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Modeling the Ga/As binary system across temperatures and compositions from fi...
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid... -
Electronic structure of water from Koopmans-compliant functionals
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Improving collective variables: The case of crystallization
Several enhanced sampling methods, such as umbrella sampling or metadynamics, rely on the identification of an appropriate set of collective variables. Recently two methods have... -
Learning the electronic density of states in condensed matter
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... -
Hidden bulk and surface effects in the spin polarization of the nodal-line se...
In the present record we provide the data obtained in ARPES experiments and input/output files of Quantum ESPRESSO calculations used in the publication entitled as this record.... -
Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe2 measu...
This record contains the results of the first experimental investigation of the change in the electron dynamics across the topological phase transition from the type-II Weyl... -
Isobaric-Isothermal Monte Carlo Simulations of Bulk Liquid Water from MP2 and...
Methods based on the second order Møller–Plesset perturbation theory (MP2) and the Random Phase Approximation (RPA) have emerged as practicable and reliable approaches to... -
Generating carbon schwarzites via zeolite-templating
Zeolite-templated carbons (ZTCs) comprise a relatively recent material class synthesized via the chemical vapor deposition of a carbon-containing precursor on a zeolite... -
Electronic structure of water from Koopmans-compliant functionals
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The... -
Neural networks-based variationally enhanced sampling
Sampling complex free-energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a... -
Dynamics of van der Waals charge qubit in two-dimensional bilayer materials: ...
A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as a building block of future quantum computers. Its... -
Temperature Dependence of Homogeneous Nucleation in Ice
Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but... -
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage...
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Applicability of tail-corrections in the molecular simulations of porous mate...
Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the... -
Metal-organic frameworks as kinetic modulators for branched selectivity in hy...
Finding heterogeneous catalysts that are superior to homogeneous ones for selective organic transformation is a major challenge in catalysis. Here we show how micropores in... -
Correlation between electronic and structural orders in 1T-TiSe2
The correlation between electronic and crystal structures of 1T -TiSe2 in the charge-density wave (CDW) state is studied by x-ray diffraction in order to clarify basic... -
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
Trajectories and spin densities for the bulk hydrated electron at the MP2 level of theory. The data represent the first ab initio molecular dynamics study of the hydrated... -
Capturing chemical intuition in synthesis of metal-organic frameworks
We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal organic framework. We define...