447 related articles for article (PubMed ID: 18281967)
21. Hydration and coordination of K+ solvation in water from ab initio molecular-dynamics simulation.
Liu Y; Lu H; Wu Y; Hu T; Li Q
J Chem Phys; 2010 Mar; 132(12):124503. PubMed ID: 20370129
[TBL] [Abstract][Full Text] [Related]
22. Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study.
Zendlová L; Hobza P; Kabelác M
J Phys Chem B; 2007 Mar; 111(10):2591-609. PubMed ID: 17302446
[TBL] [Abstract][Full Text] [Related]
23. Solvent effects on peroxynitrite structure and properties from QM/MM simulations.
Gonzalez Lebrero MC; Perissinotti LL; Estrin DA
J Phys Chem A; 2005 Oct; 109(42):9598-604. PubMed ID: 16866413
[TBL] [Abstract][Full Text] [Related]
24. Solvation of excess electrons in LiF ionic pair matrix: evidence for a solvated dielectron from ab initio molecular dynamics simulations and calculations.
Zhang L; Yan S; Cukier RI; Bu Y
J Phys Chem B; 2008 Mar; 112(12):3767-72. PubMed ID: 18314971
[TBL] [Abstract][Full Text] [Related]
25. 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]
26. Glycosidic linkage conformation of methyl-alpha-mannopyranoside.
Coskuner O; Bergeron DE; Rincon L; Hudgens JW; Gonzalez CA
J Chem Phys; 2008 Jul; 129(4):045102. PubMed ID: 18681681
[TBL] [Abstract][Full Text] [Related]
27. Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes.
Shao Q; Huang L; Zhou J; Lu L; Zhang L; Lu X; Jiang S; Gubbins KE; Shen W
Phys Chem Chem Phys; 2008 Apr; 10(14):1896-906. PubMed ID: 18368182
[TBL] [Abstract][Full Text] [Related]
28. Hydration of beryllium(II) in aqueous solutions of common inorganic salts. A combined vibrational spectroscopic and ab initio molecular orbital study.
Rudolph WW; Fischer D; Irmer G; Pye CC
Dalton Trans; 2009 Sep; (33):6513-27. PubMed ID: 19672497
[TBL] [Abstract][Full Text] [Related]
29. Solvent induced conformational fluctuation of alanine dipeptide studied by using vibrational probes.
Cai K; Du F; Liu J; Su T
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():701-10. PubMed ID: 25260065
[TBL] [Abstract][Full Text] [Related]
30. Structures of molecules in ground and excited vibrational states from quasiclassical direct ab initio molecular dynamics.
Yamada T; Aida M
J Phys Chem A; 2010 Jun; 114(21):6273-83. PubMed ID: 20455585
[TBL] [Abstract][Full Text] [Related]
31. Identification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution.
Coskuner O; Bergeron DE; Rincon L; Hudgens JW; Gonzalez CA
J Phys Chem A; 2009 Mar; 113(11):2491-9. PubMed ID: 19236000
[TBL] [Abstract][Full Text] [Related]
32. Structure and vibrational assignment of beryllium acetylacetonate.
Tayyari SF; Bakhshi T; Ebrahimi M; Sammelson RE
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul; 73(2):342-7. PubMed ID: 19321382
[TBL] [Abstract][Full Text] [Related]
33. The influence of aqueous versus glassy solvents on protein dynamics: vibrational echo experiments and molecular dynamics simulations.
Massari AM; Finkelstein IJ; McClain BL; Goj A; Wen X; Bren KL; Loring RF; Fayer MD
J Am Chem Soc; 2005 Oct; 127(41):14279-89. PubMed ID: 16218622
[TBL] [Abstract][Full Text] [Related]
34. 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]
35. Coordination studies of Al-EDTA in aqueous solution.
Coskuner O; Jarvis EA
J Phys Chem A; 2008 Mar; 112(12):2628-33. PubMed ID: 18293948
[TBL] [Abstract][Full Text] [Related]
36. Structure-breaking effects of solvated Rb(I) in dilute aqueous solution--an ab initio QM/MM MD approach.
Hofer TS; Randolf BR; Rode BM
J Comput Chem; 2005 Jul; 26(9):949-56. PubMed ID: 15858825
[TBL] [Abstract][Full Text] [Related]
37. Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: a theoretical study.
Nguyen TN; Hughes SR; Peslherbe GH
J Phys Chem B; 2008 Jan; 112(2):621-35. PubMed ID: 18183958
[TBL] [Abstract][Full Text] [Related]
38. Be2+ hydration in concentrated aqueous solutions of BeCl2.
Mason PE; Ansell S; Neilson GW; Brady JW
J Phys Chem B; 2008 Feb; 112(7):1935-9. PubMed ID: 18217749
[TBL] [Abstract][Full Text] [Related]
39. Collective solvent coordinates for the infrared spectrum of HOD in D2O based on an ab initio electrostatic map.
Hayashi T; la Cour Jansen T; Zhuang W; Mukamel S
J Phys Chem A; 2005 Jan; 109(1):64-82. PubMed ID: 16839090
[TBL] [Abstract][Full Text] [Related]
40. Structure and dynamics of Au+ ion in aqueous solution: ab initio QM/MM MD simulations.
Armunanto R; Schwenk CF; Tran HT; Rode BM
J Am Chem Soc; 2004 Mar; 126(8):2582-7. PubMed ID: 14982468
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]