Emilio Martinez-Nunez
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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
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
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
An automated transition state search using classical trajectories initialized at multiple minima
E Martínez-Núñez
Physical Chemistry Chemical Physics 17 (22), 14912-14921, 2015
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
Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study
EM Cabaleiro-Lago, JM Hermida-Ramon, A Pena-Gallego, ...
Journal of Molecular Structure: THEOCHEM 498 (1-3), 21-28, 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
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
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
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
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
Quasiclassical dynamics simulation of the collision-induced dissociation of with Xe
E Martínez-Núñez, A Fernández-Ramos, SA Vázquez, JMC Marques, ...
The Journal of chemical physics 123 (15), 154311, 2005
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
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
Acceleration of classical mechanics by phase space constraints
E Martínez-Núñez, DV Shalashilin
Journal of Chemical Theory and Computation 2 (4), 912-919, 2006
Hydrogen Transfer vs Proton Transfer in 7-Hydroxy-quinoline⊙(NH3) 3: A CASSCF/CASPT2 Study
A Fernandez-Ramos, E Martinez-Nunez, SA Vazquez, MA Rios, ...
The Journal of Physical Chemistry A 111 (26), 5907-5912, 2007
Further investigation of the HCl elimination in the photodissociation of vinyl chloride at 193 nm: a direct MP2/6-31G (d, p) trajectory study
E Martınez-Núnez, SA Vázquez, FJ Aoiz, L Banares, JF Castillo
Chemical physics letters 386 (4-6), 225-232, 2004
Dissociation of difluoroethylenes. II. Direct Classical Trajectory Study of the HF elimination from 1, 2-difluoroethylene
J Gonzalez-Vazquez, E Martínez-Núñez, A Fernandez-Ramos, ...
The Journal of Physical Chemistry A 107 (9), 1398-1404, 2003
Dynamics calculations for the abstraction reaction: Thermal rate constants and kinetic isotope effects
A Fernández-Ramos, E Martınez-Núnez, JMC Marques, SA Vázquez
The Journal of chemical physics 118 (14), 6280-6288, 2003
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