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Modern quantum chemistry with [Open]Molcas

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Live-cell imaging powered by computation

Suliana Manley, Florian Jug

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Berlin2024

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

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

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We propose a framework for the construction of 4D scientific models for cities of the past. It leverages both the use of computational methods for bootstrapping, and a collaborative interface for visualisation and edition. This permits to continuously enri ...

Zenodo2023

An Industrial West? Analyzing Multilingual Newspapers Discourses about Technology during the Second Industrial Revolution (1840-1930)

While the idea of technology as a driving force of history and society has been extensively studied in the history of the Industrial Revolutions, little attention has been paid to the social perception of those technologies. This thesis focuses on the disc ...

2023

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

A Champion for Chemistry: Elements of Jim Morgan's Intellectual Legacy

Janet Gordon Hering

James (Jim) Morgan was a leading figure in the field of environmental science and engineering. He championed the application of chemistry in the study of the environment and the design and optimization of environmental treatment processes. Jim influenced t ...

AMER CHEMICAL SOC2021

Spearheading future omics analyses using dyngen, a multi-modal simulator of single cells

Wouter Saelens

We present dyngen, a multi-modal simulation engine for studying dynamic cellular processes at single-cell resolution. dyngen is more flexible than current single-cell simulation engines, and allows better method development and benchmarking, thereby stimul ...

NATURE RESEARCH2021

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

Samuel Poncé, Feliciano Giustino

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