Emilio Martinez-Nunez
Title
Cited by
Cited by
Year
An automated method to find transition states using chemical dynamics simulations
E Martínez‐Núñez
Journal of computational chemistry 36 (4), 222-234, 2015
902015
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
732007
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
702001
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
642000
An automated transition state search using classical trajectories initialized at multiple minima
E Martínez-Núñez
Physical Chemistry Chemical Physics 17 (22), 14912-14921, 2015
622015
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
522000
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
512005
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
502012
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
442009
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
442005
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
432005
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
382017
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
362008
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
352007
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
322002
Acceleration of classical mechanics by phase space constraints
E Martínez-Núñez, DV Shalashilin
Journal of chemical theory and computation 2 (4), 912-919, 2006
292006
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
272007
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
262004
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
262003
Dissociation of difluoroethylenes. I. Global potential energy surface, RRKM, and VTST calculations
J Gonzalez-Vazquez, A Fernandez-Ramos, E Martínez-Núñez, ...
The Journal of Physical Chemistry A 107 (9), 1389-1397, 2003
252003
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Articles 1–20