JuLib | Articles & more - {"Modellierung von Energiesystemen; IEK-10"}

1

Journal Article

From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry

Fleitmann, Lorenz
2023

Chemie - Ingenieur - Technik, 95 (2023) 3, S. 368-380

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

2

Journal Article

Physical pooling functions in graph neural networks for molecular property prediction

Schweidtmann, Artur M.
2023

Computers & chemical engineering, 172 (2023) S. 108202 -

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

3

Journal Article

Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning

Fleitmann, Lorenz
2023

Energy & fuels, 37 (2023) 3, S. 2213–2229

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

4

Preprint

Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction

Schweidtmann, Artur M.
2022

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

5

Journal Article

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

Fleitmann, Lorenz
2021

Chemical engineering science, 245 (2021) S. 116863 -

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

6

Journal Article

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

Gertig, Christoph
2021

Computers & chemical engineering, 153 (2021) S. 107438 -

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

7

Journal Article

Reaction Mechanisms and Rate Constants of Auto‐Catalytic Urethane Formation and Cleavage Reactions

Gertig, Christoph
2021

ChemistryOpen, 10 (2021) 5, S. 534 - 544

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

8

Poster

Fuel design by combined machine learning and predictive thermodynamics

Fleitmann, Lorenz
2021

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

9

Contribution to a conference proceedings

Integrated In Silico Design of Catalysts and Processes based on Quantum Chemistry

Gertig, Christoph
2020

2020

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

10

Journal Article

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

Gertig, Christoph
2020

Current opinion in chemical engineering, 27 (2020) S. 89 - 97

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

11

Journal Article

Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry

Gertig, Christoph
2020

Chemie - Ingenieur - Technik, 92 (2020) 10, S. 1489 - 1500

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”
OpenAccess

12

Journal Article

To Integrate or Not to Integrate—Techno-Economic and Life Cycle Assessment of CO 2 Capture and Conversion to Methyl Formate Using Methanol

Jens, Christian M.
2019

ACS sustainable chemistry & engineering, 7 (2019) 14, S. 12270–12280

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

13

Contribution to a book
Contribution to a conference proceedings

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

Kleinekorte, Johanna
2019

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

14

Contribution to a book
Contribution to a conference proceedings

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

Gertig, Christoph
2019

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

15

Journal Article

Rx-COSMO-CAMD: Computer-Aided Molecular Design of Reaction Solvents Based on Predictive Kinetics from Quantum Chemistry

Gertig, Christoph
2019

Industrial & engineering chemistry, 58 (2019) 51, S. 22835 - 22846

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

16

Journal Article

Carbon2Polymer - Conceptual Design of a CO 2 -Based Process for the Production of Isocyanates

Kaiser, Teresa
2018

Chemie - Ingenieur - Technik, 90 (2018) 10, S. 1497 - 1503

“...Modellierung von Energiesystemen; IEK-10 Modellierung von Energiesystemen...”

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