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

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Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Anne-Clémence Corminboeuf, Alberto Fabrizio, Riccardo Petraglia

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

Protein Bioconjugation to Carbon Nanotubes for Near-Infrared Sensing

Vitalijs Zubkovs

Single-walled carbon nanotubes (SWCNTs) are a promising material for electrochemical and optical biosensing applications. Their small dimensions, large surface area, indefinite photostability, and remarkable electronic properties make SWCNTs an ideal trans ...

EPFL2019

A hybrid niobium-based oxide with bio-based porous carbon as an efficient electrocatalyst in photovoltaics: a general strategy for understanding the catalytic mechanism

Ulf Anders Hagfeldt, Ziqi Wang, Cheng Wang

Developing a high-performance catalyst and establishing a catalytic mechanism for understanding the catalytic activity are crucial to new generation photovoltaic technology. In this work, we present a feasible and general route to synthesize a bio-based po ...

Royal Society of Chemistry2019

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

Hydrogen storage material

Andreas Züttel, Heena Yang

The present relates to a carbon material having a 3D structure and made of graphene oxide and carbon nanotubes, characterized in that the 3D structure consists in that the carbon nanotubes are located with some agglomeration between the graphene oxide laye ...

2019

Probing the interaction of nanoparticles with small molecules in real time via quartz crystal microbalance monitoring

Stefan Guldin, Nikolaos Nianias

Despite extensive advances in the field of molecular recognition, the real-time monitoring of small molecule binding to nanoparticles (NP) remains a challenge. To this end, we report on a versatile approach, based on quartz crystal microbalance with dissip ...

2019

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Phonon-Driven Selective Modulation of Exciton Oscillator Strengths in Anatase TiO2Nanoparticles

Majed Chergui, Enrico Pomarico, Edoardo Baldini, Thomas Charles Henry Rossi, Malte Oppermann, Gerald Auböck, Tania Palmieri

The way nuclear motion affects electronic responses has become a very hot topic in materials science. Coherent acoustic phonons can dynamically modify optical, magnetic, and mechanical properties at ultrasonic frequencies, with promising applications as se ...

American Chemical Society (ACS)2018

Semiconducting van der Waals Interfaces as Artificial Semiconductors

Helmuth Berger

Recent technical progress demonstrates the possibility of stacking together virtually any combination of atomically thin crystals of van der Waals bonded compounds to form new types of heterostructures and interfaces. As a result, there is the need to unde ...

2018