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Glassy dynamics and crystalline local order in two-dimensional amorphous silica
We reassess the modeling of amorphous silica bilayers as a two-dimensional classical system whose particles interact with an effective pairwise potential. We show that it is... -
Adaptive pruning for increased robustness and reduced computational overhead ...
<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the... -
Predicting the structure and swelling of microgels with different crosslinker...
<p>Microgels made of poly(<span>N</span>-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems... -
Numerical investigation of realistic core-shell microgels: insights on two- a...
<p>Core-shell (CS) microgels–comprising a solid core chemically linked to a crosslinked polymer shell–are an important class of stimuli-responsive colloids... -
Fine-tuning catalysts: The role of support nanomorphology in shaping Cu/CeO2 ...
<p><span lang="EN-GB">Understanding how oxide nanomorphology directs metal–support interactions is key to designing selective, low-cost catalysts. The... -
Strongly correlated physics in organic open-shell quantum systems
<p>Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore... -
Deep learning of surface elastic chemical potential in strained films: from s...
We develop a convolutional neural network (NN) approach able to predict the elastic contribution to chemical potential μₑ at the surface of a 2D strained film given its profile... -
Deep learning of surface elastic chemical potential in strained films: from s...
We develop a convolutional neural network (NN) approach able to predict the elastic contribution to chemical potential μₑ at the surface of a 2D strained film given its profile... -
Controlled magnetic bistability of a helical non-Kekulé hydrocarbon on a Au(1...
Recent advances in the synthesis of graphene fragments that possess unpaired π-electrons and display high-spin ground states have unlocked possibilities to explore exotic... -
Two-dimensional diboron trioxide crystal composed by boroxol groups
<p>Diboron trioxide (B2O3) represents an unusual case among polymorphic oxides, for its vitrified state features superstructural units – planar boroxol... -
Replication Data for: Photocorrosion of n- and p-Type Semiconducting Oxide Co...
Titanium with 10s of nm thick n-type anatase oxide films and copper with p-type cuprite oxide films have been prepared, and the photoelectrochemical contributions to the... -
Polyoxometalates as Nano-electrocatalyst in Redox-based Memristor
This dataset has no description
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Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud three-dimensional database (MC3D) of... -
Bond-network entropy governs heat transport in coordination-disordered solids
Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to... -
Exploring the design space of machine-learning models for quantum chemistry w...
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities,... -
Magnons in chromium trihalides calculated with the ab initio Bethe-Salpeter e...
<p>In this paper, we present and benchmark our first-principles calculations of magnon dispersions and wave functions in monolayer Cr trihalides using the finite-momentum... -
Magnons in chromium trihalides calculated with the ab initio Bethe-Salpeter e...
<p>In this paper, we present and benchmark our first-principles calculations of magnon dispersions and wave functions in monolayer Cr trihalides using the finite-momentum... -
Impact of electronic correlations on the superconductivity of high-pressure CeH9
<p>Rare-earth superhydrides have attracted considerable attention because of their high critical superconducting temperature under extreme pressures. They are known to... -
Proximity-driven magnetic coupling between an open-shell nanographene and a r...
<p>Open-shell nanographenes have attracted significant attention due to their structurally tunable spin ground state. While most characterization has been conducted on... -
Enhancing chemoselectivity of on-surface reactions on reconstructed Au(110): ...
<p>Polyacene analogues, consisting of short acene segments separated by nonbenzenoid rings, offer intriguing electronic properties and magnetic interactions....
