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Items: 1 to 20 of 161

1.

Ab initio molecular dynamics study of the reaction of U+ and U2+ with H2O in the gas phase: direct classical trajectory calculations.

Li P, Niu W, Tian X, Gao T, Wang H.

J Phys Chem A. 2013 May 9;117(18):3761-70. doi: 10.1021/jp4006247. Epub 2013 Apr 30.

PMID:
23631397
2.

Reaction of Np atom with H₂O in the gas phase: reaction mechanisms and ab initio molecular dynamics study.

Li P, Niu W, Gao T, Wang H.

J Mol Model. 2014 Oct;20(10):2466. doi: 10.1007/s00894-014-2466-3. Epub 2014 Oct 7.

PMID:
25287763
3.

Ab initio molecular dynamics study of the reaction between Th(+) and H(2)O.

Zhou J, Schlegel HB.

J Phys Chem A. 2010 Aug 26;114(33):8613-7. doi: 10.1021/jp912098w.

PMID:
20178353
4.

Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O <--> H2O + OH.

Uchimaru T, Chandra AK, Tsuzuki S, Sugie M, Sekiya A.

J Comput Chem. 2003 Oct;24(13):1538-48.

PMID:
12925998
5.
7.

Calculating geochemical reaction pathways--exploration of the inner-sphere water exchange mechanism in Al(H2O)6(3+)(aq) + nH2O with ab Initio calculations and molecular dynamics.

Evans RJ, Rustad JR, Casey WH.

J Phys Chem A. 2008 May 1;112(17):4125-40. doi: 10.1021/jp7116888. Epub 2008 Mar 27.

PMID:
18366199
8.

Water O-H bond activation by gas-phase plutonium atoms: reaction mechanisms and ab initio molecular dynamics study.

Li P, Niu W, Gao T, Wang H.

Chemphyschem. 2014 Oct 6;15(14):3078-88. doi: 10.1002/cphc.201402327. Epub 2014 Jul 17.

PMID:
25044793
10.

Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl.

Sheng L, Li ZS, Liu JY, Xiao JF, Sun CC.

J Comput Chem. 2004 Jan 15;25(1):72-82.

PMID:
14634995
11.
12.

Experimental and theoretical studies of H2O oxidation by neutral Ti2O4,5 clusters under visible light irradiation.

Yin S, Bernstein ER.

Phys Chem Chem Phys. 2014 Jul 21;16(27):13900-8. doi: 10.1039/c4cp00097h. Epub 2014 Jun 4.

PMID:
24898817
13.

Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.

Reha D, Valdés H, Vondrásek J, Hobza P, Abu-Riziq A, Crews B, de Vries MS.

Chemistry. 2005 Nov 18;11(23):6803-17.

PMID:
16092140
14.
15.

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.

Kulik HJ, Marzari N.

J Chem Phys. 2008 Oct 7;129(13):134314. doi: 10.1063/1.2987444.

PMID:
19045097
16.
17.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
18.

An experimental guided-ion-beam and ab initio study of the ion-molecule gas-phase reactions between Li+ ions and iso-C3H7Cl in their ground electronic state.

Lucas JM, de Andrés J, Sogas J, Albertí M, Bofill JM, Bassi D, Ascenzi D, Tosi P, Aguilar A.

J Chem Phys. 2009 Jul 14;131(2):024306. doi: 10.1063/1.3168332.

PMID:
19603990
19.

Structures and rearrangement reactions of 4-aminophenol(H2O)1+ and 3-aminophenol(H2O)1+ clusters.

Gerhards M, Jansen A, Unterberg C, Gerlach A.

J Chem Phys. 2005 Aug 15;123(7):074320.

PMID:
16229583
20.

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