[Journal Article]
DISSOLVE: Database of ionic solutes’ solvation free energies
Fluid phase equilibria, 113801, 2023
[DOI: 10.1016/j.fluid.2023.113801]

Nevolianis, Thomas
Baumann, Matthias
Viswanathan, Narasimhan
Kopp, Wassja Alexander
Leonhard, Kai (Corresponding author)

[Journal Article]
Towards circular plastics within planetary boundaries
Nature sustainability, 2023
[DOI: 10.1038/s41893-022-01054-9]

Bachmann, Marvin
Zibunas, Christian
Hartmann, Jan
Tulus, Victor
Suh, Sangwon
et al.

[Poster]
Decarbonization potential of the glass melting process via energyefficiency measures and fuel switching
13. Internationale Energiewirtschaftstagung an der TU Wien Wien, 2023

Jost, Daniel
Kanzurova, Sara
Reinert, Christiane
von der Aßen, Niklas Vincenz

[Journal Article]
Adsorption Dynamics and Hydrothermal Stability of MOFs Aluminium Fumarate, MIL-160 (Al), and CAU-10-H, and Zeotype TiAPSO for Heat Transformation Applications
Applied thermal engineering, 120336, 2023
[DOI: 10.1016/j.applthermaleng.2023.120336]

Velte, Andreas
Laurenz, Eric
Rustam, Lina
Hügenell, Philipp P. C.
Henninger, Matthias Roland Wolfgang
et al.

[Preprint]
This is SpArta: Rigorous Optimization of Regionally Resolved Energy Systems by Spatial Aggregation and Decomposition, 2023

Reinert, Christiane
Nilges, Benedikt
Baumgärtner, Nils Julius
Bardow, André (Corresponding author)

[Journal Article]
Design of low-carbon multi-energy systems in the SecMOD framework by combining MILP optimization and life-cycle assessment
Computers & chemical engineering, 172, 108176, 2023
[DOI: 10.1016/j.compchemeng.2023.108176]

Reinert, Christiane
Nolzen, Niklas
Frohmann, Julia
Tillmanns, Dominik
Bardow, André (Corresponding author)

[Contribution to a conference proceedings]
Decarbonization potential of the glass melting process via energy efficiency measures and fuel switching
13. Internationale Energiewirtschaftstagung Wien 2023-02-15 - 2023-02-17, 2023

Jost, Daniel
Kanzurova, Sara
Reinert, Christiane
Aßen, Niklas von der

[Journal Article]
Understanding the monomer deuteration effect on the transition temperature of poly(N-isopropylacrylamide) microgels in H2O
Polymer Chemistry, 2023
[DOI: 10.1039/D2PY01511K]

Nevolianis, Thomas
Scotti, Andrea (Corresponding author)
Petrunin, Alexander V.
Richtering, Walter
Leonhard, Kai (Corresponding author)

[Journal Article]
Molecular design of fuels for maximum spark-ignition engine efficiency by combining predictive thermodynamics and machine learning
Energy & fuels, 37 (3), 2213-2229, 2023
[DOI: 10.1021/acs.energyfuels.2c03296]

Fleitmann, Lorenz Heinrich Johannes
Ackermann, Philipp
Schilling, Johannes
Kleinekorte, Johanna
Rittig, Jan Gerald
et al.

[Book, Dissertation / PhD Thesis]
Novel acceleration methods and improved transition state finding approaches for the automatic exploration of reaction networks
Aachener Beiträge zur technischen Thermodynamik 40, 2023
[DOI: 10.18154/RWTH-2023-02213]

Krep, Lukas

[Contribution to a conference proceedings, Journal Article]
Automated Measurement of Liquid-liquid Equilibria using Raman Spectroscopy and Single Droplet Tracking in Microfluidic Plug Flow
Fluid phase equilibria, 567, 113718, 2022
[DOI: 10.1016/j.fluid.2022.113718]

Kasterke, Marvin Steven
Thien, Julia Jutta
Flake, Carsten
Brands, Thorsten
Bahr, Leo Alexander
et al.

[Contribution to a book, Journal Article]
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I : Force Field Development
ChemPhysChem, e202200786, 2023
[DOI: 10.1002/cphc.202200786]

Komissarov, Leonid
Krep, Lukas
Schmalz, Felix
Kopp, Wassja A.
Leonhard, Kai (Corresponding author)
et al.

