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

Related publications (18)

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

Excitonic devices based on van der Waals heterostructures

Edoardo Lopriore

The unique physical properties of two-dimensional materials have attracted substantial research efforts in the last twenty years. The possibility of stacking layered materials in freely-configurable stacks, called van der Waals heterostructures, has enable ...

EPFL2025

Molecular characterization of an adhesion GPCR signal transduction using Graph-neural networks

Matthieu François Marfoglia

Key cellular functions depend on the transduction of extracellular mechanical signals by specialized membrane receptors, including adhesion G-protein coupled receptors (aGPCRs). While recent structural studies support aGPCR activation through shedding of t ...

EPFL2025

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

Selective excitation of vibrations in a single molecule

Klaus Kern

The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of vibrational fin ...

Nature Portfolio2024

Operando insights into correlating CO coverage and Cu-Au alloying with the selectivity of Au NP-decorated Cu2O nanocubes during the electrocatalytic CO2 reduction

Duncan Thomas Lindsay Alexander, Daniele Casari

Electrochemical reduction of CO2 (CO2RR) is an attractive technology to reintegrate the anthropogenic CO2 back into the carbon cycle driven by a suitable catalyst. This study employs highly efficient multi-carbon (C2+) producing Cu2O nanocubes (NCs) decora ...

ROYAL SOC CHEMISTRY2024

Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals

Giorgio Palermo, Alfredo Pasquarello, Stefano Falletta

We investigate the migration properties of hole polarons in rutile and anatase TiO2 using Hubbard U semilocal and hybrid functionals with parameters set to enforce the piecewise linearity condition. The polarons in anatase and in rutile are found to be sta ...

2024

Role of the coupling of the electronic transitions on the order of the metal-to-insulator phase transition in nickelates

Duncan Thomas Lindsay Alexander

Rare-earth nickelates (chemical formula RNiO3, R being a rare-earth cation) display a temperature-dependent metal-to-insulator transition (MIT) together with a breathing distortion of the NiO6 octahedra units at a temperature ranging from 0 to 600 K depend ...

2024

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

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

Nicola Marzari, Iurii Timrov, Michele Kotiuga

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

2023

Elucidating the Mechanism of Fe Incorporation in In Situ Synthesized Co-Fe Oxygen-Evolving Nanocatalysts

Andreas Züttel, Vasiliki Tileli, Liping Zhong, Tzu-Hsien Shen, Thi Ha My Pham, Youngdon Ko

Ni- and Co-based catalysts with added Fe demonstrate promising activity in the oxygen evolution reaction (OER) during alkaline water electrolysis, with the presence of Fe in a certain quantity being crucial for their enhanced performance. The mode of incor ...

Amer Chemical Soc2023

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

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

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

Engineering Absorption for Foil Applications

Sebastian Mader

Light matter interactions such as extinction, reflection, and transmission can be described by classical optics. Dur-ing the past decades, research focused on a novel resonant extinction type called plasmonics that allows for en-hancement of both types of ...

EPFL2022

Edge-Contact MoS2 Transistors Fabricated Using Thermal Scanning Probe Lithography

Jürgen Brugger, Giovanni Boero, Xia Liu, Ana Conde Rubio

The science and engineering of two-dimensional materials (2DMs), in particular, of 2D semiconductors, is advancing at a thriving pace. It is well known that these delicate few-atoms thick materials can be damaged during the processing toward their integrat ...

2022

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

Ursula Röthlisberger

We present an interface of the wavefunction-based quantum chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantum mechanical (QM) part is achieved by analytic evaluation of one-electron integrals in CFOUR, ...

AMER CHEMICAL SOC2022

Multi-Length Scale Structure of 2D/3D Dion-Jacobson Hybrid Perovskites Based on an Aromatic Diammonium Spacer

Michael Graetzel, David Lyndon Emsley, Dominik Józef Kubicki, Thomas La Grange, Jovana Milic, Aditya Mishra, Amita Ummadisingu, Algirdas Ducinskas

Dion-Jacobson (DJ) iodoplumbates based on 1,4-phenylenedimethanammonium (PDMA) have recently emerged as promising light absorbers for perovskite solar cells. While PDMA is one of the simplest aromatic spacers potentially capable of forming a DJ structure b ...

2021