323 related articles for article (PubMed ID: 16471573)
1. Molecular dynamics simulations of electron-alkali cation pairs in bulk water.
Coudert FX; Archirel P; Boutin A
J Phys Chem B; 2006 Jan; 110(1):607-15. PubMed ID: 16471573
[TBL] [Abstract][Full Text] [Related]
2. Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water.
Spezia R; Nicolas C; Archirel P; Boutin A
J Chem Phys; 2004 Mar; 120(11):5261-8. PubMed ID: 15267397
[TBL] [Abstract][Full Text] [Related]
3. Full configuration interaction computer simulation study of the thermodynamic and kinetic stability of hydrated dielectrons.
Larsen RE; Schwartz BJ
J Phys Chem B; 2006 Jan; 110(2):1006-14. PubMed ID: 16471635
[TBL] [Abstract][Full Text] [Related]
4. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
Koch DM; Peslherbe GH
J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
[TBL] [Abstract][Full Text] [Related]
5. Structures of alkali metal ion-adenine complexes and hydrated complexes by IRMPD spectroscopy and electronic structure calculations.
Rajabi K; Gillis EA; Fridgen TD
J Phys Chem A; 2010 Mar; 114(10):3449-56. PubMed ID: 20163169
[TBL] [Abstract][Full Text] [Related]
6. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons.
Larsen RE; Schwartz BJ
J Phys Chem B; 2006 May; 110(19):9681-91. PubMed ID: 16686519
[TBL] [Abstract][Full Text] [Related]
7. Density functional theory study of calix[4]arene-N-azacrown-5, calix[4]arene-N-phenyl-azacrown-5, and their complexes with alkali-metal cations: Na+, K+, and Rb+.
Zheng X; Wang X; Yi S; Wang N; Peng Y
J Comput Chem; 2010 May; 31(7):1458-68. PubMed ID: 19882730
[TBL] [Abstract][Full Text] [Related]
8. Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics.
Marsalek O; Uhlig F; VandeVondele J; Jungwirth P
Acc Chem Res; 2012 Jan; 45(1):23-32. PubMed ID: 21899274
[TBL] [Abstract][Full Text] [Related]
9. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
10. Probing the strength changes in C-H and C-C bonds for cation/pi complexes.
Wang Y; Xu Z; Gao Y; Zhang L; Li H
J Phys Chem A; 2009 Jun; 113(25):7097-102. PubMed ID: 19459607
[TBL] [Abstract][Full Text] [Related]
11. Excess electron solvation in an imidazolium-based room-temperature ionic liquid revealed by ab initio molecular dynamics simulations.
Wang Z; Zhang L; Chen X; Cukier RI; Bu Y
J Phys Chem B; 2009 Jun; 113(24):8222-6. PubMed ID: 19469567
[TBL] [Abstract][Full Text] [Related]
12. Nature of the metal-nonmetal transition in metal-ammonia solutions. I. Solvated electrons at low metal concentrations.
Chuev GN; Quémerais P; Crain J
J Chem Phys; 2007 Dec; 127(24):244501. PubMed ID: 18163685
[TBL] [Abstract][Full Text] [Related]
13. Alkali metals in ethylenediamine: a computational study of the optical absorption spectra and NMR parameters of [M(en)3(δ+)·M(δ-)] ion pairs.
Zurek E
J Am Chem Soc; 2011 Apr; 133(13):4829-39. PubMed ID: 21366240
[TBL] [Abstract][Full Text] [Related]
14. An experimental and theoretical study of alkali metal cation interactions with cysteine.
Armentrout PB; Armentrout EI; Clark AA; Cooper TE; Stennett EM; Carl DR
J Phys Chem B; 2010 Mar; 114(11):3927-37. PubMed ID: 20184310
[TBL] [Abstract][Full Text] [Related]
15. Modeling metal cation-phosphate interactions in nucleic acids in the gas phase via alkali metal cation-triethyl phosphate complexes.
Ruan C; Huang H; Rodgers MT
J Phys Chem A; 2007 Dec; 111(51):13521-7. PubMed ID: 18052264
[TBL] [Abstract][Full Text] [Related]
16. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
Shkrob IA; Glover WJ; Larsen RE; Schwartz BJ
J Phys Chem A; 2007 Jun; 111(24):5232-43. PubMed ID: 17530823
[TBL] [Abstract][Full Text] [Related]
17. Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).
Bedard-Hearn MJ; Larsen RE; Schwartz BJ
J Chem Phys; 2006 Nov; 125(19):194509. PubMed ID: 17129125
[TBL] [Abstract][Full Text] [Related]
18. Complexation of alkali metal cations by crown-ether type podands with applications in solvent extraction: insights from quantum chemical calculations.
Valente M; Sousa SF; Magalhães AL; Freire C
J Mol Model; 2011 Dec; 17(12):3275-88. PubMed ID: 21369936
[TBL] [Abstract][Full Text] [Related]
19. A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol.
Mones L; Turi L
J Chem Phys; 2010 Apr; 132(15):154507. PubMed ID: 20423189
[TBL] [Abstract][Full Text] [Related]
20. Nature of sodium atoms/(Na(+), e(-)) contact pairs in liquid tetrahydrofuran.
Glover WJ; Larsen RE; Schwartz BJ
J Phys Chem B; 2010 Sep; 114(35):11535-43. PubMed ID: 20809654
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
