Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

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Pristine fullerene C60 is currently the best-performing electron transport layer (ETL) for perovskite solar cells (PSCs) but suffers from significant aggregation in solution. Consequently, the high-cost and complex thermal evaporation method is typically u ...

Hydrogels have emerged as promising materials for bioelectronic interfaces due to their tissue-like properties and high-water content. However, conventional hydrogels often suffer from poor electrical conductivity and mechanical stability, limiting their p ...

The transition to a low-carbon economy can create new job opportunities but may cause job displacement in some sectors that heavily rely on fossil fuels. In order to gain a balanced appraisal in understanding the broader consequences of climate policies, t ...

Renewable energy sources offer a promising solution for mitigating sustainability and CO2 emissions-related issues due to their vast energy generation capacity. They enable hydrogen production via water electrolysis, as well as carbon capture and utilizati ...

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

In order to alleviate the environmental impact that nitrogen fertilizers production is responsible for, several efforts have been addressed to incentivize the partial or total decarbonization of the supply chains of ammonia and its derivatives. The decarbo ...

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Coating nano particles and other substrates for efficiency enhancement, protection and obtaining new atomic structures is a widespread research topic in catalysis and material synthesis. Thus far, different approaches of coating, ranging from simplest to s ...

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 ...

In accordance with the Paris agreement, the Swiss Climate Strategy (SCS) defines the net-zero target to be reached before 2050, which demands for a thoughtful carbon budget allocation between the different contributors. Ongoing normalization tasks are curr ...

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 ...

As floors typically account for the largest share of a building embodied carbon footprint, new strategies to build low-carbon floors must be developed and implemented. Among these strategies, the reuse of existing components is a promising circular approac ...

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

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 ...

River networks represent the largest biogeochemical nexus between the continents, ocean and atmosphere. Our current understanding of the role of rivers in the global carbon cycle remains limited, which makes it difficult to predict how global change may al ...

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

To assess the meaningfulness of installing solar photovoltaics in buildings and infrastructures, we consider a carbon intensity (CI) balance perspective and assess whether installing PV at different orientations acts as a net CO2 sink or source, when compa ...

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Chattez avec Graph Search

Solubilizing and stabilizing C60 with n-type polymer enables efficient inverted perovskite solar cells

Direct laser writing of electronically conductive microstructures within soft hydrogel substrates

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Tailoring nanocatalysts and reaction interfaces for water- and CO2-electrolysis

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Efficient and insightful descriptors for representing molecular and material space

Decarbonizing the fertilizers sector: an alternative pathway for urea and nitric acid production

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Synthesis of metal oxide-overcoated carbon materials by liquid phase ALD and their applications in catalysis

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

Carbon budgets at the component scale and their impacts on design choices: the façade as a case study

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Design of New Low-Carbon Floor Systems by Reusing Cut Cast-in-Place Concrete Pieces

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

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

River ecosystem metabolism and carbon biogeochemistry in a changing world

A recipe for cracking the quantum scaling limit with machine learned electron densities

The carbon intensity of integrated photovoltaics

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows