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Items: 1 to 20 of 187

1.

Interpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces.

Evenhuis CR, Lin X, Zhang DH, Yarkony D, Collins MA.

J Chem Phys. 2005 Oct 1;123(13):134110.

PMID:
16223278
2.

Interpolation of diabatic potential energy surfaces.

Evenhuis CR, Collins MA.

J Chem Phys. 2004 Aug 8;121(6):2515-27.

PMID:
15281848
3.

Interpolation of multidimensional diabatic potential energy matrices.

Godsi O, Evenhuis CR, Collins MA.

J Chem Phys. 2006 Sep 14;125(10):104105.

PMID:
16999513
4.

Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces.

Fishchuk AV, Merritt JM, van der Avoird A.

J Phys Chem A. 2007 Aug 9;111(31):7262-9. Epub 2007 Jun 14.

PMID:
17567108
7.

Communications: Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity.

Zimmermann T, Vanícek J.

J Chem Phys. 2010 Jun 28;132(24):241101. doi: 10.1063/1.3451266.

PMID:
20590170
8.

Ab initio treatment of the chemical reaction precursor complex Cl(2P)-HF. 1. Three-dimensional diabatic potential energy surfaces.

Fishchuk AV, Wormer PE, van der Avoird A.

J Phys Chem A. 2006 Apr 27;110(16):5273-9.

PMID:
16623452
9.

Study of ab initio molecular data for inelastic and reactive collisions involving the H3+ quasimolecule.

Barragán P, Errea LF, Macías A, Méndez L, Rabadán I, Riera A, Lucas JM, Aguilar A.

J Chem Phys. 2004 Dec 15;121(23):11629-38.

PMID:
15634128
10.
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13.

Ab initio computed diabatic potential energy surfaces of OH-HCl.

Wormer PE, Kłos JA, Groenenboom GC, van der Avoird A.

J Chem Phys. 2005 Jun 22;122(24):244325. Erratum in: J Chem Phys. 2007 Feb 21;126(7):079902.

PMID:
16035775
14.

Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

Crittenden DL, Jordan MJ.

J Chem Phys. 2005 Jan 22;122(4):44102.

PMID:
15740230
15.

Ab initio potential energy surfaces and nonadiabatic collision dynamics in H(+)+O(2) system.

Amaran S, Kumar S.

J Chem Phys. 2008 Apr 21;128(15):154325. doi: 10.1063/1.2903420.

PMID:
18433227
16.

Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.

Ndome H, Eisfeld W.

J Chem Phys. 2012 Aug 14;137(6):064101. doi: 10.1063/1.4740248.

PMID:
22897249
17.

Quantum grow--a quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings.

Godsi O, Collins MA, Peskin U.

J Chem Phys. 2010 Mar 28;132(12):124106. doi: 10.1063/1.3364817.

PMID:
20370113
18.

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization.

Evenhuis C, Martínez TJ.

J Chem Phys. 2011 Dec 14;135(22):224110. doi: 10.1063/1.3660686.

PMID:
22168683
19.
20.

Conical intersections involving the dissociative 1pisigma* state in 9H-adenine: a quantum chemical ab initio study.

Credo Chung W, Lan Z, Ohtsuki Y, Shimakura N, Domcke W, Fujimura Y.

Phys Chem Chem Phys. 2007 May 7;9(17):2075-84. Epub 2007 Feb 26.

PMID:
17464388

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