180 related articles for article (PubMed ID: 33203676)
1. Absolute ion hydration free energy scale and the surface potential of water via quantum simulation.
Shi Y; Beck TL
Proc Natl Acad Sci U S A; 2020 Dec; 117(48):30151-30158. PubMed ID: 33203676
[TBL] [Abstract][Full Text] [Related]
2. Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration.
Hofer TS; Hünenberger PH
J Chem Phys; 2018 Jun; 148(22):222814. PubMed ID: 29907057
[TBL] [Abstract][Full Text] [Related]
3. Quasichemical and structural analysis of polarizable anion hydration.
Rogers DM; Beck TL
J Chem Phys; 2010 Jan; 132(1):014505. PubMed ID: 20078170
[TBL] [Abstract][Full Text] [Related]
4. Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory.
Gomez DT; Pratt LR; Asthagiri DN; Rempe SB
Acc Chem Res; 2022 Aug; 55(16):2201-2212. PubMed ID: 35829622
[TBL] [Abstract][Full Text] [Related]
5. Length scales and interfacial potentials in ion hydration.
Shi Y; Beck TL
J Chem Phys; 2013 Jul; 139(4):044504. PubMed ID: 23901990
[TBL] [Abstract][Full Text] [Related]
6. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
[TBL] [Abstract][Full Text] [Related]
7. Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li
Prasetyo N; Hünenberger PH; Hofer TS
J Chem Theory Comput; 2018 Dec; 14(12):6443-6459. PubMed ID: 30284829
[TBL] [Abstract][Full Text] [Related]
8. Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory.
Ashbaugh HS; Asthagiri D; Pratt LR; Rempe SB
Biophys Chem; 2003 Sep; 105(2-3):323-38. PubMed ID: 14499902
[TBL] [Abstract][Full Text] [Related]
9. Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration.
Pollard T; Beck TL
J Chem Phys; 2014 Jun; 140(22):224507. PubMed ID: 24929407
[TBL] [Abstract][Full Text] [Related]
10. Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface.
Arslanargin A; Beck TL
J Chem Phys; 2012 Mar; 136(10):104503. PubMed ID: 22423844
[TBL] [Abstract][Full Text] [Related]
11. The thermodynamics of proton hydration and the electrochemical surface potential of water.
Pollard TP; Beck TL
J Chem Phys; 2014 Nov; 141(18):18C512. PubMed ID: 25399177
[TBL] [Abstract][Full Text] [Related]
12. Solvation of the Guanidinium Ion in Pure Aqueous Environments: A Theoretical Study from an "Ab Initio"-Based Polarizable Force Field.
Houriez C; Meot-Ner Mautner M; Masella M
J Phys Chem B; 2017 Dec; 121(50):11219-11228. PubMed ID: 29182348
[TBL] [Abstract][Full Text] [Related]
13. Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size.
Parsons DF; Boström M; Lo Nostro P; Ninham BW
Phys Chem Chem Phys; 2011 Jul; 13(27):12352-67. PubMed ID: 21670834
[TBL] [Abstract][Full Text] [Related]
14. Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies.
Pollard TP; Beck TL
J Chem Phys; 2018 Jun; 148(22):222830. PubMed ID: 29907029
[TBL] [Abstract][Full Text] [Related]
15. Determination of protein surface hydration shell free energy of water motion: theoretical study and molecular dynamics simulation.
Sheu SY; Yang DY
J Phys Chem B; 2010 Dec; 114(49):16558-66. PubMed ID: 21090707
[TBL] [Abstract][Full Text] [Related]
16. Water coordination structures and the excess free energy of the liquid.
Merchant S; Shah JK; Asthagiri D
J Chem Phys; 2011 Mar; 134(12):124514. PubMed ID: 21456683
[TBL] [Abstract][Full Text] [Related]
17. Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution.
Houriez C; Réal F; Vallet V; Mautner M; Masella M
J Chem Phys; 2019 Nov; 151(17):174504. PubMed ID: 31703526
[TBL] [Abstract][Full Text] [Related]
18. Structure and dynamics of the CrIII ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation.
Kritayakornupong C; Plankensteiner K; Rode BM
J Comput Chem; 2004 Oct; 25(13):1576-83. PubMed ID: 15264252
[TBL] [Abstract][Full Text] [Related]
19. Octa-Coordination and the Aqueous Ba(2+) Ion.
Chaudhari MI; Soniat M; Rempe SB
J Phys Chem B; 2015 Jul; 119(28):8746-53. PubMed ID: 26085171
[TBL] [Abstract][Full Text] [Related]
20. An analysis of molecular packing and chemical association in liquid water using quasichemical theory.
Paliwal A; Asthagiri D; Pratt LR; Ashbaugh HS; Paulaitis ME
J Chem Phys; 2006 Jun; 124(22):224502. PubMed ID: 16784293
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
