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Data-Driven Collective Variables for Enhanced Sampling
Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Co...
This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible... -
Building a consistent and reproducible database for adsorption evaluation in ...
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue... -
Building a consistent and reproducible database for adsorption evaluation in ...
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue... -
Building a consistent and reproducible database for adsorption evaluation in ...
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue... -
Charge separation and charge carrier mobility in photocatalytic metal-organic...
Metal-Organic Frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic-organic crystalline materials offer... -
Using metadynamics to build neural network potentials for reactive events: th...
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. However, modeling... -
Assessing the persistence of chalcogen bonds in solution with neural network ...
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,... -
Learning on-top: regressing the on-top pair density for real-space visualizat...
The on-top pair density [Π(r)] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space. Simplest... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
Synthesis and characterization of [7]triangulene
In this record we provide data to support our recent findings related to the fabrication of [7]triangulene. Triangulene and its π-extended homologues constitute non-Kekulé... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires... -
Anti-symmetric Compton scattering in LiNiPO4: Towards a direct probe of the m...
We present a combined theoretical and experimental investigation of the anti-symmetric Compton profile in LiNiPO4 as a possible probe for magneto-electric toroidal moments.... -
Using collective knowledge to assign oxidation states
Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed theories to predict the oxidation state based... -
Iterative unbiasing of quasi-equilibrium sampling
This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased... -
Radial spin texture of the Weyl fermions in chiral tellurium
Trigonal tellurium, a small-gap semiconductor with pronounced magneto-electric and magneto-optical responses, is among the simplest realizations of a chiral crystal. We have... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires... -
Light-induced renormalization of the Dirac quasiparticles in the nodal-line s...
In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near...