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

Publications associées (21)

Benzothiazole-based arylamines as hole transporting materials for perovskite solar cells

The performance of perovskite solar cells (PSCs) is partially dependent on the properties of the hole transporting material (HTM) used. Here, we present the synthesis and study of novel benzothiazole-based arylamine HTMs. The compounds are thermally stable ...

Royal Society of Chemistry2025

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

Stefano Barison

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

Single junction CsPbBr3 solar cell coupled with electrolyzer for solar water splitting

Jin Hyung Kim, Michael Graetzel, Shaik Mohammed Zakeeruddin, Jaeki Jeong

Artificial photosynthesis system to realize Solar overall water splitting has been regarded as sustainable and renewable solution for energy and environmental issues. While artificial photosynthesis system (efficiency of 12.4%) greatly exceeds efficiency o ...

2025

Cation interdiffusion control for 2D/3D heterostructure formation and stabilization in inorganic perovskite solar modules

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Yong Ding, Xianfu Zhang

Inorganic perovskite solar cells could benefit from surface passivation using 2D/3D perovskite heterostructures. However, conventional spacer cations fail to exchange with the tightly bonded Cs cation in the inorganic perovskite to form 2D layers atop; or, ...

2025

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

Enhancing sensitivity in fluorescence measurements across an ultra-wide concentration range through optimizing combined-segments strategy

Daniel Anthony Jacobs

Fluorescence measurement technology is crucial in analytical instrumentation. However, when applied in fields such as environmental science and medical research for quantification purposes, it requires prior estimation of sample concentration and sample di ...

Elsevier2025

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

Optical multiscale model for quantification of photon recycling including incoherent light scattering

Simon Jérôme Zeder

A comprehensive multiscale modeling framework for photon recycling in textured solar cells and LEDs is introduced, treating light absorption and emission on an equal footing under consideration of the full internal mode spectrum in the device. The framewor ...

2024

The Role of Oxygen Exposure on the Performance of All-Vapor-Processed Perovskite Solar Cells With CuPC Hole Transport Layers

Austin George Kuba

Methylammonium lead iodide (MAPbI(3)) perovskite solar cells were made using an all-vapor process, including two-step close space vapor transport-processed MAPbI(3) absorber and evaporated copper phthalocyanine (CuPC) hole transport layer (HTL). N-i-p sola ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2024

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

Amplitude analysis of the radiative decay Bs0→ K+K−γ

Olivier Schneider, Aurelio Bay, Guido Haefeli, Tatsuya Nakada, Frédéric Blanc, Lesya Shchutska, Elena Graverini, Sebastian Schulte, Donal Patrick Hill, Marie Theres Christin Bachmayer, Serhii Cholak, Ettore Zaffaroni, Surapat Ek-In, Aravindhan Venkateswaran, Luis Miguel Garcia Martin, Vitalii Lisovskyi, Elisabeth Maria Niel, Federico Ronchetti, Radoslav Marchevski, Anni Matilda Kauniskangas, Dimitrios Kaminaris, Raphaël van Laak, Pierre Paul Louis Mayencourt, Brianna Leililani Thielen, Gianluca Zunica, Abdul-Kerim Guseinov, Esteban Curras Rivera, Yifei Song

A search for radiative decay of Bs0 mesons to orbitally excited K+K− states is performed using proton proton collisions recorded by the LHCb experiment, corresponding to an integrated luminosity of 9 fb−1. The dikaon spectrum in the mass range mKK < 2400 M ...

Springer Nature2024

MOSAIC at the ELT: a unique instrument for the largest ground-based telescope

Mohamed Bouri, Diane Chapuis

MOSAIC is the Multi-Object Spectrograph (MOS) for the 39m Extremely Large Telescope (ELT) of the European Southern Observatory (ESO), with unique capabilities in terms of multiplex, wavelength coverage and spectral resolution.It is a versatile multi-object ...

SPIE2024

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

Unfolding a death signal to treat rheumatoid arthritis

Maartje Martina Cornelia Bastings

A pH-activatable DNA origami nanostructure with geometrically patterned CD95 ligands reverses symptoms in a mouse model of rheumatoid arthritis without apparent side effects. ...

NATURE PORTFOLIO2024

Streamlined synthetic assembly of α-chiral CAAC ligands and catalytic performance of their copper and ruthenium complexes

Nicolai Cramer, Adrien Jules Louis Madron Du Vigné

The unique electronic and steric parameters of chiral cyclic alkyl amino carbene (CAAC) ligands render them appealing steering ligands for enantioselective transition-metal catalyzed transformations. Due to the lack of efficient synthetic strategies to acc ...

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

Toward in silico Catalyst Optimization

Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Rubén Laplaza Solanas

In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molas ...

SWISS CHEMICAL SOC2023

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

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