Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

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.

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Which phenomenon slows down the dynamics in supercooled liquids and turns them into glasses is a long-standing question of condensed matter. Most popular theories posit that as the temperature decreases, many events must occur in a coordinated fashion on a ...

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

We studied the influence of the Planetary Boundary Layer (PBL) on the air masses sampled at the mountaintop Hellenic Atmospheric Aerosol and Climate Change station ((HAC) 2 ) at Mount Helmos (Greece) during the Cloud-AerosoL InteractionS in the Helmos back ...

At room temperature, mechanical motion driven by the quantum backaction of light has been observed only in pioneering experiments in which an optical restoring force controls the oscillator stiffness1,2. For solid-state mechanical resonators in which oscil ...

A measurement of the Higgs boson (H) production via vector boson fusion (VBF) and its decay into a bottom quark-antiquark pair (b (b) over bar) is presented using proton-proton collision data recorded by the CMS experiment at root s = 13TeV and correspondi ...

Disorder at etched edges of graphene quantum dots (GQD) enables random all-to-all interactions between localized charges in partially filled Landau levels, providing a potential platform to realize the Sachdev-Ye-Kitaev (SYK) model. We use quantum Hall edg ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Cyanobacterial blooms occur at increasing frequency and intensity, notably in freshwater. This leads to the introduction of complex mixtures of their products, i.e., cyano-metabolites, to drinking water treatment plants. To assess the fate of cyano-metabol ...

In this paper, we consider experimental data available for graphene-based nanolubricants to evaluate their convective heat transfer performance by means of computational fluid dynamics (CFD) simulations. Single-phase models with temperature-dependent prope ...

Integrated quantum photonics leverages the on-chip generation of nonclassical states of light to realize key functionalities of quantum devices. Typically, the generation of such nonclassical states relies on whispering gallery mode resonators, such as int ...

This work introduces a new methodology to predict the fatigue life of viscoelastic materials by considering the creep effect on fatigue behavior under the concurrent effects of stress level, stress ratio, and temperature. The model established based on the ...

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

The atmospheric layer adjacent to the earth's surface is of crucial importance for weather models due to the exchange of energy between the surface and the atmosphere. This exchange is dependent on the various surface properties and influences the state of ...

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

Context. Gaia DR3 has offered the scientific community a remarkable dataset of approximately one million spectra acquired with the radial velocity spectrometer (RVS) in the calcium II triplet region, which is well suited to identify very metal-poor (VMP) s ...

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Chat with Graph Search

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Oxidation processes and me

Local vs. cooperative: Unraveling glass transition mechanisms with SEER

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

The Influence of the Planetary Boundary Layer on the Atmospheric State at an Orographic Site at the Eastern Mediterranean

Room-temperature quantum optomechanics using an ultralow noise cavity

Measurement of the Higgs boson production via vector boson fusion and its decay into bottom quarks in proton-proton collisions at √s=13 TeV

Magneto-Thermoelectric Transport in Graphene Quantum Dot with Strong Correlations

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Reactivity of Cyanobacteria Metabolites with Ozone: Multicompound Competition Kinetics

Computational fluid dynamics simulations of the heat transfer properties of graphene-based nanolubricants and application to hydrodynamic lubrication

Generation of entangled photon pairs from a silicon bichromatic photonic crystal cavity

A novel fatigue life prediction methodology based on energy dissipation in viscoelastic materials, synergistic effects of stress level, stress ratio, and temperature

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Turbulence and Heat exchange in the Near-Surface Boundary Layer over Patchy Snow

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Gaia's brightest very metal-poor (VMP) stars Metallicity catalogue of a thousand VMP stars from Gaia's radial velocity spectrometer spectra

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface