Universal noise in continuous transport measurements of interacting fermions

Synthetic spectra of BeH, BeD and BeT for emission modeling in JET plasmas

Positional Variance in NMR Crystallography

Complex Magnetic Exchange Coupling between Co Nanostructures and Ni(111) across Epitaxial Graphene

Empirical Monod-Beuneu relation of spin relaxation revisited for elemental metals

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

Spectroscopic Studies on Semiconducting Interfaces with Giant Spin Splitting