Publications related to Molecular engineering

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

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Federico De Biasi, Paolo Costa

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Wiley-VCH Verlag2024

Balancing the Nanoscale Organization in Multivalent Materials for Functional Inhibition of the Programmed Death-1 Immune Checkpoint

Kaltrina Paloja, Maartje Martina Cornelia Bastings, Jorieke Weiden

Dendritic cells (DCs) regulate immune priming by expressing programmed death ligand 1 (PD-L1) and PD-L2, which interact with the inhibitory receptor PD-1 on activated T cells. PD-1 signaling regulates T cell effector functions and limits autoimmunity. Tumo ...

Amer Chemical Soc2023

Construction of Fe3O4 bridged Pt/g-C3N4 heterostructure with enhanced solar to fuel conversion

Michael Graetzel, Shaik Mohammed Zakeeruddin

In this study, we report the effects of co-catalysts of Pt nanoparticles and Fe3O4 clusters on photocatalytic behaviors of g-C3N4 (CN) and the use of the resulting photocatalyst for CO2 photoreduction to solar fuels in a flow reactor operated at room-tempe ...

ELSEVIER2022

Molecular insights into the electrical double layer of colloidal oxide particles obtained through second harmonic scattering

Marie Bischoff

Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...

EPFL2022

Multivalent Pattern Recognition Through Engineering of Spatial Tolerance in DNA-Based Nanomaterials

Hale Bila

Strength in numbers, combining many weak interactions into an overall strong connection, is the fundamental principle of multivaleny. This concept has been exploiting for the engineering of super-selective cell-targeting materials, which generally display ...

EPFL2022

Copper Nanocrystal Morphology Determines the Viability of Molecular Surface Functionalization in Tuning Electrocatalytic Behavior in CO2 Reduction

Raffaella Buonsanti, James Richard Pankhurst, Valery Okatenko, Pranit Srinivas Iyengar

Molecular surface functionalization of metallic catalysts is emerging as an ever-developing approach to tuning their catalytic performance. Here, we report the synthesis of hybrid catalysts comprising copper nanocrystals (CuNCs) and an imidazolium ligand f ...

2021

Gigahertz Frame Rate Imaging of Charge-Injection Dynamics in a Molecular Light Source

Klaus Kern, Markus Etzkorn, Anna Maria Roslawska, Abhishek Grewal

Light sources on the scale of single molecules can be addressed and characterized at their proper sub-nanometer scale by scanning tunneling microscopy-induced luminescence (STML). Such a source can be driven by defined short charge pulses while the lumines ...

AMER CHEMICAL SOC2021

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Michele Ceriotti, François Gygi, Han Yang

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoidi ...

AMER PHYSICAL SOC2021

Nanoparticle-Induced Disorder at Complex Liquid-Liquid Interfaces: Effects of Curvature and Compositional Synergy on Functional Surfaces

Francesco Stellacci, Youwei Ma

The self-assembly of surfactant monolayers at interfaces plays a sweeping role in tasks ranging from household cleaning to the regulation of the respiratory system. The synergy between different nanoscale species at an interface can yield assemblies with e ...

AMER CHEMICAL SOC2021

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

High-Resolution Transmission Electron Microscopy with Bright Microsecond Electron Pulses

Marcel Drabbels, Ulrich Lorenz, Pavel Olshin, Gabriele Bongiovanni

Transmission electron microscopy at atomic-resolution is a crucial tool in a variety of fields, ranging from materials science to biology. [1,2] Fast electron cameras have recently enabled high-speed observations atomic resolution. [3] Moreover, they have ...

2021

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Berend Smit, Alfredo Pasquarello, Kyriakos Stylianou, Francesco Ambrosio, Gloria Capano, Stavroula Kampouri

The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime ...

2020

Synergistic CO2-Sieving from Polymer with Intrinsic Microporosity Masking Nanoporous Single-Layer Graphene

Kumar Varoon Agrawal, Mounir Driss Mensi, Luis Francisco Villalobos Vazquez de la Parra, Shiqi Huang, Guangwei He, Jing Zhao, Wan-Chi Lee

High-flux nanoporous single-layer graphene membranes are highly promising for energy-efficient gas separation. Herein, in the context of carbon capture, a remarkable enhancement in the CO(2)selectivity is demonstrated by uniquely masking nanoporous single- ...

WILEY-V C H VERLAG GMBH2020

Enhancing Hydrogen Evolution Activity of Au(111) in Alkaline Media through Molecular Engineering of a 2D Polymer

Klaus Kern, Patrick Eduard Alexa

The electrochemical splitting of water holds promise for the storage of energy produced intermittently by renewable energy sources. The evolution of hydrogen currently relies on the use of platinum as a catalyst-which is scarce and expensive-and ongoing re ...

Wiley-VCH Verlag GmbH2020

Machine Learning-Guided Approach for Studying Solvation Environments

Sandip De, Yasemin Basdogan

Molecular-level understanding and characterization of solvation environments are often needed across chemistry, biology, and engineering. Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum ...

AMER CHEMICAL SOC2020

Nanoscale mechanism of UO2 formation through uranium reduction by magnetite

Rizlan Bernier-Latmani, Barbora Bártová, Thomas La Grange, Zezhen Pan

Uranium (U) is a ubiquitous element in the Earth's crust at similar to 2 ppm. In anoxic environments, soluble hexavalent uranium (U(VI)) is reduced and immobilized. The underlying reduction mechanism is unknown but likely of critical importance to explain ...

Nature Research2020

Low-dimensional perovskite nanoplatelet synthesis using in situ photophysical monitoring to establish controlled growth

Perovskite nanoparticles have attracted the attention of research groups around the world for their impressive photophysical properties, facile synthesis and versatile surface chemistry. Here, we report a synthetic route that takes advantage of a suite of ...

2019

Large‐Range HS‐AFM Imaging of DNA Self‐Assembly through In Situ Data‐Driven Control

Alireza Karimi, Georg Fantner, Maartje Martina Cornelia Bastings, Adrian Pascal Nievergelt, Christoph Manuel Kammer, Eva Eugene Kurisinkal, Charlène Cécile Geneviève Brillard

Understanding hierarchical self-assembly of biological structures requires real time measurement of the self-assembly process over a broad range of length- and timescales. The success of high-speed atomic force microscopy (HS-AFM) in imaging small scale mo ...

2019

Piezoelectric materials for catalytic/photocatalytic removal of pollutants: Recent advances and outlook

Sami Rtimi

The accumulation of various contaminants in air, soil and water is threatening the natural environment. The remediation of the environmental contaminations is today an urge. Among the remediation methods employed, advanced oxidation processes (AOPs) are a ...

ELSEVIER SCIENCE BV2019