Related papers: On the universality of spectroscopic constants of …
Neural networks are being used to make new types of empirical chemical models as inexpensive as force fields, but with accuracy close to the ab-initio methods used to build them. Besides modeling potential energy surfaces, neural-nets can…
The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
A general theory of preparational uncertainty relations for a quantum particle in one spatial dimension is developed. We derive conditions which determine whether a given smooth function of the particle's variances and its covariance is…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more…
Using positional data from video-microscopy and applying the equipartition theorem for harmonic Hamiltonians, we determine the wave-vector-dependent normal mode spring constants of a two-dimensional colloidal model crystal and compare the…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
The energy-level structure of a quantum system plays a fundamental role in determining its behavior and manifests itself in a discrete absorption and emission spectrum. Conventionally, spectra are probed via frequency spectroscopy whereby…
We discuss the fundamemtal constants in the Standard Model of particle physics, in particular possible changes of these constants on the cosmological time scale. The Grand Unification of the observed strong, electromagnetic and weak…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
The laws of physics have a set of fundamental constants, and it is generally admitted that only dimensionless combinations of constants have physical significance. These combinations include the electromagnetic and gravitational fine…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
We develop an analytical approach to the spectral form factor and out-of-time ordered correlators in zero-dimensional Brownian models of quantum chaos. The approach expresses these spectral correlations as part of a closed hierarchy of…
Investigations of molecular bonds between single molecules and molecular complexes by the dynamic force spectroscopy are subject to large fluctuations at nanoscale and possible other aspecific binding, which mask the experimental output.…
We calculate the particle spectrum of the SSM which follows from the assumption that the commonly assumed universal form of the soft supersymmetry --breaking terms is invariant under renormalisation. It is argued that this ``strong''…
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
We continue our study of the quantum optics of a single photon interacting with a system of two level atoms. In this work we investigate the case of a periodic arrangement of atoms. We provide a general structure theorem characterizing the…