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Results: 1 to 20 of 95

1.

Theoretical characterizations of the mechanism for the dimerization of monosilicic acid in basic solution.

Hu H, Hou H, He Z, Wang B.

Phys Chem Chem Phys. 2013 Sep 28;15(36):15027-32. doi: 10.1039/c3cp52117f.

PMID:
23921358
[PubMed]
2.

The role of water in silicate oligomerization reaction.

Trinh TT, Jansen AP, van Santen RA, Jan Meijer E.

Phys Chem Chem Phys. 2009 Jul 7;11(25):5092-9. doi: 10.1039/b819817a. Epub 2009 Mar 31.

PMID:
19562140
[PubMed - indexed for MEDLINE]
3.

Effect of counter ions on the silica oligomerization reaction.

Trinh TT, Jansen AP, van Santen RA, VandeVondele J, Meijer EJ.

Chemphyschem. 2009 Aug 3;10(11):1775-82. doi: 10.1002/cphc.200900006.

PMID:
19514041
[PubMed]
4.

The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template.

Trinh TT, Rozanska X, Delbecq F, Sautet P.

Phys Chem Chem Phys. 2012 Mar 14;14(10):3369-80. doi: 10.1039/c2cp23370c. Epub 2012 Feb 2.

PMID:
22297854
[PubMed - indexed for MEDLINE]
5.

Theoretical investigations into the nucleation of silica growth in basic solution part I--ab initio studies of the formation of trimers and tetramers.

McIntosh GJ.

Phys Chem Chem Phys. 2013 Mar 7;15(9):3155-72. doi: 10.1039/c3cp43399d. Epub 2013 Jan 22.

PMID:
23340713
[PubMed - indexed for MEDLINE]
6.

Clarifying the role of sodium in the silica oligomerization reaction.

Pavlova A, Trinh TT, van Santen RA, Meijer EJ.

Phys Chem Chem Phys. 2013 Jan 28;15(4):1123-9. doi: 10.1039/c2cp42436c.

PMID:
23223613
[PubMed]
7.

The role of hydrogen bonding in the decomposition of H₂CO₃ in water: mechanistic insights from ab initio metadynamics studies of aqueous clusters.

Galib M, Hanna G.

J Phys Chem B. 2014 Jun 5;118(22):5983-93. doi: 10.1021/jp5029195. Epub 2014 May 21.

PMID:
24814473
[PubMed - in process]
8.

Mechanism of oligomerization reactions of silica.

Trinh TT, Jansen AP, Santen RA.

J Phys Chem B. 2006 Nov 23;110(46):23099-106.

PMID:
17107150
[PubMed]
9.

A theoretical kinetic model of the temperature and pH dependent dimerization of orthosilicic acid in aqueous solution.

McIntosh GJ.

Phys Chem Chem Phys. 2012 Jan 14;14(2):996-1013. doi: 10.1039/c1cp22273b. Epub 2011 Nov 28.

PMID:
22119757
[PubMed]
10.

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 16;112(41):10386-98. doi: 10.1021/jp804715j. Epub 2008 Sep 25.

PMID:
18816037
[PubMed - indexed for MEDLINE]
11.

Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1.

Stare J, Henson NJ, Eckert J.

J Chem Inf Model. 2009 Apr;49(4):833-46. doi: 10.1021/ci800227n.

PMID:
19267473
[PubMed - indexed for MEDLINE]
12.

Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)n.

Siu CK, Liu ZF.

Chemistry. 2002 Jul 15;8(14):3177-86.

PMID:
12203347
[PubMed - indexed for MEDLINE]
13.

The hydrogen bonding and hydration of 2'-OH in adenosine and adenosine 3'-ethyl phosphate.

Acharya P, Chattopadhyaya J.

J Org Chem. 2002 Mar 22;67(6):1852-65.

PMID:
11895403
[PubMed - indexed for MEDLINE]
14.

Mechanism of a chemical classic: quantum chemical investigation of the autocatalyzed reaction of the serendipitous wöhler synthesis of urea.

Tsipis CA, Karipidis PA.

J Am Chem Soc. 2003 Feb 26;125(8):2307-18.

PMID:
12590561
[PubMed - indexed for MEDLINE]
15.

Dimerization of HNO in aqueous solution: an interplay of solvation effects, fast acid-base equilibria, and intramolecular hydrogen bonding?

Fehling C, Friedrichs G.

J Am Chem Soc. 2011 Nov 9;133(44):17912-22. doi: 10.1021/ja2075949. Epub 2011 Oct 17.

PMID:
22004536
[PubMed - indexed for MEDLINE]
16.
18.

Computer simulations of organic reactions in solution.

Jorgensen WL, Chandrasekhar J, Buckner JK, Madura JD.

Ann N Y Acad Sci. 1986;482:198-209.

PMID:
3471104
[PubMed - indexed for MEDLINE]
19.

The effect of the primary solvate shell on the mechanism of the Stöber silica synthesis. A density functional investigation.

Terleczky P, Nyulászi L.

J Phys Chem A. 2009 Feb 12;113(6):1096-104. doi: 10.1021/jp8067206.

PMID:
19128054
[PubMed]
20.

Mechanistic insights into the dissociation and decomposition of carbonic acid in water via the hydroxide route: an ab initio metadynamics study.

Galib M, Hanna G.

J Phys Chem B. 2011 Dec 22;115(50):15024-35. doi: 10.1021/jp207752m. Epub 2011 Nov 22.

PMID:
22053746
[PubMed - indexed for MEDLINE]

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