The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

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.

This has led to a proliferation of alternative ways to convert an atomic structure into an input for a machine-learning model. We introduce an abstract definition of chemical environments that is based on a smoothed atomic density, using a bra-ket notation ...

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 molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...

The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macrosco ...

Whereas electron-phonon scattering relaxes the electron's momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platfor ...

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...

The complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum m ...

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...

This book provides evidence-informed and practical advice on how to design, teach, and facilitate hands-on, experiential learning in practical higher education settings. With rich case studies and carefully considered analysis tasks, all underpinned by res ...

The phenomenology of resonant scattering has been known since the earliest experiments upon scattering of atomic beams from surfaces and is a means of obtaining experimental information about the fundamentals of weak adsorption systems in the van der Waals ...

The atomic level understanding and control of the electron transport has important advantages for many applications, such as molecular electronics, solar cells and sensors. The target of my Ph.D. work is to investigate electronic and chemical properties of ...

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Chat with Graph Search

Atom-density representations for machine learning

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

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Physics-enhanced machine learning with symmetry-adapted and long-range representations

Equation of State of Fluid Methane from First Principles with Machine Learning Potentials

Evidence of a coupled electron-phonon liquid in NbGe2

Ab initio thermodynamics of liquid and solid water

Bias free multiobjective active learning for materials design and discovery

Variational Monte Carlo Calculations of A

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Facilitating Experiential Learning in Higher Education Teaching and Supervising in Labs, Fieldwork, Studios, and Projects

Atom-surface van der Waals potentials of topological insulators and semimetals from scattering measurements

Gate-tunable Scanning Tunneling Microscope as a tool for performing single-molecule chemistry