Publication

A fast charge-dependent atom-pairwise dispersion correction for DFTB3

Publications associées (32)

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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

Modeling and mitigating supply chain disruptions as a bilevel network flow problem

Anna Timonina-Farkas, René Yves Glogg

Years of globalization, outsourcing and cost cutting have increased supply chain vulnerability calling for more effective risk mitigation strategies. In our research, we analyze supply chain disruptions in a production setting. Using a bilevel optimization ...

SPRINGER HEIDELBERG2022

Optimal Matching of Random Parts

Thomas Alois Weber

This paper examines the minimization of the cost for an expected random production output, given an assembly of finished goods from two random inputs, matched in two categories. We describe the optimal input portfolio, first using the standard normal appro ...

2022

Exergy and exergoeconomic analyses of sustainable furfural production via reactive distillation

François Maréchal

Lignocellulosic biomass is a potential renewable resource for production of high-value, sustainable products. Furfural is among the important bio-based chemicals in biorefineries. However, the conventional process of furfural production using a reaction-se ...

2021

Cost and benefit allocation in a energy community

In the transition to a sustainable energy system, energy communities have unique advantages; they require no additional land and allow inhabitants to reduce their energy bills. Nowadays, each shareholder’s profit is calculated based on their share of inves ...

2021

Optimal radial basis for density-based atomic representations

Michele Ceriotti, Sergey Pozdnyakov, Jigyasa Nigam, Félix Benedito Clément Musil, Alexander Jan Goscinski

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

AIP Publishing2021

Multi-objective optimization and exergoeconomic analysis of a continuous solar-driven system with PCM for power, cooling and freshwater production

Hossein Pourrahmani

In this article, three different modes of a novel integrated system would be evaluated by the application of high temperature Thermal Energy Storage (TES) to produce electricity, cooling, and freshwater. Freshwater is produced using the reverse osmosis (RO ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Are renewables really that expensive? The impact of uncertainty on the cost of the energy transition

François Maréchal, Xiang Li, Stefano Moret, Francesco Baldi

The dramatic evidence of climate change is making the transition to more renewable energy systems an urgent global priority. As energy planners normally look 20-50 years ahead, it is crucial to consider the key uncertainties stemming from inaccurate foreca ...

ELSEVIER SCIENCE BV2019

Strategic Durability with Sharing Markets

Thomas Alois Weber, Maryam Razeghian Jahromi

Electronic sharing markets are contributing to a paradigm shift, from consuming products to accessing products. This paper studies the effects of sharing markets on the prices for new products and on product design in terms of durability. In a dynamic econ ...

2019

Trading Strategy: A Case Study on the Day-Ahead and Week-Ahead Electricity Prices

The study consists of two interrelated parts. In the first part, we aim to identify the best predictive model of day-ahead electricity prices. In particular, we verify the existence of a dependence of the spot price on power generation and variable costs o ...

2018

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