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Items: 17

1.

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures.

Erdős M, Galteland O, Bedeaux D, Kjelstrup S, Moultos OA, Vlugt TJH.

Nanomaterials (Basel). 2020 Feb 9;10(2). pii: E293. doi: 10.3390/nano10020293.

2.

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling.

Rahbari A, Hens R, Moultos OA, Dubbeldam D, Vlugt TJH.

J Chem Theory Comput. 2020 Mar 10;16(3):1757-1767. doi: 10.1021/acs.jctc.9b01097. Epub 2020 Feb 12.

3.

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin.

Erdős M, Hartkamp R, Vlugt TJH, Moultos OA.

J Phys Chem B. 2020 Feb 20;124(7):1218-1228. doi: 10.1021/acs.jpcb.9b10122. Epub 2020 Feb 5.

4.

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations.

Döpke MF, Moultos OA, Hartkamp R.

J Chem Phys. 2020 Jan 14;152(2):024501. doi: 10.1063/1.5124448.

PMID:
31941316
5.

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

Celebi AT, Vlugt TJH, Moultos OA.

J Phys Chem B. 2019 Dec 26;123(51):11014-11025. doi: 10.1021/acs.jpcb.9b09729. Epub 2019 Dec 12.

6.

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.

J Chem Inf Model. 2019 Apr 22;59(4):1290-1294. doi: 10.1021/acs.jcim.8b00939. Epub 2019 Feb 21.

PMID:
30742429
7.

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.

J Chem Theory Comput. 2018 Dec 11;14(12):6690-6700. doi: 10.1021/acs.jctc.8b00909. Epub 2018 Nov 20.

8.

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.

J Chem Theory Comput. 2018 Nov 13;14(11):5959-5968. doi: 10.1021/acs.jctc.8b00625. Epub 2018 Oct 23.

9.

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.

ACS Appl Mater Interfaces. 2018 Aug 15;10(32):27074-27087. doi: 10.1021/acsami.8b09343. Epub 2018 Aug 1.

10.

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

Jamali SH, Wolff L, Becker TM, Bardow A, Vlugt TJH, Moultos OA.

J Chem Theory Comput. 2018 May 8;14(5):2667-2677. doi: 10.1021/acs.jctc.8b00170. Epub 2018 Apr 30.

11.

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane.

Moultos OA, Tsimpanogiannis IN, Panagiotopoulos AZ, Trusler JP, Economou IG.

J Phys Chem B. 2016 Dec 22;120(50):12890-12900. doi: 10.1021/acs.jpcb.6b04651. Epub 2016 Dec 12.

12.

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water.

Jiang H, Moultos OA, Economou IG, Panagiotopoulos AZ.

J Phys Chem B. 2016 Dec 8;120(48):12358-12370. Epub 2016 Nov 22.

PMID:
27807969
13.

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.

Moultos OA, Zhang Y, Tsimpanogiannis IN, Economou IG, Maginn EJ.

J Chem Phys. 2016 Aug 21;145(7):074109. doi: 10.1063/1.4960776.

PMID:
27544089
14.

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

Jiang H, Moultos OA, Economou IG, Panagiotopoulos AZ.

J Phys Chem B. 2016 Feb 11;120(5):984-94. doi: 10.1021/acs.jpcb.5b11701. Epub 2016 Feb 2.

PMID:
26788614
15.

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

Jiang H, Mester Z, Moultos OA, Economou IG, Panagiotopoulos AZ.

J Chem Theory Comput. 2015 Aug 11;11(8):3802-10. doi: 10.1021/acs.jctc.5b00421.

PMID:
26574461
16.

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.

Orozco GA, Moultos OA, Jiang H, Economou IG, Panagiotopoulos AZ.

J Chem Phys. 2014 Dec 21;141(23):234507. doi: 10.1063/1.4903928.

PMID:
25527948
17.

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.

J Phys Chem B. 2014 May 22;118(20):5532-41. doi: 10.1021/jp502380r. Epub 2014 May 1.

PMID:
24749622

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