Publications related to Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Related publications (10)

Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization

The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the sample-based quantum d ...

IOP Publishing Ltd2025

D-A-D- and A-A-D-Type Cyanopyridone Derivatives as a New Class of Hole-Transporting Materials for Perovskite Solar Cells

Mohammad Khaja Nazeeruddin

The present study focused on the development and characterization of four new low-cost hole-transporting materials (HTMs), ZZ01, DJ01, PR01, and PM01, designed based on the concepts of donor-acceptor-donor (D-A-D) or acceptor-acceptor-donor (A-A-D) for app ...

2024

Drastic influence of substituent position on orientation of 2D layers enables efficient and stable 3D/2D perovskite solar cells

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Andreas Züttel, Hiroyuki Kanda, Liping Zhong, Xiaoxin Gao, Ümmügülsüm Günes

The lack of long-term stability and reproducibility of perovskite solar cells (PSCs) is the main roadblock preventing their successful commercialization. 3D/2D PSCs are one of the most prominent ways to address these issues. Various salts that are mostly b ...

CELL PRESS2023

Phonon Self-Energy Corrections: To Screen, or Not to Screen

Nicola Marzari, Samuel Poncé

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

American Physical Society2023

Persistence of Structural Distortion and Bulk Band Rashba Splitting in SnTe above Its Ferroelectric Critical Temperature

Jan Hugo Dil

The ferroelectric semiconductor alpha-SnTe has been regarded as a topological crystalline insulator, and the dispersion of its surface states has been intensively measured with angle-resolved photoemission spectroscopy (ARPES) over the past decade. However ...

2023

Influence of Dimensionality on the Charge Density Wave Phase of 2H-TaSe2

Helmuth Berger

Metallic transition metal dichalcogenides like tantalum diselenide (TaSe2) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is used to catalog influen ...

WILEY-V C H VERLAG GMBH2022

Push-Pull Effect of Terpyridine Substituted by Triphenylamine Motive-Impact of Viscosity, Polarity and Protonation on Molecular Optical Properties

Etienne Christophe Socie, Oliviero Cannelli

The introduction of an electron-donating triphenylamine motive into a 2,2',6',2''-terpyridine (terpy) moiety, a cornerstone molecular unit in coordination chemistry, opens new ways for a rational design of photophysical properties of organic and inorganic ...

MDPI2022

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

Laura Piveteau, Claudia Esther Avalos

The body-centered cubic (bcc) polymorph of NaCB11H12 has been stabilized at room temperature by highenergy mechanical milling. Temperature-dependent electrochemical impedance spectroscopy shows an optimum at 45-min milling time, leading to an rt conductivi ...

AMER CHEMICAL SOC2021

Two-Dimensional Transition Metal Carbides and Nitrides (MXenes): Synthesis, Properties, and Electrochemical Energy Storage Applications

Frank Nüesch, Jakob Heier, Sina Abdolhosseinzadeh

A family of 2D transition metal carbides and nitrides known as MXenes has received increasing attention since the discovery of Ti3C2 in 2011. To date, about 30 different MXenes with well-defined structures and properties have been synthesized, and many mor ...

2020

Subangstrom Edge Relaxations Probed by Electron Microscopy in Hexagonal Boron Nitride

Oleg Yazyev

Theoretical research on the two-dimensional crystal structure of hexagonal boron nitride (h-BN) has suggested that the physical properties of h-BN can be tailored for a wealth of applications by controlling the atomic structure of the membrane edges. Unexp ...

Amer Physical Soc2012