Molecular Structure Refinement of a ß-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs. The Journal of Physical Chemistry B, (129)12:3131–3158, American Chemical Society (ACS), March 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) inReview] URL
Physics-Informed Multifidelity Gaussian Process: Modeling the Effect of Water and Temperature on the Viscosity of a Deep Eutectic Solvent. Journal of Chemical Information and Modeling, (65)8:3999–4009, American Chemical Society (ACS), April 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) inReview] URL
Gaussian Process-Supported Optimization of the Transferable Anisotropic Mie Potential Force Field for Primary Alkylamines. Industrial & Engineering Chemistry Research, (64)11:6170–6179, American Chemical Society (ACS), March 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Guide to efficient solution of PC-SAFT classical Density Functional Theory in various Coordinate Systems using fast Fourier and similar Transforms. Fluid Phase Equilibria, (504):112306, Elsevier BV, January 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Laboratory Experiments of High-Pressure Fluid Drops. High-Pressure Flows for Propulsion Applications, 49--109, American Institute of Aeronautics and Astronautics, Inc., January 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Nonprimitive Model Electrolyte Solutions: Comprehensive Data from Monte Carlo Simulations. Journal of Chemical & Engineering Data, (65)2:634--639, American Chemical Society (ACS), January 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Force Fields with Fixed Bond Lengths and with Flexible Bond Lengths: Comparing Static and Dynamic Fluid Properties. Journal of Chemical & Engineering Data, (65)4:1583--1593, American Chemical Society (ACS), February 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
On the Selection of Boundary Conditions for Droplet Evaporation and Condensation at high Pressure and Temperature Conditions from interfacial Transport Resistivities. International Journal of Heat and Mass Transfer, (151):119450, Elsevier BV, April 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
A fast inverse Hankel Transform of first Order for computing vector-valued weight Functions appearing in Fundamental Measure Theory in cylindrical Coordinates. Fluid Phase Equilibria, (511):112500, Elsevier BV, May 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Perturbation approaches for describing dipolar fluids and electrolyte solutions. The Journal of Chemical Physics, Jul 28, 2020. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Towards optimal mixtures of working fluids:Integrated design of processes and mixtures for Organic Rankine Cycles. Renewable and Sustainable Energy Reviews, (135)2021. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated]
Tailor-made solvents by integrated design of molecules and CO2 absorption processes. Computer Aided Chemical Engineering, (50):197-202, 2021. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated]
Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters. International Journal of Thermophysics, (44)12:1--28, Springer, 2023. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated]
Computer-aided molecular refrigerant design for adsorption chillers based on classical density functional theory and PC-SAFT. Computers & Chemical Engineering, (184):108629, Elsevier BV, May 2024. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations. Fluid Phase Equilibria, (592):114324, 2025. [PUMA: EXC2075 PN2 PN2-6 PN2-6(II) PN3 PN3-8 curated] URL
TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental Data. The Journal of Physical Chemistry B, (128)39:9544–9552, American Chemical Society (ACS), September 2024. [PUMA: EXC2075 PN3-8 PN3-8(II) curated] URL
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections. Journal of Chemical Theory and Computation, (20)17:7574–7585, American Chemical Society (ACS), August 2024. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) curated] URL
Investigating Learning and Improving Teaching in Engineering Thermodynamics Guided by Constructive Alignment and Competency Modeling: Part II. Assessment and Exam Design. Chemical Engineering Education, (57)3:144-155, 2023. [PUMA: EXC2075 PN3 PN3-8 curated] URL
Investigating Learning and Improving Teaching in Engineering Thermodynamics Guided by Constructive Alignment and Competency Modeling: Part I. Improving Our Learning Environment - How We Support Student Learning. Chemical Engineering Education, (57)2:101-112, 2023. [PUMA: EXC2075 PN3 PN3-8 curated] URL
Phase equilibria and interface properties of hydrocarbon propellant-oxygen mixtures in the transcritical regime. Physics of Fluids, (35)3:032117, 2023. [PUMA: EXC2075 PN3 PN3-8 curated] URL