Kai Leonhard

发表

Performance indicators for biofuel performances in engine applications

Stefan Pischinger, Hubertus Murrenhoff, Barbara Graziano, 2015 .

Computer-Aided Molecular Design using process shortcut models and COSMO-RS

André Bardow, Kai Leonhard, Christian Redepenning, 2016 .

André Bardow, Kai Leonhard, Manuel Dahmen, 2013 .

Integrated process concept for methylformate/dimethylcarbonate production using methanol as both CO2 capture medium and reactant

André Bardow, Kai Leonhard, Christian M. Jens, 2015 .

Hierarchical Model-based Entrainer Identification for the Separation of Two and Three-Component Mixtures Using COSMO-RS

André Bardow, Kai Leonhard, Andreas Klein, 2015 .

Computer-Aided Molecular Design by Combining Genetic Algorithms and COSMO-RS

André Bardow, Kai Leonhard, Jan David Scheffczyk, 2016 .

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.

Hans Hasse, Kai Leonhard, Johannes Lenhard, 2017, Journal of chemical theory and computation.

Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects

André Bardow, Kai Leonhard, Christoph Gertig, 2020, Current Opinion in Chemical Engineering.

Second Generation Biofuels and Water : A Disregarded Problem?

André Bardow, Kai Leonhard, Dominique Dechambre, 2014 .

Efficient measurement of liquid-liquid equilibria using automation and optimal experimental design

André Bardow, André Bardow, Kai Leonhard, 2016 .

Molecular Modeling for Fuel Design

Kai Leonhard, Peyman Yamin, Annett Schwarz, 2012 .

Multi-scale structural modelling

Kai Leonhard, 2015 .

Fundamentals of Chemical Design and Engineering - Panel Discussion

Rigoberto Hernandez, Kai Leonhard, Johannes Hachmann, 2018 .

COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS

André Bardow, Wolfgang Marquardt, Kai Leonhard, 2018 .

Integrated process and solvent design using COSMO-RS for the production of CO from CO2 and H2

André Bardow, Pascal Schäfer, Kai Leonhard, 2017 .

Cellulose and hemicellulose valorisation: an integrated challenge of catalysis and reaction engineering

Kai Leonhard, Regina Palkovits, Irina Delidovich, 2014 .

A COSMO‐RS based QSPR model for the lubricity of biodiesel and petrodiesel components

Hubertus Murrenhoff, Kai Leonhard, Arshia Fatemi, 2011 .

COSMO-CAMPD: A Framework for Integrated Design of Solvents and Processes using COSMO-RS

André Bardow, Pascal Schäfer, Kai Leonhard, 2018 .

Modeling and design of microgels switchable by cononsolvency

André Bardow, Kai Leonhard, Annett Schwarz, 2015 .

Computational study of cononsolvency of N-substituted polyacrylamides

André Bardow, Kai Leonhard, Annett Schwarz, 2016 .

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

Kai Leonhard, Malte Döntgen, Felix Schmalz, 2018, J. Chem. Inf. Model..

What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?

Wolfgang Marquardt, Kai Leonhard, Manuel Hechinger, 2012, J. Chem. Inf. Model..

The Next Generation of Methods and Tools for Computer-Aided Molecular Design

André Bardow, Kai Leonhard, K. Leonhard, 2018 .

A Neural Network-Based Framework to Predict Process-Specific Environmental Impacts

Johanna Kleinekorte, André Bardow, Kai Leonhard, 2019, Computer Aided Chemical Engineering.

COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS

André Bardow, Kai Leonhard, Matthias Lampe, 2017 .

Sustainable Solvents from Computer-Aided Molecular and Process Design with Predictive Life Cycle Assessment

Johanna Kleinekorte, André Bardow, Kai Leonhard, 2018 .

Integrated Screening of Extraction Processes and Solvents using a Robust and Accurate Shortcut Method

André Bardow, Kai Leonhard, Christian Redepenning, 2015 .

On the Choice of an Efficient Conformational Search Strategy in the Context of COSMO-RS Model

Kai Leonhard, Rolf E. Isele-Holder, Peyman Yamin, 2010 .

A hierarchical approach for solvent selection based on successive model refinement

André Bardow, Kai Leonhard, Jan David Scheffczyk, 2018 .

CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry

André Bardow, Kai Leonhard, Lorenz Fleitmann, 2021, Comput. Chem. Eng..

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

Kai Leonhard, Wassja A. Kopp, Gabriel Rath, 2021, J. Chem. Inf. Model..

COSMO-susCAMPD: Sustainable solvents from combining computer-aided molecular and process design with predictive life cycle assessment

Johanna Kleinekorte, André Bardow, Kai Leonhard, 2021 .

A hybrid process for chiral separation of compound-forming systems.

Andreas Seidel-Morgenstern, Kai Leonhard, Stefan Kesselheim, 2011, Chirality.

Role of peroxy chemistry in the high-pressure ignition of n-butanol - Experiments and detailed kinetic modelling

Herbert Olivier, Kai Leonhard, Craig A. Taatjes, 2011 .

A new QSPR-based prediction model for biofuel lubricity

Hubertus Murrenhoff, Kai Leonhard, Sebastian Kaminski, 2017 .

Improved Property Predictions by Combination of Predictive Models

André Bardow, Kai Leonhard, Sebastian Kaminski, 2017 .

Screening of new solvents for artemisinin extraction process using ab initio methodology

Kai Leonhard, Alexei A. Lapkin, Lasse Greiner, 2010 .

Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations.

Kai Leonhard, Ahmed E. Ismail, Wassja A. Kopp, 2015, Journal of chemical theory and computation.

Making equation of state models predictive: Part 2: An improved PCP-SAFT equation of state

Klaus Lucas, Kai Leonhard, K. Leonhard, 2007 .

Ab initio calculations of thermochemical properties of methanol clusters.

Kai Leonhard, Muhammad Umer, K. Leonhard, 2013, The journal of physical chemistry. A.

Modelling cellulose solubilities in ionic liquids using COSMO-RS

Kai Leonhard, Jens Kahlen, Kai Masuch, 2010 .

Systematic Identification of Solvents Optimal for the Extraction of 5-Hydroxymethylfurfural from Aqueous Reactive Solutions

Kai Leonhard, Regina Palkovits, Christian M. Jens, 2016 .

Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties.

Kai Leonhard, Nguyen Van Nhu, Mahendra Singh, 2008, The journal of physical chemistry. B.

Integrated Design of Solvents and Processes based on Reaction Kinetics from Quantum Chemical Prediction Methods

André Bardow, Kai Leonhard, Christoph Gertig, 2019, Computer Aided Chemical Engineering.

CO from CO2 and fluctuating renewable energy via formic-acid derivatives

André Bardow, Kai Leonhard, Jan David Scheffczyk, 2016 .

Towards automated characterisation of liquid–liquid equilibria

André Bardow, Kai Leonhard, Dominique Dechambre, 2014 .

PC-SAFT parameters from ab initio calculations

Kai Leonhard, Gabriele Sadowski, Muhammad Umer, 2014 .

Massive, Automated Solvent Screening for Minimum Energy Demand in Hybrid Extraction-Distillation using COSMO-RS

André Bardow, Wolfgang Marquardt, Kai Leonhard, 2016 .

Experimental and numerical study of a novel biofuel: 2-Butyltetrahydrofuran

Heinz Pitsch, Alena Sudholt, Kai Leonhard, 2017 .

Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems.

Kai Leonhard, Wassja A Kopp, Leif C Kröger, 2017, The journal of physical chemistry. B.