To bend or not to bend, the dilemma of multiple bonds

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Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

Over the past twenty years, photochemical transformations have gained in importance in organic chemistry. Indeed, the development of photocatalysts has allowed the use of visible light as an energy source for chemical transformations. More specifically, ph ...

We report the nonreciprocal excitation of propagating forward volume exchange spin waves in yttrium iron garnet (YIG) thin film with perpendicular anisotropy by bringing the in-plane magnetization of Co20Fe60B20 (CoFeB) nanowires to resonance. All-electric ...

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

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 ...

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecules. Overall both ...

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

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 phase and a polar semiconducting solid. As a consequence, it is very hard to ach ...

Spatiotemporally chaotic dynamics of transitional plane Couette flow may give rise to regular turbulent-laminar stripe patterns with a large-scale pattern wavelength and an oblique orientation relative to the laminar flow direction. A recent dynamical syst ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

Organic radicals are highly active species that can undergo various transformations. Electrochemistry and photochemistry are efficient methods for the generation of these species of high energy, through single electron transfer processes under mild conditi ...

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

To bend or not to bend, the dilemma of multiple bonds

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koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Photochemical Alkynylations with Hypervalent Iodine Reagents

Reconfigurable nonreciprocal excitation of propagating exchange spin waves in perpendicularly magnetized yttrium iron garnet thin films

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Helical electronic transitions of spiroconjugated molecules

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Modeling the Ga/As binary system across temperatures and compositions from first principles

Periodic orbits exhibit oblique stripe patterns in plane Couette flow

Spectral properties of extended systems from Koopmans-compliant functionals

Copper-catalyzed transformations of carboradicals generated by electrochemical and photochemical methods: oxidative amination and polyfluoroarylation

Many-Body Self-Interaction and Polarons