| Unified model for the ultrafast decay of pyrimidine nucleobases M Merchan, R Gonzalez-Luque, T Climent, L Serrano-Andres, ... The Journal of Physical Chemistry B 110 (51), 26471-26476, 2006 | 297 | 2006 |
| The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems D Peláez, HD Meyer The Journal of Chemical Physics 138 (1), 2013 | 128 | 2013 |
| The ground and excited state potential energy surfaces of nitromethane related to its dissociation dynamics after excitation at 193 nm JF Arenas, JC Otero, D Peláez, J Soto The Journal of chemical physics 119 (15), 7814-7823, 2003 | 81 | 2003 |
| AutoMeKin2021: An open-source program for automatedreaction discovery SAV Emilio Martínez-Núñez, George L. Barnes, David R. Glowacki, Sabine Kopec ... Journal of Computational Chemistry 42 (28), 2036-2048, 2021 | 71 | 2021 |
| Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies F Bouakline, SC Althorpe, D Peláez Ruiz The Journal of chemical physics 128 (12), 2008 | 65 | 2008 |
| Role of surface crossings in the photochemistry of nitromethane JF Arenas, JC Otero, D Peláez, J Soto The Journal of chemical physics 122 (8), 2005 | 64 | 2005 |
| Entangled photonic-nuclear molecular dynamics of LiF in quantum optical cavities JF Triana, D Peláez, JL Sanz-Vicario The Journal of Physical Chemistry A 122 (8), 2266-2278, 2018 | 57 | 2018 |
| 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 … J Soto, JF Arenas, JC Otero, D Pelaez The Journal of Physical Chemistry A 110 (26), 8221-8226, 2006 | 52 | 2006 |
| Approach to the atmospheric chemistry of methyl nitrate and methylperoxy nitrite. Chemical mechanisms of their formation and decomposition reactions in the gas phase JF Arenas, FJ Avila, JC Otero, D Peláez, J Soto The Journal of Physical Chemistry A 112 (2), 249-255, 2008 | 44 | 2008 |
| Photodissociation mechanism of methyl nitrate. A study with the multistate second-order multiconfigurational perturbation theory J Soto, D Peláez, JC Otero, FJ Avila, JF Arenas Physical Chemistry Chemical Physics 11 (15), 2631-2639, 2009 | 43 | 2009 |
| Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane JF Arenas, JC Otero, D Peláez, J Soto, L Serrano-Andrés The Journal of chemical physics 121 (9), 4127-4132, 2004 | 43 | 2004 |
| A complete active space self-consistent field study of the photochemistry of nitrosamine D Peláez, JF Arenas, JC Otero, J Soto The Journal of chemical physics 125 (16), 2006 | 40 | 2006 |
| CASPT2 study of the decomposition of nitrosomethane and its tautomerization reactions in the ground and low-lying excited states JF Arenas, JC Otero, D Peláez, J Soto The Journal of Organic Chemistry 71 (3), 983-991, 2006 | 40 | 2006 |
| The MCTDH package HD Meyer, GA Worth, MH Beck, A Jäckle, U Manthe, M Ehara, A Raab, ... Version 8, 2007, 2002 | 39 | 2002 |
| Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2-complex D Peláez, K Sadri, HD Meyer Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 119, 42-51, 2014 | 38 | 2014 |
| Understanding complex surface‐enhanced Raman scattering, using quantum chemical calculations JF Arenas, J Soto, D Pelaez, DJ Fernandez, JC Otero International journal of quantum chemistry 104 (5), 681-694, 2005 | 38 | 2005 |
| Dependence of N-Nitrosodimethylamine Photodecomposition on the Irradiation Wavelength: Excitation to the S2 State as a Doorway to the Dimethylamine … D Peláez, JF Arenas, JC Otero, J Soto The Journal of Organic Chemistry 72 (13), 4741-4749, 2007 | 37 | 2007 |
| Photodissociation mechanism of nitramide: A CAS-SCF and MS-CASPT2 study JF Arenas, JC Otero, D Pelaez, J Soto The Journal of Physical Chemistry A 109 (32), 7172-7180, 2005 | 37 | 2005 |
| DFT and CASPT2 study of two thermal reactions of nitromethane: C–N bond cleavage and nitro-to-nitrite isomerization. An example of the inverse symmetry breaking deficiency in … JF Arenas, SP Centeno, I López-Tocón, D Peláez, J Soto Journal of Molecular Structure: THEOCHEM 630 (1-3), 17-23, 2003 | 37 | 2003 |
| An MS-CASPT2 study of the photodecomposition of 4-methoxyphenyl azide: role of internal conversion and intersystem crossing D Aranda, FJ Avila, I López-Tocón, JF Arenas, JC Otero, J Soto Physical Chemistry Chemical Physics 20 (11), 7764-7771, 2018 | 35 | 2018 |
Juan Carlos OteroDepartamento de Química Física, University of malaga, Universidad de MálagaVerified email at uma.es
