| An automated method to find transition states using chemical dynamics simulations E Martínez‐Núñez Journal of computational chemistry 36 (4), 222-234, 2015 | 212 | 2015 |
| An automated transition state search using classical trajectories initialized at multiple minima E Martínez-Núñez Physical Chemistry Chemical Physics 17 (22), 14912-14921, 2015 | 150 | 2015 |
| An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis JA Varela, SA Vázquez, E Martínez-Núñez Chemical science 8 (5), 3843-3851, 2017 | 101 | 2017 |
| Chemical dynamics simulations of CO2 scattering off a fluorinated self-assembled monolayer surface E Martínez-Núñez, A Rahaman, WL Hase The Journal of Physical Chemistry C 111 (1), 354-364, 2007 | 85 | 2007 |
| DFT conformational study of cysteine in gas phase and aqueous solution A Fernandez-Ramos, E Cabaleiro-Lago, JM Hermida-Ramon, ... Journal of Molecular Structure: THEOCHEM 498 (1-3), 191-200, 2000 | 77 | 2000 |
| Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry T Cusati, G Granucci, E Martínez-Núñez, F Martini, M Persico, S Vázquez The Journal of Physical Chemistry A 116 (1), 98-110, 2012 | 76 | 2012 |
| AutoMeKin2021: An open‐source program for automated reaction discovery E Martínez‐Núñez, GL Barnes, DR Glowacki, S Kopec, D Peláez, ... Journal of computational chemistry 42 (28), 2036-2048, 2021 | 72 | 2021 |
| Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Polynomial Approach E Martínez-Núñez, AJC Varandas The Journal of Physical Chemistry A 105 (24), 5923-5932, 2001 | 72 | 2001 |
| tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics A Rodríguez, R Rodríguez‐Fernández, S A. Vázquez, G L. Barnes, ... Journal of Computational Chemistry 39 (23), 1922-1930, 2018 | 65 | 2018 |
| Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study EM Cabaleiro-Lago, JM Hermida-Ramón, A Pena-Gallego, ... Journal of Molecular Structure: THEOCHEM 498 (1-3), 21-28, 2000 | 61 | 2000 |
| Quasiclassical trajectory study of the F+ CH4 reaction dynamics on a dual-level interpolated potential energy surface JF Castillo, FJ Aoiz, L Banares, E Martinez-Nunez, A Fernandez-Ramos, ... The Journal of Physical Chemistry A 109 (38), 8459-8470, 2005 | 59 | 2005 |
| Quasiclassical dynamics simulation of the collision-induced dissociation of Cr (CO) 6+ with Xe E Martínez-Núñez, A Fernández-Ramos, SA Vázquez, J Marques, M Xue, ... The Journal of chemical physics 123 (15), 2005 | 57 | 2005 |
| Dynamics of CO2 Scattering off a Perfluorinated Self-Assembled Monolayer. Influence of the Incident Collision Energy, Mass Effects, and Use of Different Surface … JJ Nogueira, SA Vázquez, OA Mazyar, WL Hase, BG Perkins Jr, ... The Journal of Physical Chemistry A 113 (16), 3850-3865, 2009 | 52 | 2009 |
| Trajectory Dynamics Study of the Ar + CH4 Dissociation Reaction at High Temperatures: the Importance of Zero-Point-Energy Effects JMC Marques, E Martinez-Nuñez, A Fernandez-Ramos, SA Vázquez The Journal of Physical Chemistry A 109 (24), 5415-5423, 2005 | 47 | 2005 |
| A Trajectory-Based Method to Explore Reactions Mechanisms SA Vázquez, XL Otero, E Martinez-Nunez Molecules 23 (12), 3156, 2018 | 42 | 2018 |
| On the gas phase fragmentation of protonated uracil: a statistical perspective ER Molina, JY Salpin, R Spezia, E Martinez-Nunez Physical Chemistry Chemical Physics 18 (22), 14980-14990, 2016 | 42 | 2016 |
| Influence of multiple conformations and paths on rate constants and product branching ratios. thermal decomposition of 1-propanol radicals D Ferro-Costas, E Martínez-Núñez, J Rodríguez-Otero, E Cabaleiro-Lago, ... The Journal of Physical Chemistry A 122 (21), 4790-4800, 2018 | 41 | 2018 |
| The role of aromaticity in the planarity of lumiflavin J Rodríguez-Otero, E Martínez-Núñez, A Peña-Gallego, SA Vázquez The Journal of Organic Chemistry 67 (18), 6347-6352, 2002 | 41 | 2002 |
| Chemical dynamics simulations of energy transfer in collisions of protonated peptide− ions with a perfluorinated alkylthiol self-assembled monolayer surface L Yang, OA Mazyar, U Lourderaj, J Wang, MT Rodgers, E Martínez-Núñez, ... The Journal of Physical Chemistry C 112 (25), 9377-9386, 2008 | 39 | 2008 |
| Inelastic scattering dynamics of Ar from a perfluorinated self-assembled monolayer surface SA Vazquez, JR Morris, A Rahaman, OA Mazyar, G Vayner, SV Addepalli, ... The Journal of Physical Chemistry A 111 (49), 12785-12794, 2007 | 37 | 2007 |
Antonio Fernandez-RamosProfessor of Physical Chemistry, University of Santiago de CompostelaVerified email at usc.es