Publications related to Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air-Water Interface

Related publications (38)

Homochiral versus Racemic 2D Covalent Organic Frameworks

The synthesis of homochiral two-dimensional covalent organic frameworks (2D COFs) from chiral π-conjugated building blocks is challenging, as chiral units often lead to misaligned stacking interactions. In this work, we introduce helical chirality into 2D ...

American Chemical Society (ACS)2025

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Michele Ceriotti, David Lyndon Emsley, Matthias Linus Kellner, Florian Mathieu Pascal Viscosi, Yuxuan Zhang, Jacob Brian Holmes, Ruben Rodriguez Madrid

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

AMER CHEMICAL SOC2025

Optical Spatial Dispersion Via Wannier Interpolation

Stepan Tsirkin

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

AMER PHYSICAL SOC2025

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Kjeld Adrianus Antonius Gerardus Beeks

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

AMER PHYSICAL SOC2025

Polycondensation as a Universal Method for Preparing High-density Single-atom Catalyst Libraries

Mounir Driss Mensi, Paul Joseph Dyson, Daniel Ortiz Trujillo, Pascal Miéville, Miyeon Chang, Xinbang Wu, Lindsey Eirika Kaelene Frederiksen, Xunhui Wang, Niccolò Martinolli, Laura Piveteau, Ariana Serban, Jaques-Christopher Schmidt, Timo Markus Oskar Felder, David Fernando Reyes Vasquez, Stefano Di Leone

Single-atom catalysts (SACs) present a promising subclass of classic heterogeneous catalysts by maximizing metal dispersion and enhancing efficiency. Although high-density SACs (HD-SACs) are reported, their synthesis is typically constrained to specific me ...

WILEY-V C H VERLAG GMBH2025

Metal Doping of Strongly Confined Halide Perovskite Nanocrystals under Ambient Conditions

Aurélien Bornet, Emad Oveisi, Pascal Alexander Schouwink, Sascha Feldmann, Tejas Deshpande, Zachary Andrew Vanorman

Halide perovskite nanocrystals are promising materials for optoelectronic applications. Metal doping provides an avenue to boost their performance further, e.g., by enhancing light emission, or to provide additional functionalities, such as nanoscale magne ...

American Chemical Society (ACS)2025

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Christian Wäckerlin

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Wiley-VCH Verlag GmbH2024

Mobility Gaps of Hydrogenated Amorphous Silicon Related to Hydrogen Concentration and Its Influence on Electrical Performance

Sylvain Dunand, Nicolas Würsch, Jonathan Emanuel Thomet

This paper presents a comprehensive study of hydrogenated amorphous silicon (a-Si)-based detectors, utilizing electrical characterization, Raman spectroscopy, photoemission, and inverse photoemission techniques. The unique properties of a-Si have sparked i ...

2024

Functionalized Å-scale Pores in Graphene for Carbon Capture

Kuang-Jung Hsu

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

EPFL2024

Wetting Dynamics Beneath an Impacting Droplet

Ramin Kaviani

Many natural and industrial processes involve fluid flow at a three phase interface between liquid, solid and gas. When the liquid is forced to move rapidly over the solid surface, the physical mechanisms governing contact line motions are multi-phase and ...

EPFL2023

In situ construction of graphdiyne based heterojunctions by a deprotection-free approach for photocatalytic hydrogen generation

Cong Wang, Jian Li

Graphdiyne (GDY) with a direct bandgap, high charge carrier mobility, and ordered pore structure, is considered an excellent matrix for the construction of heterojunction photocatalysts. However, the traditional fabrication methods for GDY-based heterojunc ...

Royal Society of Chemistry2023

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Crystal, defect, and morphology engineering of porous two-dimensional materials for ionic separation

Heng-Yu Chi

Ordered two-dimensional (2D) materials hosting Å-scale pores are highly promising for enabling challenging separation, thanks to well-defined pore geometry resulting in tight confinement of ions when hosted inside the pore. In addition, the 2D nature of th ...

EPFL2024

Atomic-scale Characterization of Strain and Gate effects on Two-dimensional Materials by Scanning Tunneling Microscopy

Jz -Yuan Juo

Strain is an inevitable phenomenon in two-dimensional (2D) material, regardless of whether the film is suspended or supported. Moreover, strain is known to alter the physical and chemical properties, such as the band gap, charge carrier effective masses, d ...

EPFL2023

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Claudia Cancellieri, Pandula Manura Liyanage

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Elsevier2024

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Beatriz Bueno Mouriño

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

Towards Quantitative Terahertz Characterisation of Zinc Phosphide Thin Films for Photovoltaic Applications

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Jean-Baptiste Leran, Léa Buswell, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska

The earth-abundant and non-toxic material Zinc phosphide (Zn3P2) is a promising candidate for solar cell applications. However, growth of defect-free, high-quality thin films on substrates that can integrate with current technology (e.g. silicon) remains c ...

IEEE Computer Society2024

How Acid Washing Nickel Foam Substrates Improves the Efficiency of the Alkaline Hydrogen Evolution Reaction

Jan Van Herle, Suhas Nuggehalli Sampathkumar

Nickel foam substrates are frequently utilised as porous 3D substrates for renewable energy applications. The preparation of these substrates usually includes an acid-washing step, but the degree to which this step affects the final electrochemical perform ...

MDPI2023

Sub-kHz-Linewidth External-Cavity Laser (ECL) With Si3N4 Resonator Used as a Tunable Pump for a Kerr Frequency Comb

Tobias Kippenberg, Junqiu Liu

Combining optical gain in direct-bandgap III-V materials with tunable optical feedback offered by advanced photonic integrated circuits is key to chip-scale external-cavity lasers (ECL), offering wideband tunability along with low optical linewidths. Exter ...

IEEE Institute of Electrical and Electronics Engineers2023

Secure Interface Design Leveraging Hardware/Software Support

Atri Bhattacharyya

Computer systems rely heavily on abstraction to manage the exponential growth of complexity across hardware and software. Due to practical considerations of compatibility between components of these complex systems across generations, developers have favou ...

EPFL2024