348 related articles for article (PubMed ID: 17637977)
1. Ab initio molecular dynamics study of the hydrolysis reaction of diborane.
Di Pietro E; Cardini G; Schettino V
Phys Chem Chem Phys; 2007 Aug; 9(29):3857-63. PubMed ID: 17637977
[TBL] [Abstract][Full Text] [Related]
2. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
3. The effects of water on beta-D-xylose condensation reactions.
Dong H; Nimlos MR; Himmel ME; Johnson DK; Qian X
J Phys Chem A; 2009 Jul; 113(30):8577-85. PubMed ID: 19572686
[TBL] [Abstract][Full Text] [Related]
4. Theoretical study of the neutral hydrolysis of hydrogen isocyanate in aqueous solution via assisted-concerted mechanisms.
Tolosa Arroyo S; Hidalgo Garcia A; Sansón Martín JA
J Phys Chem A; 2009 Mar; 113(9):1858-63. PubMed ID: 19209882
[TBL] [Abstract][Full Text] [Related]
5. Ab initio QM/MM dynamics of H3O+ in water.
Intharathep P; Tongraar A; Sagarik K
J Comput Chem; 2006 Nov; 27(14):1723-32. PubMed ID: 16903001
[TBL] [Abstract][Full Text] [Related]
6. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
Park S; Odelius M; Gaffney KJ
J Phys Chem B; 2009 Jun; 113(22):7825-35. PubMed ID: 19435307
[TBL] [Abstract][Full Text] [Related]
7. Mechanisms of formation of 8-oxoguanine due to reactions of one and two OH* radicals and the H2O2 molecule with guanine: A quantum computational study.
Jena NR; Mishra PC
J Phys Chem B; 2005 Jul; 109(29):14205-18. PubMed ID: 16852784
[TBL] [Abstract][Full Text] [Related]
8. The mechanism of formamide hydrolysis in water from ab initio calculations and simulations.
Gorb L; Asensio A; Tuñón I; Ruiz-López MF
Chemistry; 2005 Nov; 11(22):6743-53. PubMed ID: 16130156
[TBL] [Abstract][Full Text] [Related]
9. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
[TBL] [Abstract][Full Text] [Related]
10. Two-way effects between hydrogen bond and intramolecular resonance effect: an ab initio study on complexes of formamide and its derivatives with water.
Liu T; Li H; Huang MB; Duan Y; Wang ZX
J Phys Chem A; 2008 Jun; 112(24):5436-47. PubMed ID: 18503289
[TBL] [Abstract][Full Text] [Related]
11. The B-H...H-P dihydrogen bonding in ion pair complexes [(CF(3))(3)BH(-)][HPH(3-n)(Me)(n)(+)] (n = 0-3) and its implication in H(2) elimination and activation reactions.
Gao S; Wu W; Mo Y
J Phys Chem A; 2009 Jul; 113(28):8108-17. PubMed ID: 19555090
[TBL] [Abstract][Full Text] [Related]
12. The boron-boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding.
Alkorta I; Soteras I; Elguero J; Del Bene JE
Phys Chem Chem Phys; 2011 Aug; 13(31):14026-32. PubMed ID: 21698334
[TBL] [Abstract][Full Text] [Related]
13. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.
Karthikeyan S; Singh JN; Park M; Kumar R; Kim KS
J Chem Phys; 2008 Jun; 128(24):244304. PubMed ID: 18601329
[TBL] [Abstract][Full Text] [Related]
14. Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation.
Takahashi H; Ohno H; Yamauchi T; Kishi R; Furukawa S; Nakano M; Matubayasi N
J Chem Phys; 2008 Feb; 128(6):064507. PubMed ID: 18282056
[TBL] [Abstract][Full Text] [Related]
15. Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)n.
Siu CK; Liu ZF
Chemistry; 2002 Jul; 8(14):3177-86. PubMed ID: 12203347
[TBL] [Abstract][Full Text] [Related]
16. Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane.
Nguyen VS; Swinnen S; Leszczynski J; Nguyen MT
Phys Chem Chem Phys; 2011 Apr; 13(14):6649-56. PubMed ID: 21384002
[TBL] [Abstract][Full Text] [Related]
17. Transport processes at alpha-quartz-water interfaces: insights from first-principles molecular dynamics simulations.
Adeagbo WA; Doltsinis NL; Klevakina K; Renner J
Chemphyschem; 2008 May; 9(7):994-1002. PubMed ID: 18404743
[TBL] [Abstract][Full Text] [Related]
18. Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis.
Tavernelli I; Gaigeot MP; Vuilleumier R; Stia C; Hervé du Penhoat MA; Politis MF
Chemphyschem; 2008 Oct; 9(14):2099-103. PubMed ID: 18792898
[TBL] [Abstract][Full Text] [Related]
19. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems.
Hodak M; Lu W; Bernholc J
J Chem Phys; 2008 Jan; 128(1):014101. PubMed ID: 18190179
[TBL] [Abstract][Full Text] [Related]
20. The coordination of uranyl in water: a combined quantum chemical and molecular simulation study.
Hagberg D; Karlström G; Roos BO; Gagliardi L
J Am Chem Soc; 2005 Oct; 127(41):14250-6. PubMed ID: 16218619
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
