Publications related to The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

Solvent- and catalyst-free reduction of CO2 with ammonia borane

Andreas Züttel, Youngdon Ko, Liping Zhong

Ammonia borane (AB) has been extensively studied as a solid-state hydrogen storage material. On the other hand, its reactivity with CO2 is still unclear, especially in the solid state. By carefully controlling the CO2 pressure and temperature, AB efficient ...

Royal Soc Chemistry2024

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Kevin Rossi

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

ELSEVIER2023

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

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

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

Comparison of electrical and optical transduction modes of DNA-wrapped SWCNT nanosensors for the reversible detection of neurotransmitters

Giovanni Boero, Jürgen Brugger, Nergiz Sahin Solmaz

In this study, we compare the electrical and optical signal transduction of nanoscale biosensors based on single -walled carbon nanotubes (SWCNTs). Solution processable single-stranded (ss) DNA-wrapped SWCNTs were used for the fabrication of the distinct s ...

2022

Plasmon-induced near-infrared fluorescence enhancement of single-walled carbon nanotubes

Giulia Tagliabue, Amirmostafa Amirjani, Ardemis Anoush Boghossian, Sayyed Hashem Sajjadi, Shang-Jung Wu, Alessandra Antonucci, Theodoros Tsoulos

Single-walled carbon nanotubes (SWCNTs) emit near-infrared (NIR) fluorescence that is ideal for optical sensing. However, the low quantum yields diminish the sensor’s signal-to-noise ratio and limits the penetration depths for in vivo measurements. In this ...

2022

Carbon nanotube uptake in cyanobacteria for near-infrared imaging and enhanced bioelectricity generation in living photovoltaics

Vitalijs Zubkovs, Ardemis Anoush Boghossian, Alessandra Antonucci, Charlotte Elisabeth Marie Roullier, Nils Schürgers, Benjamin Paul Johanès Gabriel Lambert, Alice Judith Gillen, Melania Reggente, Mohammed Mouhib

Single-walled carbon nanotubes (SWCNTs) have unique optoelectronic properties that make them suitable for applications ranging from phototherapy to imaging and sensing, but their uptake has mainly been explored in eukaryotic cells. Here the authors explore ...

2022

Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches

Kevin Rossi

Li-S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulfide (LiPS) shuttling. Computational screening of L ...

WILEY2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High-Temperature CO2 Capture

Berend Smit, Christopher Patrick Ireland, Kevin Maik Jablonka, Susana Garcia Lopez

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as adsorbents for CO2 capture of industrial plant emissions. To aid in the design and optimization of these materials for CO2 capture at ...

AMER CHEMICAL SOC2022

Directed evolution of DNA-wrapped single-walled carbon nanotube complexes for optical sensing

Benjamin Paul Johanès Gabriel Lambert

Single-walled carbon nanotubes (SWCNTs) have garnered significant interest for their applications in optical biosensing. SWCNTs exhibit a sensitive and photostable fluorescence in the near-infrared (NIR) range, allowing for the continuous monitoring of tar ...

EPFL2021

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

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Iurii Timrov

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...

2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Rapid Gas Transport from Block-Copolymer Templated Nanoporous Carbon Films

Kumar Varoon Agrawal, Mostapha Dakhchoune, Jing Zhao, Luis Francisco Villalobos Vazquez de la Parra, Kuang-Jung Hsu, Marina Micari, Xuekui Duan

Porous carbon films, attributed to their superior thermal and chemical robustness, are attractive for a number of applications. In the context of molecular separation, a major focus has been on films where the effective pore diameter is lower than 1 nm, e. ...

AMER CHEMICAL SOC2021

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

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Feliciano Giustino, Samuel Poncé

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Establishing a Ternary System for Optical Monitoring of DNA-Protein Interactions with Single-Walled Carbon Nanotubes

Shang-Jung Wu

DNA-protein interactions lie at the crux of life's essential processes. As such, various technologies have been developed to characterize these interactions. The distinct advantages of these technologies can be leveraged to study different facets of these ...

EPFL2020

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

Helmuth Berger, László Forró, Alla Arakcheeva, Ana Akrap, Luka Ciric, Andrea Pisoni, Edoardo Martino, Philip Johannes Walter Moll, Matthias Carsten Putzke, Konstantin Semeniuk

Layered transition metal dichalcogenides (TMDs) are commonly classified as quasi-two-dimensional materials, meaning that their electronic structure closely resembles that of an individual layer, which results in resistivity anisotropies reaching thousands. ...

2020

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Anne-Clémence Corminboeuf, Alberto Fabrizio, Andrea Grisafi, Ksenia Briling

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020