Publicacións (113)
Publicacións de EMILIO MARTINEZ NUÑEZ Ver datos de investigación

2022

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

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 38, pp. 23593-23601

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

    ACS Physical Chemistry Au

2021

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

    Journal of the American Society for Mass Spectrometry, Vol. 32, Núm. 12, pp. 2842-2851

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

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5556-5567

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

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4901-4912

  4. AutoMeKin2021: An open-source program for automated reaction discovery

    Journal of Computational Chemistry, Vol. 42, Núm. 28, pp. 2036-2048

2020

  1. Editorial: Application of Optimization Algorithms in Chemistry

    Frontiers in Chemistry

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

    Journal of Chemical Physics, Vol. 152, Núm. 1

  3. A táboa periódica na era do " machine learning "

    Boletín das ciencias, Año 33, Núm. 90, pp. 149-158

2019

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

    International Journal of Quantum Chemistry, Vol. 119, Núm. 21

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

    Frontiers in Chemistry, Vol. 7

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

    Journal of Physical Chemistry A, Vol. 123, Núm. 17, pp. 3685-3696

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

    ChemSystemsChem, Vol. 2, Núm. 1

2018

  1. 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

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 12, pp. 8355-8357

  2. A trajectory-based method to explore reaction mechanisms

    Molecules, Vol. 23, Núm. 12

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

    Journal of Computational Chemistry, Vol. 39, Núm. 23, pp. 1922-1930

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

    Journal of Physical Chemistry A, Vol. 122, Núm. 10, pp. 2626-2633

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

    Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800

2017

  1. Effect of the Metal Ion on the Enantioselectivity and Linkage Isomerization of Thiosemicarbazone Helicates

    Chemistry - A European Journal, Vol. 23, Núm. 20, pp. 4884-4892

  2. An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

    Chemical Science, Vol. 8, Núm. 5, pp. 3843-3851