WorldCat Identities

Leonhard, Kai 1973-

Overview
Works: 32 works in 37 publications in 2 languages and 157 library holdings
Roles: dgs, Author, Editor
Publication Timeline
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Most widely held works by Kai Leonhard
Cononsolvency of Microgels: Phase Behaviour, Structure and Dynamics by Christine Scherzinger( )

1 edition published in 2015 in English and held by 34 WorldCat member libraries worldwide

Globale Simulationen von N2 und CO by Kai Leonhard( )

5 editions published in 2001 in German and held by 29 WorldCat member libraries worldwide

Integrated computer-aided design of molecules and processes using COSMO-RS by Jan David Scheffczyk( )

1 edition published in 2018 in English and held by 16 WorldCat member libraries worldwide

Coupled large-amplitude motions in oxygenated biofuel candidates by Wassja Alexander Kopp( )

1 edition published in 2018 in English and held by 4 WorldCat member libraries worldwide

COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS by Jan David Scheffczyk( )

2 editions published between 2016 and 2017 in English and held by 3 WorldCat member libraries worldwide

Abstract: Molecular design approaches typically rely on simplified thermodynamic property prediction models to be computationally tractable. In addition, the simplified prediction methods have to be trained on initial experiments which usually defines and limits the molecular design space. In contrast, quantum mechanics can accurately predict properties independent of experimental data, but a direct integration into molecular design approaches is computationally challenging. In this work, we therefore aim at integrating quantum mechanical information into computer-aided molecular design (CAMD) while still allowing for efficient computations. For this purpose, COSMO-CAMD is presented as framework for molecular design based on COSMO-RS. Optimization-based molecule design is achieved with the genetic algorithm LEA3D, which creates 3D molecular structure information as input for COSMO-RS. A hierarchical approach is developed employing two accuracy levels for quantum mechanics. Thereby, COSMO-CAMD allows for the computationally efficient design of novel molecules even for problems involving molecules with complex molecular interaction such as fructose. In two case studies the COSMO-CAMD framework is shown to successfully design novel promising solvents in liquid-liquid extraction of phenol and hydroxymethylfurfural from water. Abstract : Highlights: Quantum mechanics as basis for computer-aided molecular design. New molecules designed by a genetic algorithm. COSMO-RS for property prediction. Novel solvents designed for liquid-liquid extraction of phenol and HMF
COSMO-RS-based methods for improved modelling of complex chemical systems by Peyman Yamin( )

1 edition published in 2019 in English and held by 3 WorldCat member libraries worldwide

Bilevel optimization for parameter estimation in thermodynamics by Moll Helene Glass( )

1 edition published in 2018 in English and held by 3 WorldCat member libraries worldwide

Polymer-based nutrient release system for small-scale microbial fed-batch cultivations by Timm Keil( )

1 edition published in 2020 in English and held by 2 WorldCat member libraries worldwide

An experimental and kinetic modelling study of n-butyl formate combustion by Stijn Vranckx( )

1 edition published in 2013 in English and held by 2 WorldCat member libraries worldwide

Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H˙ and C˙H3 and the subsequent unimolecular reactions by Wassja Alexander Kopp( )

1 edition published in 2016 in English and held by 2 WorldCat member libraries worldwide

Reaction Mechanisms and Rate Constants of Auto-Catalytic Urethane Formation and Cleavage Reactions by Christoph Udo Gertig( )

1 edition published in 2021 in English and held by 2 WorldCat member libraries worldwide

Massive, Automated Solvent Screening for Minimum Energy Demand in Hybrid Extraction-Distillation using COSMO-RS by Jan David Scheffczyk( )

1 edition published in 2016 in English and held by 2 WorldCat member libraries worldwide

Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry by Muhammad Umer( )

1 edition published in 2015 in English and held by 2 WorldCat member libraries worldwide

The furan microsolvation blind challenge for quantum chemical methods: First steps by Hannes C Gottschalk( )

1 edition published in 2018 in English and held by 2 WorldCat member libraries worldwide

Hydrogen Abstraction from n-Butyl Formate by H. and HO.2 by Wassja Alexander Kopp( )

1 edition published in 2013 in English and held by 2 WorldCat member libraries worldwide

Exploring the Chemistry of Low-Temperature Ignition by Pressure-Accelerated Dynamics by Lukas Krep( )

1 edition published in 2020 in English and held by 2 WorldCat member libraries worldwide

Molecular density functional theory based on a hard particle reference potential by Stephan Korden( )

1 edition published in 2016 in English and held by 2 WorldCat member libraries worldwide

Zsfassung in dt. und engl. Sprache
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations by Malte Döntgen( )

1 edition published in 2018 in English and held by 2 WorldCat member libraries worldwide

 
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Alternative Names
Kai Leonhard onderzoeker

Leonhard, K. 1973-

Leonhard, Kai Olaf 1973-

Languages
English (19)

German (6)