Predicting PC-SAFT pure-component parameters by machine learning using a molecular fingerprint as key input

Predicting Solvent Effects on Homogeneity and Kinetics of the Hydroaminomethylation: A Thermodynamic Approach Using PC-SAFT

(2022) Fabian Huxoll et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

New thermodynamic activity-based approach allows predicting the feasibility of glycolysis

(2021) Thorsten Greinert et al.   Scientific Reports

Estimation of pure component parameters of PC-SAFT EoS by an artificial neural network based on a group contribution method

(2021) Hiroaki Matsukawa et al.   FLUID PHASE EQUILIBRIA

Phase behavior of pharmaceutically relevant polymer/solvent mixtures

(2020) Stefanie Dohrn et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion

(2020) Fabian Jirasek et al.   Journal of Physical Chemistry Letters

Investigating Various Parametrization Strategies for Pharmaceuticals within the PC-SAFT Equation of State

(2020) Martin Klajmon   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Thermodynamic Properties of Systems Comprising Esters: Experimental Data and Modeling with PC-SAFT and SAFT-γ Mie

(2019) Niklas Haarmann et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Phase Behavior Modeling of Mixtures Containing N-, S- and O-Heterocyclic Compounds Using PC-SAFT Equation of State

(2019) Ehsan Razavi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A survey of optimal process design capabilities and practices in the chemical and petrochemical industries

(2018) Calvin Tsay et al.   COMPUTERS & CHEMICAL ENGINEERING

Modeling binary mixtures of n -alkanes and water using PC-SAFT

(2018) Niklas Haarmann et al.   FLUID PHASE EQUILIBRIA

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds

(2018) Niklas Haarmann et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models

(2018) Noé Sturm et al.   Journal of Chemical Information and Modeling

Activity coefficients at infinite dilution for different alcohols and ketones in [EMpy][ESO4]: Experimental data and modeling with PC-SAFT

(2016) Irene Domínguez et al.   FLUID PHASE EQUILIBRIA

Thermodynamic property prediction for high molecular weight molecules based on their constituent family

(2016) Hideo Nishiumi   FLUID PHASE EQUILIBRIA

Long-Term Physical Stability of PVP- and PVPVA-Amorphous Solid Dispersions

(2016) Kristin Lehmkemper et al.   MOLECULAR PHARMACEUTICS

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

ePC-SAFT revised

(2014) Christoph Held et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

Ligand-Based Target Prediction with Signature Fingerprints

(2014) Jonathan Alvarsson et al.   Journal of Chemical Information and Modeling

Model-based prediction of optimal conditions for 1-octene hydroformylation

(2013) Benjamin Hentschel et al.   CHEMICAL ENGINEERING SCIENCE

Reducing the amount of PCP-SAFT fitting parameters. 1. Non-polar and dipolar components

(2012) Katja Albers et al.   FLUID PHASE EQUILIBRIA

Reducing the amount of PCP–SAFT fitting parameters. 2. Associating components

(2012) Katja Albers et al.   FLUID PHASE EQUILIBRIA

Thermodynamics of pharmaceuticals: Prediction of solubility in pure and mixed solvents with PC-SAFT

(2010) Theodora Spyriouni et al.   FLUID PHASE EQUILIBRIA

Group-Contribution Method for the Molecular Parameters of the PC-SAFT Equation of State Taking into Account the Proximity Effect. Application to Nonassociated Compounds

(2010) Javier Vijande et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

(2009) Ye Hu et al.   ChemMedChem