162 related articles for article (PubMed ID: 35411772)
1. Activity Coefficients and Solubilities of NaCl in Water-Methanol Solutions from Molecular Dynamics Simulations.
Saravi SH; Panagiotopoulos AZ
J Phys Chem B; 2022 Apr; 126(15):2891-2898. PubMed ID: 35411772
[TBL] [Abstract][Full Text] [Related]
2. Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.
Mester Z; Panagiotopoulos AZ
J Chem Phys; 2015 Jul; 143(4):044505. PubMed ID: 26233143
[TBL] [Abstract][Full Text] [Related]
3. The short range anion-H interaction is the driving force for crystal formation of ions in water.
Alejandre J; Chapela GA; Bresme F; Hansen JP
J Chem Phys; 2009 May; 130(17):174505. PubMed ID: 19425788
[TBL] [Abstract][Full Text] [Related]
4. Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Moučka F; Nezbeda I; Smith WR
J Chem Theory Comput; 2015 Apr; 11(4):1756-64. PubMed ID: 26574385
[TBL] [Abstract][Full Text] [Related]
5. Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations.
Docherty H; Galindo A; Sanz E; Vega C
J Phys Chem B; 2007 Aug; 111(30):8993-9000. PubMed ID: 17595128
[TBL] [Abstract][Full Text] [Related]
6. Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations.
Mester Z; Panagiotopoulos AZ
J Chem Phys; 2015 Jan; 142(4):044507. PubMed ID: 25637995
[TBL] [Abstract][Full Text] [Related]
7. Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water.
Bauer BA; Patel S
J Chem Phys; 2010 Jan; 132(2):024713. PubMed ID: 20095700
[TBL] [Abstract][Full Text] [Related]
8. Activity coefficients of aqueous electrolytes from implicit-water molecular dynamics simulations.
Saravi SH; Panagiotopoulos AZ
J Chem Phys; 2021 Nov; 155(18):184501. PubMed ID: 34773944
[TBL] [Abstract][Full Text] [Related]
9. 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(8):3802-10. PubMed ID: 26574461
[TBL] [Abstract][Full Text] [Related]
10. Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal.
Hu Z; Jiang J
J Comput Chem; 2010 Jan; 31(2):371-80. PubMed ID: 19479737
[TBL] [Abstract][Full Text] [Related]
11. Ionic force field optimization based on single-ion and ion-pair solvation properties: going beyond standard mixing rules.
Fyta M; Netz RR
J Chem Phys; 2012 Mar; 136(12):124103. PubMed ID: 22462831
[TBL] [Abstract][Full Text] [Related]
12. Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.
Joung IS; Cheatham TE
J Phys Chem B; 2009 Oct; 113(40):13279-90. PubMed ID: 19757835
[TBL] [Abstract][Full Text] [Related]
13. Local order in aqueous NaCl solutions and pure water: X-ray scattering and molecular dynamics simulations study.
Bouazizi S; Nasr S; Jaîdane N; Bellissent-Funel MC
J Phys Chem B; 2006 Nov; 110(46):23515-23. PubMed ID: 17107207
[TBL] [Abstract][Full Text] [Related]
14. Solubility of KF and NaCl in water by molecular simulation.
Sanz E; Vega C
J Chem Phys; 2007 Jan; 126(1):014507. PubMed ID: 17212500
[TBL] [Abstract][Full Text] [Related]
15. Computer simulation study of the structure of LiCl aqueous solutions: test of non-standard mixing rules in the ion interaction.
Aragones JL; Rovere M; Vega C; Gallo P
J Phys Chem B; 2014 Jul; 118(28):7680-91. PubMed ID: 24702562
[TBL] [Abstract][Full Text] [Related]
16. Ionic Solution: What Goes Right and Wrong with Continuum Solvation Modeling.
Wang C; Ren P; Luo R
J Phys Chem B; 2017 Dec; 121(49):11169-11179. PubMed ID: 29164898
[TBL] [Abstract][Full Text] [Related]
17. Dissociation of NaCl in water from ab initio molecular dynamics simulations.
Timko J; Bucher D; Kuyucak S
J Chem Phys; 2010 Mar; 132(11):114510. PubMed ID: 20331308
[TBL] [Abstract][Full Text] [Related]
18. 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; 141(23):234507. PubMed ID: 25527948
[TBL] [Abstract][Full Text] [Related]
19. Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations.
Saravi SH; Panagiotopoulos AZ
J Phys Chem B; 2021 Aug; 125(30):8511-8521. PubMed ID: 34319101
[TBL] [Abstract][Full Text] [Related]
20. Solubility of Organic Salts in Solvent-Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach.
Bjelobrk Z; Rajagopalan AK; Mendels D; Karmakar T; Parrinello M; Mazzotti M
J Chem Theory Comput; 2022 Aug; 18(8):4952-4959. PubMed ID: 35833664
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
