Thijs van Westen
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Explore the profile of Thijs van Westen including associated specialties, affiliations and a list of published articles.
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22
Citations
25
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Recent Articles
1.
van Westen T, Bauer G, Gross J
J Chem Phys
. 2025 Jan;
162(3.
PMID: 39812244
Effective potential methods, obtained by applying a quantum correction to a classical pair potential, are widely used for describing the thermophysical properties of fluids with mild nuclear quantum effects. In...
2.
van Westen T, Rehner P, Vlugt T, Gross J
J Chem Phys
. 2024 May;
160(17).
PMID: 38748005
Molecular-based equations of state for describing the thermodynamics of chain molecules are often based on mean-field like arguments that reduce the problem of describing the interactions between chains to a...
3.
Reimer A, van Westen T, Gross J
J Chem Phys
. 2023 Apr;
158(16).
PMID: 37099609
We develop a physically based equation of state that describes Mie ν-6 fluids with an accuracy comparable to that of state-of-the-art empirical models. The equation of state is developed within...
4.
Rehner P, van Westen T, Gross J
Phys Rev E
. 2022 Apr;
105(3-1):034110.
PMID: 35428149
Modern equations of state for real nonspherical molecules are often based on Wertheim's first-order thermodynamic perturbation theory (TPT1). A major drawback of TPT1 is that it assumes tangentially bonded spheres....
5.
van Westen T, Hammer M, Hafskjold B, Aasen A, Gross J, Wilhelmsen O
J Chem Phys
. 2022 Mar;
156(10):104504.
PMID: 35291787
It is generally not straightforward to apply molecular-thermodynamic theories to fluids with short-ranged attractive forces between their constituent molecules (or particles). This especially applies to perturbation theories, which, for short-ranged...
6.
van Westen T, Gross J
J Chem Phys
. 2022 Jan;
155(24):244501.
PMID: 34972377
We develop a simplification of our recently proposed uf-theory for describing the thermodynamics of simple fluids and fluids comprising short chain molecules. In its original form, the uf-theory interpolates the...
7.
Eller J, Matzerath T, van Westen T, Gross J
J Chem Phys
. 2021 Jul;
154(24):244106.
PMID: 34241354
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the Perturbed-Chain...
8.
van Westen T
J Chem Phys
. 2021 Jul;
154(23):234502.
PMID: 34241261
We propose several simple algebraic approximations for the second virial coefficient of fluids whose molecules interact by a generic Mie m - 6 intermolecular pair potential. In line with a...
9.
van Westen T, Gross J
J Chem Phys
. 2021 Jan;
154(4):041102.
PMID: 33514104
We propose a new first-order perturbation theory that provides a near-quantitative description of the thermodynamics of simple fluids. The theory is based on the ansatz that the Helmholtz free energy...
10.
Theiss M, van Westen T, Gross J
J Chem Phys
. 2019 Sep;
151(10):104102.
PMID: 31521101
We develop a perturbation theory for the difference between the Helmholtz energy of a Stockmayer fluid, i.e., a fluid interacting by a Lennard-Jones plus point-dipole potential, and a Lennard-Jones fluid....