Odor prediction and aroma mixture design using machine learning model and molecular surface charge density profiles

Machine-Learning-Guided Discovery and Optimization of Additives in Preparing Cu Catalysts for CO2 Reduction

(2021) Ying Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Systematic Model-Based Methodology for Substitution of Hazardous Chemicals

(2019) Spardha Jhamb et al.   ACS Sustainable Chemistry & Engineering

Machine Learning Derived Quantitative Structure Property Relationship (QSPR) to Predict Drug Solubility in Binary Solvent Systems

(2019) Sivadurgaprasad Chinta et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

COSMO‐UNIFAC model for ionic liquids

(2019) Yichun Dong et al.   AICHE JOURNAL

Chemical product design – recent advances and perspectives

(2019) Lei Zhang et al.   Current Opinion in Chemical Engineering

Modeling Amorphous Microporous Polymers for CO2 Capture and Separations

(2018) Grit Kupgan et al.   CHEMICAL REVIEWS

A machine learning based computer-aided molecular design/screening methodology for fragrance molecules

(2018) Lei Zhang et al.   COMPUTERS & CHEMICAL ENGINEERING

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors

(2018) Xuejing Kang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

(2018) Hanyu Gao et al.   ACS Central Science

Predicting the Viscosity of Ionic Liquids by the ELM Intelligence Algorithm

(2017) Xuejing Kang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Olfactory perception of chemically diverse molecules

(2016) Andreas Keller et al.   BMC NEUROSCIENCE

New Vistas in Chemical Product and Process Design

(2016) Lei Zhang et al.   Annual Review of Chemical and Biomolecular Engineering

Group Contribution Methods for Phase Equilibrium Calculations

(2015) Jürgen Gmehling et al.   Annual Review of Chemical and Biomolecular Engineering

Integrated solvent and process design exemplified for a Diels-Alder reaction

(2014) Teng Zhou et al.   AICHE JOURNAL

Prediction Model for the Odor Intensity of Fragrance Mixtures: A Valuable Tool for Perfumed Product Design

(2012) Miguel A. Teixeira et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities

(2012) Michael Thormann et al.   Journal of Chemical Information and Modeling

COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles

(2012) Andreas Klamt et al.   Journal of Chemical Information and Modeling

Polarization charge densities provide a predictive quantification of hydrogen bond energies

(2011) Andreas Klamt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Flavor network and the principles of food pairing

(2011) Yong-Yeol Ahn et al.   Scientific Reports

Sigma Profile Database for Predicting Solid Solubility in Pure and Mixed Solvent Mixtures for Organic Pharmacological Compounds with COSMO-Based Thermodynamic Methods

(2008) Eric Mullins et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH