Approaching the full set of energy levels of water

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.

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

Dryland expansion causes widespread water scarcity and biodiversity loss. Although the drying influence of global warming is well established, the role of existing drylands in their own expansion is relatively unknown. In this work, by tracking the air flo ...

State-to-state molecule/surface scattering experiments prepare the incident molecules in a specific quantum state and measure the quantum state distribution of the scattered molecules. The comparison of state resolved experiments with theory can serve as s ...

The worsening of drought events with rising air temperature alters tree water relations causing severe hydraulic impairments and widespread forest mortality. Mixing tree species with contrasting hydraulic traits could reduce forest vulnerability to extreme ...

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

The earth-abundant and non-toxic material Zinc phosphide (Zn3P2) is a promising candidate for solar cell applications. However, growth of defect-free, high-quality thin films on substrates that can integrate with current technology (e.g. silicon) remains c ...

Multiphoton spectroscopy of monodeuterated water is employed to determine more than 210 new energy levels of HDO in the 25 000–35 000 cm region. These new empirical energy levels are used to fit a potential energy surface (PES) valid between 20 000 cm and ...

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or combined explicitly w ...

The probability for dissociation of molecules on metal surfaces, which often controls the rate of industrially important catalytic processes, can depend strongly on how energy is partitioned in the incident molecule. There are many example systems where th ...

We report a state-prepared, state-resolved study of rotational scattering of a diatomic molecule from a solid surface. Specifically, H-2 molecules with 80 meV kinetic energy are rotationally aligned in the j = 3 rotational state via stimulated Raman pumpin ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

The chemi-ionization of Ar, Kr, N2, H2, and D2 by Ne(3P2) and of Ar, Kr, and N2 by He(3S1) was studied by electron velocity map imaging (e-VMI) in a crossed molecular beam experiment. A curved magnetic hexapole was used to state-select the metastable speci ...

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

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 ...

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

Molecular spectroscopy is an essential experimental technique in both fundamental physical sciences and applied research. For example, electronic spectroscopy, in which light induces a change in the electronic state of a molecule, is a powerful tool for st ...

The ab initio determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine l ...

Differential cross sections for the charge transfer reaction between Ar(+)and CO have been measured using three-dimensional velocity map imaging in a crossed beam setup at the two relative collision energies 0.55 and 0.74 eV. We find dominant forward scatt ...

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

Approaching the full set of energy levels of water

Chattez avec Graph Search

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Applications of the thawed Gaussian approximation to electronic spectroscopy

Dryland self-expansion enabled by land-atmosphere feedbacks

State-to-state surface scattering of methane studied by bolometric infrared laser tagging detection

From roots to canopy: Unraveling the influence of species diversity on tree water relations under warmer and drier climates

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Towards Quantitative Terahertz Characterisation of Zinc Phosphide Thin Films for Photovoltaic Applications

A global line list for HDO between 0 and 35000 cm−1 constructed using multiphoton spectra

Electronic Excited States from Physically Constrained Machine Learning

Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation

Survival of rotational alignment in H-2 scattering from Si(100)

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Study of He/Ne+Ar, Kr, N2, H2, D2 Chemi-Ionization Reactions by Electron Velocity-Map Imaging

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

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

Studies of cold chemistry in crossed and merged neutral beams

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Learning the Exciton Properties of Azo-dyes

Charge transfer dynamics in Ar+ + CO

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective