Peláez D - Search Results

1

Quantum and classical molecular dynamics for H atom scattering from graphene.

Shi L, Schröder M, Meyer HD, Peláez D, Wodtke AM, Golibrzuch K, Schönemann AM, Kandratsenka A, Gatti F. Shi L, et al. Among authors: pelaez d. J Chem Phys. 2023 Nov 21;159(19):194102. doi: 10.1063/5.0176655. J Chem Phys. 2023. PMID: 37965999

2

Photodissociation mechanism of nitramide: a CAS-SCF and MS-CASPT2 study.

Arenas JF, Otero JC, Pelaez D, Soto J. Arenas JF, et al. Among authors: pelaez d. J Phys Chem A. 2005 Aug 18;109(32):7172-80. doi: 10.1021/jp058100k. J Phys Chem A. 2005. PMID: 16834081

3

Dependence of N-nitrosodimethylamine photodecomposition on the irradiation wavelength: excitation to the s(2) state as a doorway to the dimethylamine radical ground-state chemistry.

Peláez D, Arenas JF, Otero JC, Soto J. Peláez D, et al. J Org Chem. 2007 Jun 22;72(13):4741-9. doi: 10.1021/jo070399a. Epub 2007 May 22. J Org Chem. 2007. PMID: 17516679

4

Approach to the atmospheric chemistry of methyl nitrate and methylperoxy nitrite. Chemical mechanisms of their formation and decomposition reactions in the gas phase.

Arenas JF, Avila FJ, Otero JC, Pelaez D, Soto J. Arenas JF, et al. Among authors: pelaez d. J Phys Chem A. 2008 Jan 17;112(2):249-55. doi: 10.1021/jp075546n. Epub 2007 Dec 18. J Phys Chem A. 2008. PMID: 18085754

5

CASPT2 study of the decomposition of nitrosomethane and its tautomerization reactions in the ground and low-lying excited states.

Arenas JF, Otero JC, Peláez D, Soto J. Arenas JF, et al. Among authors: pelaez d. J Org Chem. 2006 Feb 3;71(3):983-91. doi: 10.1021/jo051897r. J Org Chem. 2006. PMID: 16438510

6

Effect of an S1/S0 conical intersection on the chemistry of nitramide in its ground state. A comparative CASPT2 study of the nitro-nitrite isomerization reactions in nitramide and nitromethane.

Soto J, Arenas JF, Otero JC, Pelaez D. Soto J, et al. Among authors: pelaez d. J Phys Chem A. 2006 Jul 6;110(26):8221-6. doi: 10.1021/jp0617219. J Phys Chem A. 2006. PMID: 16805510

7

The multigrid POTFIT (MGPF) method: grid representations of potentials for quantum dynamics of large systems.

Peláez D, Meyer HD. Peláez D, et al. J Chem Phys. 2013 Jan 7;138(1):014108. doi: 10.1063/1.4773021. J Chem Phys. 2013. PMID: 23298029

8

Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2(-) complex.

Peláez D, Sadri K, Meyer HD. Peláez D, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Feb 5;119:42-51. doi: 10.1016/j.saa.2013.05.008. Epub 2013 May 21. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 23831046

We have made use of the Multiconfiguration Time-Dependent Hartree method in conjunction with both an analytical and a numerical representation of the Kinetic Energy Operator and the newly developed Multigrid POTFIT [D. Pelaez, H.-D. Meyer, J. Chem. Phys. 138 …

We have made use of the Multiconfiguration Time-Dependent Hartree method in conjunction with both an analytical and a numerical representati …

9

Low-rank sum-of-products finite-basis-representation (SOP-FBR) of potential energy surfaces.

Panadés-Barrueta RL, Peláez D. Panadés-Barrueta RL, et al. Among authors: pelaez d. J Chem Phys. 2020 Dec 21;153(23):234110. doi: 10.1063/5.0027143. J Chem Phys. 2020. PMID: 33353311

10

A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.

Soto J, Peláez D, Otero JC. Soto J, et al. Among authors: pelaez d. J Chem Phys. 2021 Jan 28;154(4):044307. doi: 10.1063/5.0033181. J Chem Phys. 2021. PMID: 33514099

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