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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

ab initio --- n/a --- magnetic Lennard–Jones --- superconductivity --- global optimisation --- electrical engineering --- first-principles --- semiconductors --- refractory metals --- genetic algorithm --- DFT --- crystal structure prediction --- electronic structure --- indium arsenide --- van der Waals corrections --- charged defects --- Ir-based intermetallics --- point defects --- electronic properties --- learning algorithms --- half-Heusler alloy --- molecular crystals --- chlorine --- optical properties --- ab initio calculations --- magnetic properties --- structure prediction --- thermoelectricity --- high-pressure --- density functional theory --- magnetic materials --- structural fingerprint --- crystal structure --- semihard materials --- silver --- formation energy --- Heusler alloy --- battery materials --- elastic properties --- magnetic Lennard-Jones

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Studying the origin of life is one of man’s greatest achievements over the last sixty years. The fields of interest encompassed by this quest are multiple and interdisciplinary: chemistry, physics, biology, biochemistry, mathematics, geology but also statistics, atmospheric science, meteorology, oceanography, and astrophysics. Recent scientific discoveries, such as water on Mars and the existence of super-Earths with atmospheres similar to primordial Earth, have pushed researchers to simulate prebiotic conditions in explaining the abiotic formation of molecules essential to life. This collection of articles offers an overview of recent discoveries in the field of prebiotic chemistry of biomolecules, their formation and selection, and the evolution of complex chemical systems.

minerals --- n/a --- inosine --- carbamic acid --- prebiotic chemistry --- pentopyranose nucleic acid --- catalysis --- MVC architecture pattern and biological information --- carbon dioxide-ammonia ices --- stability as a selection pressure --- ribozyme and tRNA --- translation and the genetic code --- AnyLogic software for computer simulation of translation machine --- Darwinian evolution --- prebiotic information system --- genetic code origin --- electrochemistry --- coevolution of translation machine and the genetic code --- digit multiplicity --- thermodynamic bottleneck --- abasic oligomers --- selection --- nucleotide stability --- AICAR --- tRNA-synthetase --- hypercycle --- nucleotide oligomerization --- origin of life --- thioester --- dry-wet cycles --- Chemomimesis --- population growth --- tRNA and mRNA --- diversity --- early peptides --- Molecular Darwinism --- tRNA accretion model --- replication --- aldol reaction --- hydrothermal vents --- base pairing --- numerical codons --- abiogenesis --- purine precursor --- peptide/RNA world --- information --- ab initio molecular dynamics --- RNA --- cysteine --- nucleotide and nucleoside synthesis --- thiol-rich peptides --- novel metalloproteins --- transmission --- function --- energy currency --- anharmonicity --- arabinopyranose nucleic acid --- bridge peptide and aaRS --- aminonitriles --- mechanochemistry --- prebiotic polymerization --- origins of life --- encoding --- carbon fixation --- infrared spectra --- phosphoryl transfer --- metabolism --- growth order --- layered double hydroxide (LDH) clay --- molecular clocks --- Monte Carlo --- binary patterned amino acid sequences --- network expansion simulation --- prebiotic soup --- nucleotidyltransferases --- mixed anhydride --- phosphates --- translation --- ribosome --- pentose diphosphate --- monosaccharides --- systems chemistry --- reduction --- imidazoles --- protein design