Unified theory of atom-centered representations and message-passing machine-learning schemes

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Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

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 ...

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

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 ...

Primordial features, in particular oscillatory signals, imprinted in the primordial power spectrum of density perturbations represent a clear window of opportunity for detecting new physics at high-energy scales. Future spectroscopic and photometric measur ...

Central aortic diastolic pressure decay time constant ( ) is according to the two-element Windkessel model equal to the product of total peripheral resistance (R) times total arterial compliance (C ). As such, it is related to arterial stiffness, which has ...

Point clouds are effective data structures for the rep- resentation of three-dimensional media and hence adopted in a wide range of practical applications. In many cases, the portrayed data is expected to be visualized by humans. After acquisition, point c ...

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Fluid antenna systems (FAS) are an emerging technology that promises a significant diversity gain even in the smallest spaces. It consists of a freely moving antenna in a small linear space to pick up the strongest received signal. Previous works in the li ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

In this paper, we set the mathematical foundations of the Dynamical Low-Rank Approximation (DLRA) method for stochastic differential equations (SDEs). DLRA aims at approximating the solution as a linear combination of a small number of basis vectors with r ...

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

Unified theory of atom-centered representations and message-passing machine-learning schemes

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Efficient and insightful descriptors for representing molecular and material space

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

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

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

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

Euclid: The search for primordial features

Novel theory and potential applications of central diastolic pressure decay time constant

Towards a multiscale point cloud structural similarity metric

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

A New Analytical Approximation of the Fluid Antenna System Channel

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Many-body physics with strongly interacting fermions coupled to light

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

A data-driven interpretation of the stability of organic molecular crystals

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Dynamical Low-Rank Approximation for Stochastic Differential Equations

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor