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Items: 1 to 20 of 177

1.

A high-level ab initio study of the N2 + N2 reaction channel.

Pacifici L, Verdicchio M, Lago NF, Lombardi A, Costantini A.

J Comput Chem. 2013 Dec 5;34(31):2668-76. doi: 10.1002/jcc.23415.

PMID:
24037708
2.

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.

PMID:
21693862
3.

Quantum-mechanical study of the collision dynamics of O2(3Sigma(g)-) + O2(3Sigma(g)-) on a new ab initio potential energy surface.

Pérez-Ríos J, Bartolomei M, Campos-Martínez J, Hernández MI, Hernández-Lamoneda R.

J Phys Chem A. 2009 Dec 31;113(52):14952-60. doi: 10.1021/jp905045b.

PMID:
20028175
4.

A new ab initio potential energy surface for the collisional excitation of O2 by H2.

Kalugina Y, Alpizar OD, Stoecklin T, Lique F.

Phys Chem Chem Phys. 2012 Dec 21;14(47):16458-66. doi: 10.1039/c2cp42212c.

PMID:
23131827
5.

A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2.

Spielfiedel A, Senent ML, Kalugina Y, Scribano Y, Balança C, Lique F, Feautrier N.

J Chem Phys. 2015 Jul 14;143(2):024301. doi: 10.1063/1.4923440.

PMID:
26178099
6.

Global ab initio potential energy surface for the O2((3)Σ(g)(-)) + N2((1)Σ(g)(-)) interaction. Applications to the collisional, spectroscopic, and thermodynamic properties of the complex.

Bartolomei M, Carmona-Novillo E, Hernández MI, Campos-Martínez J, Moszyński R.

J Phys Chem A. 2014 Aug 21;118(33):6584-94. doi: 10.1021/jp503182h.

PMID:
24824559
7.

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

Huang X, Braams BJ, Bowman JM, Kelly RE, Tennyson J, Groenenboom GC, van der Avoird A.

J Chem Phys. 2008 Jan 21;128(3):034312. doi: 10.1063/1.2822115.

PMID:
18205503
8.

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.

Denis-Alpizar O, Kalugina Y, Stoecklin T, Vera MH, Lique F.

J Chem Phys. 2013 Dec 14;139(22):224301. doi: 10.1063/1.4833676.

PMID:
24329062
9.
10.

Global ab initio ground-state potential energy surface of N4.

Paukku Y, Yang KR, Varga Z, Truhlar DG.

J Chem Phys. 2013 Jul 28;139(4):044309. doi: 10.1063/1.4811653. Erratum in: J Chem Phys. 2014 Jan 7;140(1):019903.

PMID:
23901982
11.

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.

Monge-Palacios M, Rangel C, Espinosa-Garcia J.

J Chem Phys. 2013 Feb 28;138(8):084305. doi: 10.1063/1.4792719.

PMID:
23464149
12.
13.

Modeling the global potential energy surface of the N + N2 reaction from ab initio data.

Garcia E, Saracibar A, Gómez-Carrasco S, Laganà A.

Phys Chem Chem Phys. 2008 May 14;10(18):2552-8. doi: 10.1039/b800593a.

PMID:
18446256
14.

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl.

Sharma AR, Braams BJ, Carter S, Shepler BC, Bowman JM.

J Chem Phys. 2009 May 7;130(17):174301. doi: 10.1063/1.3120607.

PMID:
19425770
15.

Ab initio wavenumber accurate spectroscopy: 1CH2 and HCN vibrational levels on automatically generated IMLS potential energy surfaces.

Dawes R, Wagner AF, Thompson DL.

J Phys Chem A. 2009 Apr 23;113(16):4709-21. doi: 10.1021/jp900409r.

PMID:
19371124
16.

Ab initio calculations of the lowest electronic states in the CuNO system.

Krishna BM, Marquardt R.

J Chem Phys. 2012 Jun 28;136(24):244303. doi: 10.1063/1.4728155.

PMID:
22755570
17.

Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.

Chao SW, Li AH, Chao SD.

J Comput Chem. 2009 Sep;30(12):1839-49. doi: 10.1002/jcc.21185.

PMID:
19090563
18.

Ab initio potential energy surface and intermolecular vibrations of the naphthalene-argon van der Waals complex.

Makarewicz J.

J Chem Phys. 2011 Feb 14;134(6):064322. doi: 10.1063/1.3555765.

PMID:
21322695
19.

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
20.

Rovibrational energy transfer in the He-C3 collision: potential energy surface and bound states.

Denis-Alpizar O, Stoecklin T, Halvick P.

J Chem Phys. 2014 Feb 28;140(8):084316. doi: 10.1063/1.4866839.

PMID:
24588178
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