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Items: 1 to 20 of 106

1.

Accurate Potential Energy Surfaces for the Three Lowest Electronic States of N(2D) + H2(X1g +) Scattering Reaction.

Wang D, Shi G, Fu L, Yin R, Ji Y.

ACS Omega. 2019 Jul 15;4(7):12167-12174. doi: 10.1021/acsomega.9b01395. eCollection 2019 Jul 31.

2.

Study of the C(3P) + OH(X2Pi) --> CO(a3Pi) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A'' and 14A'' excited states and non adiabatic couplings.

Zanchet A, Bussery-Honvault B, Jorfi M, Honvault P.

Phys Chem Chem Phys. 2009 Aug 7;11(29):6182-91. doi: 10.1039/b903829a. Epub 2009 May 26.

PMID:
19606328
3.

Global triplet potential energy surfaces for the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction.

Lin W, Varga Z, Song G, Paukku Y, Truhlar DG.

J Chem Phys. 2016 Jan 14;144(2):024309. doi: 10.1063/1.4938241.

PMID:
26772573
4.

Seams of conical intersections relevant to the quenching of OH(A(2)Σ(+)) by collisions with H2.

Dillon J, Yarkony DR.

J Phys Chem A. 2013 Aug 15;117(32):7344-55. doi: 10.1021/jp401205c. Epub 2013 Apr 19.

PMID:
23600519
5.

Globally accurate potential energy surface for the ground-state HCS(X2A') and its use in reaction dynamics.

Song YZ, Zhang LL, Gao SB, Meng QT.

Sci Rep. 2016 Nov 29;6:37734. doi: 10.1038/srep37734.

6.

Nonadiabatic quantum dynamics in O(3P)+H2→OH+H: a revisited study.

Han B, Zheng Y.

J Comput Chem. 2011 Dec;32(16):3520-5. doi: 10.1002/jcc.21940. Epub 2011 Sep 21.

PMID:
21935969
7.

Electron affinity and excited states of methylglyoxal.

Dauletyarov Y, Dixon AR, Wallace AA, Sanov A.

J Chem Phys. 2017 Jul 7;147(1):013934. doi: 10.1063/1.4982948.

PMID:
28688447
8.

An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

Zhou S, Li Z, Xie D, Lin SY, Guo H.

J Chem Phys. 2009 May 14;130(18):184307. doi: 10.1063/1.3125511.

PMID:
19449921
9.
10.
11.

Nonadiabatic Renner-Teller quantum dynamics of OH(X2Π) + H+ reactive collisions.

Gamallo P, Akpinar S, Defazio P, Petrongolo C.

Phys Chem Chem Phys. 2017 Feb 8;19(6):4454-4461. doi: 10.1039/c6cp07756k.

PMID:
28120967
12.

Study of Topological Effects Concerning the Lowest A″ and the Three A' States for the CO2(+) Ion.

Dhindhwal V, Baer M, Sathyamurthy N.

J Phys Chem A. 2016 May 19;120(19):2999-3008. doi: 10.1021/acs.jpca.5b08921. Epub 2015 Dec 9.

PMID:
26583700
13.

Born-Oppenheimer and Renner-Teller Quantum Dynamics of CH(X(2)Π) + D((2)S) Reactions on Three CHD Potential Surfaces.

Gamallo P, Akpinar S, Defazio P, Petrongolo C.

J Phys Chem A. 2015 Nov 19;119(46):11254-64. doi: 10.1021/acs.jpca.5b08891. Epub 2015 Nov 11.

PMID:
26522748
15.

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

Mok DW, Lee EP, Chau FT, Dyke JM.

J Chem Theory Comput. 2009 Mar 10;5(3):565-79. doi: 10.1021/ct800513v.

PMID:
26610223
16.

New global potential energy surfaces of the ground 3A' and 3A″ states of the O(3P) + H2 system.

Zanchet A, Menéndez M, Jambrina PG, Aoiz FJ.

J Chem Phys. 2019 Sep 7;151(9):094307. doi: 10.1063/1.5111844.

PMID:
31492055
17.
18.

Potential energy surfaces for O + O2 collisions.

Varga Z, Paukku Y, Truhlar DG.

J Chem Phys. 2017 Oct 21;147(15):154312. doi: 10.1063/1.4997169.

PMID:
29055336
19.

Ab initio potential energy surfaces and nonadiabatic interactions in the H+ +NO collision system.

Amaran S, Kumar S, Köppel H.

J Chem Phys. 2008 Mar 28;128(12):124305. doi: 10.1063/1.2894308.

PMID:
18376917

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