Concept

Mathematical chemistry

Related publications (11)

From Trees to Barcodes and Back Again: Theoretical and Statistical Perspectives

Kathryn Hess Bellwald, Lida Kanari, Adélie Eliane Garin

Methods of topological data analysis have been successfully applied in a wide range of fields to provide useful summaries of the structure of complex data sets in terms of topological descriptors, such as persistence diagrams. While there are many powerfu ...

2020

Beyond Cartesian Representations for Local Descriptors

Pascal Fua, Kwang Moo Yi, Eduard Trulls Fortuny, Anastasiia Mishchuk, Patrick Winfried Josef Ebel

The dominant approach for learning local patch descriptors relies on small image regions whose scale must be properly estimated a priori by a keypoint detector. In other words, if two patches are not in correspondence, their descriptors will not match. A s ...

IEEE COMPUTER SOC2019

110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling

Vassily Hatzimanikatis

A simple predictive molecular thermodynamic model for bulk phases and interfaces is presented. The model combines features of the quantitative structure-property relationships (QSPR) approach, the equation-of-state approach, and quantum-chemical calculatio ...

AMER CHEMICAL SOC2019

Neuronal morphologies: the shapes of thoughts

Lida Kanari

The mammalian brain, one of the most fascinating systems in nature, is a complex biological structure that has kept scientists busy for over a century. Many of the brain's mysteries have been unraveled due to the enormous efforts of the scientific communit ...

EPFL2018

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

Globularity-Selected Large Molecules for a New Generation of Multication Perovskites

Michael Graetzel, Wolfgang Richard Tress, Ulf Anders Hagfeldt, Michael Saliba, Filippo de Angelis, Antonio Abate, Juan-Pablo Correa-Baena, Silver Hamill Turren Cruz

Perovskite solar cells (PSCs) use perovskites with an APbX(3) structure, where A is a monovalent cation and X is a halide such as Cl, Br, and/or I. Currently, the cations for high-efficiency PSCs are Rb, Cs, methylammonium (MA), and/or formamidinium (FA). ...

Wiley-Blackwell2017

Solvation quantities from a COSMO-RS equation of state

Vassily Hatzimanikatis

This work focuses on the extension of the successful COSMO-RS model of mixtures into an equation-of-state model of fluids and its application for the estimation of solvation/hydration quantities of a variety of chemical substances. These quantities include ...

Elsevier2015

Are motorways rational from slime mould's point of view ?

Emanuele Strano

We analyse the results of our experimental laboratory approximation of motorways networks with slime mould Physarum polycephalum. Motorway networks of fourteen geographical areas are considered: Australia, Africa, Belgium, Brazil, Canada, China, Germany, I ...

2012

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Luc Patiny

The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling fram ...

2011

Solvatochromic Analysis of Partition Coefficients in the o-Nitrophenyl Octyl Ether (o-NPOE)/Water System

Hubert Girault, Pierre-Alain Carrupt, Natalie Muller

The objective of this study was to unravel the structural properties responsible for the partitioning of solutes in o‐nitrophenyl octyl ether (o‐NPOE)/H2O, a new solvent system for the determination of the partition coefficients of ions. A set of 88 compou ...

2003

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