The development of a sequential copper-catalyzed oxy-alkynylation/intramolecular [4+2] cycloaddition of allenes and arenes was investigated at first. This one-pot protocol allowed the construction of complex polycylic architectures with high efficiency fro ...
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...
The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...
There is an uncountable number of different ways of characterizing almost any given real-world stimulus. This necessitates finding stimulus features that are perceptually relevant - that is, they have distinct and independent effects on the perception and ...
Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...
We present and analyze a novel wavelet-Fourier technique for the numerical treatment of multidimensional advection–diffusion–reaction equations based on the COmpRessed SolvING (CORSING) paradigm. Combining the Petrov–Galerkin technique with the compressed ...
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...
The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...
The contact of solids with rough surfaces plays a fundamental role in physical phenomena such as friction, wear, sealing, and thermal transfer. However, its simulation is a challenging problem due to surface asperities covering a wide range of length-scale ...
