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Finite-temperature materials modeling from the quantum nuclei to the hot elec...
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale that are complementary to the macroscopic observables that can be... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
Global free-energy landscapes as a smoothly joined collection of local maps
This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling... -
Elucidating the structure-dependent selectivity towards methane and ethanol o...
Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this... -
Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3
The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field.... -
A data-driven perspective on the colours of metal-organic frameworks
Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is used to... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2
We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and... -
Donor-acceptor-donor “hot exciton” triads for high reverse intersystem crossi...
Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high Reversed InterSystem Crossing (hRISC)... -
Vanadium is an optimal element for strengthening in both fcc and bcc high-ent...
The element Vanadium (V) appears unique among alloying elements for providing high strengthening in both the fcc Co-Cr-Fe-Mn-Ni-V and bcc Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr high-entropy... -
Efficient Kr/Xe separation from triangular g-C3N4 nanopores: density-function...
Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 × 10^14... -
Yield strength and misfit volumes of NiCoCr and implications for short-range-...
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which... -
Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe
Weyl semimetals in three-dimensional crystals provide the paradigm example of topologically protected band nodes. It is usually taken for granted that a pair of colliding Weyl... -
Prediction of yield strength in refractory body-centered-cubic High Entropy A...
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory... -
Learning on-top: regressing the on-top pair density for real-space visualizat...
The on-top pair density [Π(r)] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space. Simplest... -
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perov...
Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl,... -
Transport signatures of temperature-induced chemical potential shift and Lifs...
Temperature-induced Lifshitz transitions have been identified in several materials. Their chemical potential shows a substantial shift with changing temperature. The common... -
Unified picture of lattice instabilities in metallic transition metal dichalc...
Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when... -
Accurate optical spectra through time-dependent density functional theory bas...
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to... -
Using collective knowledge to assign oxidation states
Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed theories to predict the oxidation state based...