Moultos OA - Search Results

1

Solubilities and Transport Properties of CO₂, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate.

Dawass N, Langeveld J, Ramdin M, Pérez-Gallent E, Villanueva AA, Giling EJM, Langerak J, van den Broeke LJP, Vlugt TJH, Moultos OA. Dawass N, et al. Among authors: moultos oa. J Phys Chem B. 2022 May 19;126(19):3572-3584. doi: 10.1021/acs.jpcb.2c01425. Epub 2022 May 4. J Phys Chem B. 2022. PMID: 35507866 Free PMC article.

2

Atomistic molecular dynamics simulations of CO₂ diffusivity in H₂O for a wide range of temperatures and pressures.

Moultos OA, Tsimpanogiannis IN, Panagiotopoulos AZ, Economou IG. Moultos OA, et al. J Phys Chem B. 2014 May 22;118(20):5532-41. doi: 10.1021/jp502380r. Epub 2014 May 1. J Phys Chem B. 2014. PMID: 24749622

3

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

Jiang H, Moultos OA, Economou IG, Panagiotopoulos AZ. Jiang H, et al. Among authors: moultos oa. J Phys Chem B. 2016 Feb 11;120(5):984-94. doi: 10.1021/acs.jpcb.5b11701. Epub 2016 Feb 2. J Phys Chem B. 2016. PMID: 26788614

4

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water.

Jiang H, Moultos OA, Economou IG, Panagiotopoulos AZ. Jiang H, et al. Among authors: moultos oa. J Phys Chem B. 2016 Dec 8;120(48):12358-12370. doi: 10.1021/acs.jpcb.6b08205. Epub 2016 Nov 22. J Phys Chem B. 2016. PMID: 27807969

5

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: moultos oa. 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.

6

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: moultos oa. 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.

7

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: moultos oa. 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.

8

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: moultos oa. 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.

9

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS.

Jamali SH, Wolff L, Becker TM, de Groen M, Ramdin M, Hartkamp R, Bardow A, Vlugt TJH, Moultos OA. Jamali SH, et al. Among authors: moultos oa. J Chem Inf Model. 2019 Apr 22;59(4):1290-1294. doi: 10.1021/acs.jcim.8b00939. Epub 2019 Feb 21. J Chem Inf Model. 2019. PMID: 30742429

10

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations.

Celebi AT, Vlugt TJH, Moultos OA. Celebi AT, et al. Among authors: moultos oa. J Phys Chem B. 2019 Dec 26;123(51):11014-11025. doi: 10.1021/acs.jpcb.9b09729. Epub 2019 Dec 12. J Phys Chem B. 2019. PMID: 31794220 Free PMC article.

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