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Koopmans spectral functionals: an open-source periodic-boundary implementation
Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is... -
In situ inorganic conductive network enables superior high-voltage operation ...
High nickel content in LiNixCoyMnzO2 (NCM, x ≥ 0.8, x + y + z = 1) layered cathode material allows high energy density in lithium-ion batteries (LIBs). However, Ni-rich NCM... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
Interaction of water with nitrogen-doped graphene
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals... -
Variational dynamics as a ground-state problem on a quantum computer
We propose a variational algorithm to study the real time dynamics of quantum systems as a ground-state problem on quantum devices. The method is based on the original proposal... -
First principles correction scheme for linear-response time-dependent density...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Intermediate polaronic charge transport in organic crystals from a many-body ...
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Machine learning of superconducting critical temperature from Eliashberg theory
The Eliashberg theory of superconductivity accounts for the fundamental physics of conventional electron-phonon superconductors, including the retardation of the interaction and... -
Switching p-type to high-performance n-type organic electrochemical transisto...
High-performance n-type organic electrochemical transistors (OECTs) are essential for logic circuits and sensors. However, the performances of n-type OECTs lag far behind that... -
Molecular vibration explorer: an online database and toolbox for surface-enha...
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling... -
Band alignment at the CaF2/Si(111) interface through advanced electronic stru...
We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as... -
Evolving wave networks for stealthy hyperuniform shielding and preferential a...
The design of stealthy hyperuniform (SHU) materials has been a critical topic in realizing bandgap materials without crystalline order. Most previous approaches to constructing... -
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... -
Local polarization in oxygen-deficient LaMnO3 induced by charge localization ...
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show... -
Predicting Product Distribution of Propene Dimerization in Nanoporous Materia...
Project abstract: In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which... -
Data-powered augmented volcano plots for homogeneous catalysis
Transitioning from small-scale to big-data studies has the potential to reveal new layers of intricacy that better facilitate and rationalize catalytic behavior. Given the... -
Band gap engineering in blended organic semiconductor films based on dielectr...
Blending organic molecules to tune their energy levels is currently investigated as an approach to engineer the bulk and interfacial optoelectronic properties of organic... -
Multi-scale approach for the prediction of atomic scale properties
Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as...