Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory
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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 ...
Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...
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, their computational description generally neglects finite temperature and environme ...
Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...
We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...
Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...
We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...
Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...