Emilio Martinez-Nunez
Emilio Martinez-Nunez
Professor of Physical Chemistry
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An automated method to find transition states using chemical dynamics simulations
E Martínez‐Núñez
Journal of computational chemistry 36 (4), 222-234, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
A Trajectory-Based Method to Explore Reactions Mechanisms
SA Vázquez, XL Otero, E Martinez-Nunez
Molecules 23 (12), 3156, 2018
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
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
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
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