Publications related to Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Related publications (41)

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Subsurface fluorescence time-of-flight imaging using a large-format single-photon avalanche diode sensor for tumor depth assessment

Edoardo Charbon, Claudio Bruschini, Arin Can Ülkü

Significance: Fluorescence guidance is used clinically by surgeons to visualize anatomical and/or physiological phenomena in the surgical field that are difficult or impossible to detect by the naked eye. Such phenomena include tissue perfusion or molecula ...

SPIE Society of Photo-optical Instrumentation Engineers2024

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Chemical Trend of Nonradiative Recombination in Cu(In,Ga)Se2 Alloys

Stefano Falletta

Nonradiative recombination in Cu(In,Ga)Se2 (CIGS) solar cells has long been attributed to the antisite defects MCu (M = In, Ga), but the underlying mechanism is still elusive. Using rigorous first-principles calculations, we demonstrate that the antisites ...

American Physical Society (APS)2023

Commissioning of the novel Continuous Angle Multi-energy Analysis spectrometer at the Paul Scherrer Institut

Henrik Moodysson Rønnow, Felix Groitl, Jakob Lass

We report on the commissioning results of the cold neutron multiplexing secondary spectrometer CAMEA (Continuous Angle Multi -Energy Analysis) at the Swiss Spallation Neutron Source at the Paul Scherrer Institut, Switzerland. CAMEA is optimized for efficie ...

AIP Publishing2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Unit-cell-thick zeolitic imidazolate framework films for membrane application

Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Heng-Yu Chi, Shaoxian Li, Qi Liu, Deepu Joseph Babu, Shuqing Song, Jian Hao

Zeolitic imidazolate frameworks (ZIFs) are a subset of metal-organic frameworks with more than 200 characterized crystalline and amorphous networks made of divalent transition metal centres (for example, Zn2+ and Co2+) linked by imidazolate linkers. ZIF th ...

NATURE PORTFOLIO2023

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023

Imaging and controlling coherent phonon wave packets in single graphene nanoribbons

Klaus Kern

The motion of atoms is at the heart of any chemical or structural transformation in molecules and materials. Upon activation of this motion by an external source, several (usually many) vibrational modes can be coherently coupled, thus facilitating the che ...

Nature Portfolio2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Beyond potentials: Integrated machine learning models for materials

Michele Ceriotti

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

SPRINGER HEIDELBERG2022

Whirling instability of an eccentric coated fibre

François Gallaire, Edouard Boujo, Ludovic Pierre Gustave Keiser, Shahab Eghbali

We study a gravity-driven viscous flow coating a vertical cylindrical fibre. The destabilisation of a draining liquid column into a downward moving train of beads has been linked to the conjunction of the Rayleigh-Plateau and Kapitza instabilities in the l ...

Cambridge University Press2022

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Application of Copper Thermal Spraying for Electrical Joints between Superconducting Nb3Sn Cables

Pierluigi Bruzzone, Vincenzo D'Auria

This manuscript reports on the application of copper thermal spraying in the manufacturing process of an electrical connection between Nb3Sn cables for superconducting magnets of fusion reactors. The joint is realized through diffusion bonding of the spray ...

MDPI2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Veronika Juraskova, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

A FAIR based approach to data sharing in Europe

Joan Decker

The European fusion research activities have, over recent decades, generated a vast and varied set of data. The volume and diversity of the data that need to be catalogued and annotated make the task of organising and making the data available within a bro ...

2022

Single-Photon, Time-Gated, Phasor-Based Fluorescence Lifetime Imaging through Highly Scattering Medium

Edoardo Charbon, Claudio Bruschini, Arin Can Ülkü

Fluorescence lifetime imaging (FLI) is increasingly recognized as a powerful tool for biochemical and cellular investigations, including in vivo applications. Fluorescence lifetime is an intrinsic characteristic of any fluorescent dye which, to a large ext ...

AMER CHEMICAL SOC2020