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Items: 1 to 20 of 326

1.

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction.

Wu T, Werner HJ, Manthe U.

J Chem Phys. 2006 Apr 28;124(16):164307.

PMID:
16674135
2.

Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3.

Nyman G, van Harrevelt R, Manthe U.

J Phys Chem A. 2007 Oct 18;111(41):10331-7. Epub 2007 Jun 5.

PMID:
17547382
3.
4.

Accurate quantum calculations of the reaction rates for H/D+CH4.

van Harrevelt R, Nyman G, Manthe U.

J Chem Phys. 2007 Feb 28;126(8):084303.

PMID:
17343444
5.

Full-dimensional quantum reaction rate calculations for H + CH(4) → H(2) + CH(3) on a recent potential energy surface.

Schiffel G, Manthe U, Nyman G.

J Phys Chem A. 2010 Sep 16;114(36):9617-22. doi: 10.1021/jp911880u.

PMID:
20518477
6.

A transition state wave packet study of the H+CH4 reaction.

Zhang L, Lu Y, Lee SY, Zhang DH.

J Chem Phys. 2007 Dec 21;127(23):234313.

PMID:
18154388
8.

Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.

Andersson S, Nyman G, Arnaldsson A, Manthe U, Jónsson H.

J Phys Chem A. 2009 Apr 23;113(16):4468-78. doi: 10.1021/jp811070w.

PMID:
19275158
9.

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction.

Zhou Y, Fu B, Wang C, Collins MA, Zhang DH.

J Chem Phys. 2011 Feb 14;134(6):064323. doi: 10.1063/1.3552088.

PMID:
21322696
10.

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Suleimanov YV, Collepardo-Guevara R, Manolopoulos DE.

J Chem Phys. 2011 Jan 28;134(4):044131. doi: 10.1063/1.3533275.

PMID:
21280711
11.

Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential.

Remmert SM, Banks ST, Clary DC.

J Phys Chem A. 2009 Apr 23;113(16):4255-64. doi: 10.1021/jp810803k.

PMID:
19254017
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15.

Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(3P,1D) + H2 system.

Garashchuk S, Rassolov VA, Schatz GC.

J Chem Phys. 2006 Jun 28;124(24):244307.

PMID:
16821977
18.

Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions.

Netzloff HM, Collins MA, Gordon MS.

J Chem Phys. 2006 Apr 21;124(15):154104.

PMID:
16674215
19.

Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 + Pt(111).

Crespos C, Meyer HD, Mowrey RC, Kroes GJ.

J Chem Phys. 2006 Feb 21;124(7):74706.

PMID:
16497069
20.

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