278 related articles for article (PubMed ID: 21219011)
1. Ions in solutions: Determining their polarizabilities from first-principles.
Molina JJ; Lectez S; Tazi S; Salanne M; Dufrêche JF; Roques J; Simoni E; Madden PA; Turq P
J Chem Phys; 2011 Jan; 134(1):014511. PubMed ID: 21219011
[TBL] [Abstract][Full Text] [Related]
2. A transferable ab initio based force field for aqueous ions.
Tazi S; Molina JJ; Rotenberg B; Turq P; Vuilleumier R; Salanne M
J Chem Phys; 2012 Mar; 136(11):114507. PubMed ID: 22443777
[TBL] [Abstract][Full Text] [Related]
3. Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K.
Pejov L; Spångberg D; Hermansson K
J Chem Phys; 2010 Nov; 133(17):174513. PubMed ID: 21054057
[TBL] [Abstract][Full Text] [Related]
4. Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics.
Sun J; Bousquet D; Forbert H; Marx D
J Chem Phys; 2010 Sep; 133(11):114508. PubMed ID: 20866146
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Accurate Determination of Ion Polarizabilities in Aqueous Solutions.
Li M; Zhuang B; Lu Y; Wang ZG; An L
J Phys Chem B; 2017 Jul; 121(26):6416-6424. PubMed ID: 28594180
[TBL] [Abstract][Full Text] [Related]
7. A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions.
Moin ST; Hofer TS; Pribil AB; Randolf BR; Rode BM
Inorg Chem; 2010 Jun; 49(11):5101-6. PubMed ID: 20441160
[TBL] [Abstract][Full Text] [Related]
8. An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.
Kritayakornupong C; Vchirawongkwin V; Rode BM
J Comput Chem; 2010 Jun; 31(8):1785-92. PubMed ID: 20020473
[TBL] [Abstract][Full Text] [Related]
9. Proton transfer and the mobilities of the H+ and OH- ions from studies of a dissociating model for water.
Lee SH; Rasaiah JC
J Chem Phys; 2011 Sep; 135(12):124505. PubMed ID: 21974533
[TBL] [Abstract][Full Text] [Related]
10. Condensed phase ionic polarizabilities from plane wave density functional theory calculations.
Heaton RJ; Madden PA; Clark SJ; Jahn S
J Chem Phys; 2006 Oct; 125(14):144104. PubMed ID: 17042576
[TBL] [Abstract][Full Text] [Related]
11. Density functional study of ion hydration for the alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-).
Krekeler C; Hess B; Delle Site L
J Chem Phys; 2006 Aug; 125(5):054305. PubMed ID: 16942211
[TBL] [Abstract][Full Text] [Related]
12. Communication: hydration structure and polarization of heavy alkali ions: a first principles molecular dynamics study of Rb+ and Cs+.
Ikeda T; Boero M
J Chem Phys; 2012 Jul; 137(4):041101. PubMed ID: 22852590
[TBL] [Abstract][Full Text] [Related]
13. A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.
Aidas K; Ågren H; Kongsted J; Laaksonen A; Mocci F
Phys Chem Chem Phys; 2013 Feb; 15(5):1621-31. PubMed ID: 23247548
[TBL] [Abstract][Full Text] [Related]
14. First-principles calculation of local atomic polarizabilities.
Lillestolen TC; Wheatley RJ
J Phys Chem A; 2007 Nov; 111(43):11141-6. PubMed ID: 17918806
[TBL] [Abstract][Full Text] [Related]
15. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
Maurer P; Iftimie R
J Chem Phys; 2010 Feb; 132(7):074112. PubMed ID: 20170220
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Energies of ions in water and nanopores within density functional theory.
Leung K; Marsman M
J Chem Phys; 2007 Oct; 127(15):154722. PubMed ID: 17949206
[TBL] [Abstract][Full Text] [Related]
18. Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.
Kritayakornupong C
J Comput Chem; 2009 Dec; 30(16):2777-83. PubMed ID: 19408283
[TBL] [Abstract][Full Text] [Related]
19. Dynamics and structure of Ln(III)-aqua ions: a comparative molecular dynamics study using ab initio based flexible and polarizable model potentials.
Villa A; Hess B; Saint-Martin H
J Phys Chem B; 2009 May; 113(20):7270-81. PubMed ID: 19402691
[TBL] [Abstract][Full Text] [Related]
20. Ion pairing in aqueous electrolyte solutions with biologically relevant anions.
Ganguly P; Schravendijk P; Hess B; van der Vegt NF
J Phys Chem B; 2011 Apr; 115(13):3734-9. PubMed ID: 21410261
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
