Vlugt TJH - Search Results

1

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields.

Habibi P, Polat HM, Blazquez S, Vega C, Dey P, Vlugt TJH, Moultos OA. Habibi P, et al. Among authors: vlugt tjh. J Phys Chem Lett. 2024 Apr 25;15(16):4477-4485. doi: 10.1021/acs.jpclett.4c00428. Epub 2024 Apr 18. J Phys Chem Lett. 2024. PMID: 38634502 Free PMC article.

2

Adsorption equilibrium of nitrogen dioxide in porous materials.

Matito-Martos I , Rahbari A , Martin-Calvo A , Dubbeldam D , Vlugt TJH , Calero S . Matito-Martos I , et al. Among authors: vlugt tjh. Phys Chem Chem Phys. 2018 Feb 7;20(6):4189-4199. doi: 10.1039/c7cp08017d. Phys Chem Chem Phys. 2018. PMID: 29362749

3

Determining force field parameters using a physically based equation of state.

van Westen T, Vlugt TJ, Gross J. van Westen T, et al. J Phys Chem B. 2011 Jun 23;115(24):7872-80. doi: 10.1021/jp2026219. Epub 2011 May 31. J Phys Chem B. 2011. PMID: 21568280

4

Polarizable Force Fields for CO₂ and CH₄ Adsorption in M-MOF-74.

Becker TM, Heinen J, Dubbeldam D, Lin LC, Vlugt TJ. Becker TM, et al. J Phys Chem C Nanomater Interfaces. 2017 Mar 2;121(8):4659-4673. doi: 10.1021/acs.jpcc.6b12052. Epub 2017 Jan 31. J Phys Chem C Nanomater Interfaces. 2017. PMID: 28286598 Free PMC article.

5

Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations.

Waage MH, Vlugt TJH, Kjelstrup S. Waage MH, et al. Among authors: vlugt tjh. J Phys Chem B. 2017 Aug 3;121(30):7336-7350. doi: 10.1021/acs.jpcb.7b03071. Epub 2017 Jul 24. J Phys Chem B. 2017. PMID: 28682631

6

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations.

Jamali SH, Ramdin M, Becker TM, Rinwa SK, Buijs W, Vlugt TJH. Jamali SH, et al. Among authors: vlugt tjh. J Phys Chem B. 2017 Sep 7;121(35):8367-8376. doi: 10.1021/acs.jpcb.7b06547. Epub 2017 Aug 25. J Phys Chem B. 2017. PMID: 28792215 Free PMC article.

7

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics.

Jamali SH, Wolff L, Becker TM, Bardow A, Vlugt TJH, Moultos OA. Jamali SH, et al. Among authors: vlugt tjh. J Chem Theory Comput. 2018 May 8;14(5):2667-2677. doi: 10.1021/acs.jctc.8b00170. Epub 2018 Apr 30. J Chem Theory Comput. 2018. PMID: 29664633 Free PMC article.

8

In Silico Screening of Metal-Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers.

Erdős M, de Lange MF, Kapteijn F, Moultos OA, Vlugt TJH. Erdős M, et al. Among authors: vlugt tjh. ACS Appl Mater Interfaces. 2018 Aug 15;10(32):27074-27087. doi: 10.1021/acsami.8b09343. Epub 2018 Aug 1. ACS Appl Mater Interfaces. 2018. PMID: 30024724 Free PMC article.

9

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics.

Jamali SH, Hartkamp R, Bardas C, Söhl J, Vlugt TJH, Moultos OA. Jamali SH, et al. Among authors: vlugt tjh. J Chem Theory Comput. 2018 Nov 13;14(11):5959-5968. doi: 10.1021/acs.jctc.8b00625. Epub 2018 Oct 23. J Chem Theory Comput. 2018. PMID: 30296092 Free PMC article.

10

Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics.

Jamali SH, Westen TV, Moultos OA, Vlugt TJH. Jamali SH, et al. Among authors: vlugt tjh. J Chem Theory Comput. 2018 Dec 11;14(12):6690-6700. doi: 10.1021/acs.jctc.8b00909. Epub 2018 Nov 20. J Chem Theory Comput. 2018. PMID: 30407814 Free PMC article.

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