Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

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.

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 ...

Results are presented for a test of the compositeness of the heaviest charged lepton, τ, using data collected by the CMS experiment in proton-proton collisions at a center-of-mass energy of 13 TeV at the CERN LHC. The data were collected in 2016–2018 and c ...

Excessive nitrogen deposition from anthropogenic activities poses significant challenges to ecosystems and air quality.1 The atmospheric deposition of ammonium and nitrate plays a critical role in regulating ecosystem productivity and driving particulate m ...

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

Advancing quantum technologies depends on the precise control of individual quantum systems, the so-called qubits, and the exploitation of their quantum properties. Nowadays, expanding the number of qubits to be entangled is at the core of the developments ...

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Recently, single-particle cryo-electron microscopy emerged as a technique capable of determining protein structures at near-atomic resolution and resolving protein dynamics with a temporal resolution ranging from second to milliseconds. This thesis describ ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Observing the fast dynamics of nanoscale systems is crucial in order to understand and ultimately control their behavior. Characterizing these dynamic processes requires techniques with atomic spatial resolution and a temporal resolution that matches the t ...

The main strengthening mechanism for Inconel 718 (IN718), a Ni-based superalloy, is precipitation hardening by gamma ' and gamma '' particles. It is thus essential, for good alloy performance, that precipitates with the desired chemical composition have ad ...

Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...

The present article describes novel massive materials (in the solid phase) based on TEGylated phenothiazine and chitosan that possess great capability to recover mercury ions from constituent aqueous solutions. These were produced by chitosan hydrogelation ...

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...

The current energy crisis demands the development of new sustainable energy sources and devices with low environmental impact, including in the field of electrochemical cells. Mass transport limitations can reduce the overall performance of the device by l ...

This study investigates the microstructure and properties of functionally graded NiTi alloy bilayers. The NiTi layer is printed by laser powder bed fusion on a NiTiX (where X is Hf or Cu) substrate prepared by vacuum arc remelting. Specimens produced with ...

Living photovoltaics are microbial electrochemical devices that use whole cell–electrode interactions to convert solar energy to electricity. The bottleneck in these technologies is the limited electron transfer between the microbe and the electrode surfac ...

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Chattez avec Graph Search

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

Search for excited tau leptons in the ττγ final state in proton-proton collisions at = 13 TeV

Atmospheric reactive nitrogen and its dry deposition regimes under anthropogenic influence: Insights from intensive and long-term monitoring in Switzerland

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Electron-beam based nanoscale quantum controls

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Microsecond Time-Resolved Cryo-Electron Microscopy

Exciton migration in two-dimensional materials

Orbital-Resolved DFT plus U for Molecules and Solids

In Situ and Time-Resolved Transmission Electron Microscopy of Nanoscale Processes

Composition and Element Distribution Mapping of γ′ and γ" Phases of Inconel 718 by High-Resolution Scanning Transmission Electron Microscopy and X-ray Energy-Dispersive Spectrometry

Structural study of nickelate based heterostructures

Fractal Analysis of Four Xerogels Based on TEGylated Phenothiazine and Chitosan

Plasmonic effects in the neutralization of slow ions at a metallic surface

Measuring electrical properties in semiconductor devices by pixelated STEM and off-axis electron holography (or convergent beams vs. plane waves)

Electron imaging of gas diffusion electrodes for proton exchange membrane fuel cells

Evaluation of Interface and Residual Strain of NiTi Layer Deposited on NiTiX Substrate by Laser Powder Bed Fusion

Polydopamine-coated photoautotrophic bacteria for improving extracellular electron transfer in living photovoltaics