Publicacións (123) Publicacións de EMILIO MARTINEZ NUÑEZ Ver datos de investigación referenciados.

2024

  1. Automatic Determination of the Non-Covalent Stable Conformations of the NO2-Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach

    ChemPhysChem, Vol. 25, Núm. 10

  2. Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 4, pp. 3632-3646

2023

  1. Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations

    Journal of Physical Chemistry A, Vol. 127, Núm. 10, pp. 2274-2283

  2. C60+C60 molecular bonding revisited and expanded

    Carbon, Vol. 213

  3. Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium

    ACS Earth and Space Chemistry, Vol. 7, Núm. 7, pp. 1467-1477

  4. Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

    Theoretical Chemistry Accounts, Vol. 142, Núm. 12

  5. Gas-phase formation of glycolonitrile in the interstellar medium

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 31, pp. 20988-20996

  6. New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 34, pp. 22840-22850

  7. Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

    ACS Earth and Space Chemistry, Vol. 7, Núm. 5, pp. 1172-1180

2022

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

    ACS Physical Chemistry Au

  2. 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

2021

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

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

  2. 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

  3. 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

  4. 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

2020

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

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

  2. Editorial: Application of Optimization Algorithms in Chemistry

    Frontiers in Chemistry

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

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

2019

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

    ChemSystemsChem, Vol. 2, Núm. 1

  2. 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