269 related articles for article (PubMed ID: 35829622)
1. 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]
2. 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]
3. Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes.
Gomez DT; Pratt LR; Rogers DM; Rempe SB
Molecules; 2021 May; 26(11):. PubMed ID: 34064203
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. 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]
6. 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]
7. Quasi-chemical theory of F
Chaudhari MI; Rempe SB; Pratt LR
J Chem Phys; 2017 Oct; 147(16):161728. PubMed ID: 29096480
[TBL] [Abstract][Full Text] [Related]
8. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
Atta-Fynn R; Bylaska EJ; Schenter GK; de Jong WA
J Phys Chem A; 2011 May; 115(18):4665-77. PubMed ID: 21500828
[TBL] [Abstract][Full Text] [Related]
9. Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations.
Alam TM; Hart D; Rempe SL
Phys Chem Chem Phys; 2011 Aug; 13(30):13629-37. PubMed ID: 21701731
[TBL] [Abstract][Full Text] [Related]
10. Structures, energetics, and spectra of hydrated hydroxide anion clusters.
Lee HM; Tarkeshwar P; Kim KS
J Chem Phys; 2004 Sep; 121(10):4657-64. PubMed ID: 15332897
[TBL] [Abstract][Full Text] [Related]
11. Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F
Muralidharan A; Pratt LR; Chaudhari MI; Rempe SB
J Phys Chem A; 2018 Dec; 122(51):9806-9812. PubMed ID: 30475612
[TBL] [Abstract][Full Text] [Related]
12. Quantum molecular simulations of micro-hydrated halogen anions.
Rodríguez-Segundo R; Gijón A; Prosmiti R
Phys Chem Chem Phys; 2022 Jun; 24(24):14964-14974. PubMed ID: 35686995
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Ion-water clusters, bulk medium effects, and ion hydration.
Merchant S; Dixit PD; Dean KR; Asthagiri D
J Chem Phys; 2011 Aug; 135(5):054505. PubMed ID: 21823710
[TBL] [Abstract][Full Text] [Related]
15. Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.
Trumm M; Martínez YO; Réal F; Masella M; Vallet V; Schimmelpfennig B
J Chem Phys; 2012 Jan; 136(4):044509. PubMed ID: 22299893
[TBL] [Abstract][Full Text] [Related]
16. Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy.
Das B; Chandra A
J Phys Chem B; 2022 Jan; 126(2):528-544. PubMed ID: 35001626
[TBL] [Abstract][Full Text] [Related]
17. Polarization and charge transfer in the hydration of chloride ions.
Zhao Z; Rogers DM; Beck TL
J Chem Phys; 2010 Jan; 132(1):014502. PubMed ID: 20078167
[TBL] [Abstract][Full Text] [Related]
18. Evaluating Simple
Park SJ; Schwartz BJ
J Phys Chem B; 2020 Oct; 124(43):9592-9603. PubMed ID: 33078930
[TBL] [Abstract][Full Text] [Related]
19. Proton hydration in aqueous solution: Fourier transform infrared studies of HDO spectra.
Smiechowski M; Stangret J
J Chem Phys; 2006 Nov; 125(20):204508. PubMed ID: 17144716
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]