Publicacións (129) Publicacións de EMILIO MARTINEZ NUÑEZ Ver datos de investigación referenciados.

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2026

  1. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways

    Handbook of Electronic Structure Theory (Elsevier), pp. 485-500

  2. Revealing that the Gas-phase Reaction of CN with H2S Can Be a Source of HSCN in Interstellar Molecular Clouds

    The Astrophysical Journal, Vol. 1000, Núm. 1, pp. 34

  3. Rotational spectrum of laser-ablated mannitol: a conformational and photofragmentation study

    Physical Chemistry Chemical Physics, Vol. 28, Núm. 19, pp. 11762-11770

2025

  1. Computational insights into the chemical reaction networks of C3H6O3, C3H7O3and C2H5O2: implications for the interstellar medium

    Physical Chemistry Chemical Physics, Vol. 27, Núm. 42, pp. 22424-22433

  2. Semi-automated computational investigation of the oxidative degradation mechanisms of bisphenol A in Fenton-type processes

    Chemical Engineering Journal, Vol. 524

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. Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings

    Science Advances, Vol. 10, Núm. 37

  3. 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