[Journal Article]
Water and Ethanol as Refrigerant Mixture Enabling Adsorption Cooling below 0 °C
Energy technology, 2201158, 2023
[DOI: 10.1002/ente.202201158]

Lache, Marten (Corresponding author)
Kappelhoff, Christoph
Seiler, Jan Michael
Bardow, André (Corresponding author)

[Journal Article]
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
ChemPhysChem, e202200783, 2023
[DOI: 10.1002/cphc.202200783]

Krep, Lukas
Schmalz, Felix
Solbach, Florian
Komissarov, Leonid
Nevolianis, Thomas
et al.

[Journal Article]
Advanced spectral reconstruction (ASR) for setup-independent universal Raman spectroscopy models
Chemometrics and intelligent laboratory systems, 232, 104730, 2022
[DOI: 10.1016/j.chemolab.2022.104730]

Braeuer, Phillipp A. B. (Corresponding author)
Bahr, Leo Alexander
Koß, Hans-Jürgen
Will, Stefan

[Journal Article]
A comparative study on the combustion chemistry of two bio-hybrid fuels: 1,3-dioxane and 1,3-dioxolane
The journal of physical chemistry / A, 127 (1), 286-299, 2022
[DOI: 10.1021/acs.jpca.2c06576]

Hellmuth, Maximilian Alexander
Chen, Bingjie (Corresponding author)
Bariki, Chaimae
Cai, Liming
Cameron, Florence
et al.

[Journal Article]
Kinetic modeling of a poly(n-vinylcaprolactam-co-glycidyl methacrylate) microgel synthesis: a hybrid in silico and experimental approach
Industrial & engineering chemistry research : I & EC research, 62 (2), 893-902, 2023
[DOI: 10.1021/acs.iecr.2c03291]

Nevolianis, Thomas
Wolter, Nadja Anna
Kaven, Luise Friederike
Krep, Lukas
Huang, Can
et al.

[Contribution to a book, Journal Article]
COSMO‐CAMPED - Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization
Chemie - Ingenieur - Technik : CIT, 95 (3), 416-426, 2022
[DOI: 10.1002/cite.202200144]

Polte, Lukas
Raßpe-Lange, Lukas
Latz, Filip
Jupke, Andreas
Leonhard, Kai (Corresponding author)

[Contribution to a book, Journal Article]
Bilevel optimization for joint scheduling of production and energy systems
Optimization and engineering, 24 (1), 499-537, 2022
[DOI: 10.1007/s11081-021-09694-0]

Leenders, Ludger
Hagedorn, Dörthe Franzisca
Djelassi, Hatim
Bardow, André
Mitsos, Alexander (Corresponding author)

[Conference Presentation]
Carbon Border Adjustment to avoid carbon leakage for Europe's chemical industry? - A life-cycle based assessment
43rd IAEE International Conference Tokyo, 2022

Minten, Hannah
Reinert, Christiane
Meys, Raoul
Probst, Benedict
Hausweiler, Julian
et al.

[Conference Presentation]
Towards circular & sustainable plastics - A global perspective
Wissenschaft trifft Wirtschaft: Industriewandel gestalten, Klimaneutralität beschleunigen, 2022

Zibunas, Christian

[Poster]
Life cycle optimization towards sustainable chemicals
Wissenschaft trifft Wirtschaft: Industriewandel gestalten, Klimaneutralität beschleunigen, 2022

Zibunas, Christian

[Poster]
The Planetary Footprint of Global Plastic Production
GRC Industrial Ecology Maine, 2022

Bachmann, Marvin
Zibunas, Christian
Tulus, Victor
Hartmann, Jan
Gosálbez, Gonzalo Guillén
et al.

[Poster]
Cost optimal pathways towards a circular carbon economy and net zero greenhouse gas emission in the chemical industry
GRC Industrial Ecology Maine, 2022

Zibunas, Christian
Meys, Raoul
Kätelhön, Arne
Bardow, André

[Contribution to a book, Journal Article]
The reactions of propanal/acetone with hydroperoxyl radicals: A theoretical and modeling study
Combustion and flame, 243, 112018, 2022
[DOI: 10.1016/j.combustflame.2022.112018]

Hou, Qifeng
Wu, Xiaoqing
Huang, Can
Liu, Zhongkai
Wu, Mengqi
et al.