Group members

Emilio Martínez Núñez

Senior University Lecturer

emilio.nunez@usc.es

Research profiles

Profile

BSc in Chemistry at the University of Santiago de Compostela (USC, 1994), PhD in Chemistry at USC (1999).

Research visits: Varandas (Coimbra, Portugal), Persico (Pisa, Italy), Shalashilin (Leeds, UK) and Hase (Texas Tech, USA).

“Ramón y Cajal” researcher from 2001-2006. Appointed “Profesor Titular” in 2007.

Visiting Professor at University of Leeds (2013) and Université de Lille (2018).

My research is focussed on the development of theoretical models to study chemical reactions. See the publications for details.

Over the last years I’ve been involved in the Automated discovery of reaction Mechanisms and Kinetics: https://rxnkin.usc.es/index.php/AutoMeKin

Research Areas

Publications

2022

Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)

González, D., Lema-Saavedra, A., Espinosa, S., Martínez-Núñez, E., Fernández-Ramos, A., Canosa, A., Ballesteros, B., & Jiménez, E.

2022

New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

Garay-Ruiz, D., Álvarez-Moreno, M., Bo, C., & Martínez-Núñez, E.

2021

AutoMeKin2021: An open-source program for automated reaction discovery

E Martínez-Nuñez, G.L. Barnes, D.R. Glowacki, S. Kopec, D. Pelaez, A. Rodriguez, R. Rodriguez-Fernandez, R.J. Shannon, J.J.P. Stewart, P.G. Tahoces, S.A. Vazquez,

2021

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations.

Shannon, R. J., Martínez-Núñez, E., Shalashilin, D. V., & Glowacki, D. R.

2021

Photoisomerization of Linear and Stacked Isomers of a Charged Styryl Dye: A Tandem Ion Mobility Study.

Carrascosa, E., Bull, J. N., Martínez-Núñez, E., Scholz, M. S., Buntine, J. T., & Bieske, E. J.

2021

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.

Pérez-Tabero, S., Fernández, B., Cabaleiro-Lago, E. M., Martínez-Núñez, E., & Vázquez, S. A.

2020

Editorial: Application of Optimization Algorithms in Chemistry

Marques, J. M. C., Martínez-Núñez, E., & Hase, W. L.

2020

Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A -band.

Murillo-Sánchez, M. L., González-Vázquez, J., Corrales, M. E., De Nalda, R., Martínez-Núñez, E., García-Vela, A., & Bañares, L.

2020

A táboa periódica na era do » machine learning ».

Martinez Nuñez, E.

2019

vdW-TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces.

Kopec, S., Martínez-Núñez, E., Soto, J., & Peláez, D.

2019

Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations.

Panadés-Barrueta, R. L., Martínez-Núñez, E., & Peláez, D.

2019

L -Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations.

Macaluso, V., Scuderi, D., Crestoni, M. E., Fornarini, S., Corinti, D., Dalloz, E., Martinez-Nunez, E., Hase, W. L., & Spezia, R.

2019

Enhancing Automated Reaction Discovery with Boxed Molecular Dynamics in Energy Space.

Shannon, R. J., Glowacki, D. R., Martínez‐Núñez, E., Jara‐Toro, R. A., & Pino, G. A.

2018

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

Aurelio Rodríguez, Roberto Rodríguez-Fernández, Saulo A. Vázquez, George L. Barnes, James J. P. Stewart, Emilio Martínez-Núñez

2018

Reply to the “Comment on «methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature»” by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo,: Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A

Siebrand, Smedarchina, Ferro-Costas, Martínez-Núñez, & Fernández-Ramos.

2018

A trajectory-based method to explore reaction mechanisms

Vázquez, S. A., Otero, X. L., & Martinez-Nunez, E.

2018

Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment

Espinosa-Garcia, J., Martinez-Nuñez, E., & Rangel, C.

2018

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.

Ferro-Costas, D., Martínez-Núñez, E., Rodríguez-Otero, J., Cabaleiro-Lago, E., Estévez, C. M., Fernández, B., Fernández-Ramos, A., & Vázquez, S. A.

2017

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

Spezia, R., Martínez-Nuñez, E., Vazquez, S., & Hase, W. L.

2017

Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate.

Wilhelm, M. J., Martínez-Núñez, E., González-Vázquez, J., Vázquez, S. A., Smith, J. M., & Dai, H.-L.

Projects

Collaborations

Illinois State University

USA

Universidad de Extremadura

Spain

Universidade de Santiago de Compostela

Spain

Universidade de Coimbra

Portugal

Universidad Autónoma de Madrid

Spain

Université Paris Saclary

France

HPCNow

Spain

Universidade de Santiago de Compostela

Spain

University of Leeds

UK

Sorbonne Université

France