Emilio Martinez-Nunez - Search Results

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

Panadés-Barrueta RL, Duflot D, Soto J, Martínez-Núñez E, Peláez D. Panadés-Barrueta RL, et al. Among authors: martinez nunez e. Chemphyschem. 2024 Apr 25:e202301001. doi: 10.1002/cphc.202301001. Online ahead of print. Chemphyschem. 2024. PMID: 38662437

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.

González D, Canosa A, Martínez-Núñez E, Fernández-Ramos A, Ballesteros B, Agúndez M, Cernicharo J, Jiménez E. González D, et al. Among authors: martinez nunez e. Phys Chem Chem Phys. 2024 Jan 24;26(4):3632-3646. doi: 10.1039/d3cp04944b. Phys Chem Chem Phys. 2024. PMID: 38224163

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.

Ballotta B, Martínez-Núñez E, Rampino S, Barone V. Ballotta B, et al. Among authors: martinez nunez e. Phys Chem Chem Phys. 2023 Aug 30;25(34):22840-22850. doi: 10.1039/d3cp02571c. Phys Chem Chem Phys. 2023. PMID: 37584420

Gas-phase formation of glycolonitrile in the interstellar medium.

Guerrero-Méndez L, Lema-Saavedra A, Jiménez E, Fernández-Ramos A, Martínez-Núñez E. Guerrero-Méndez L, et al. Among authors: martinez nunez e. Phys Chem Chem Phys. 2023 Aug 9;25(31):20988-20996. doi: 10.1039/d3cp02379f. Phys Chem Chem Phys. 2023. PMID: 37503548

Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations.

García-Andrade X, García Tahoces P, Pérez-Ríos J, Martínez Núñez E. García-Andrade X, et al. Among authors: martinez nunez e. J Phys Chem A. 2023 Mar 16;127(10):2274-2283. doi: 10.1021/acs.jpca.2c08340. Epub 2023 Mar 6. J Phys Chem A. 2023. PMID: 36877614 Free PMC article.

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

Garay-Ruiz D, Álvarez-Moreno M, Bo C, Martínez-Núñez E. Garay-Ruiz D, et al. Among authors: martinez nunez e. ACS Phys Chem Au. 2022 Feb 4;2(3):225-236. doi: 10.1021/acsphyschemau.1c00051. eCollection 2022 May 25. ACS Phys Chem Au. 2022. PMID: 36855573 Free PMC article.

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. González D, et al. Among authors: martinez nunez e. Phys Chem Chem Phys. 2022 Oct 5;24(38):23593-23601. doi: 10.1039/d2cp03414j. Phys Chem Chem Phys. 2022. PMID: 36134502 Free article.

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

Carrascosa E, Bull JN, Martínez-Núñez E, Scholz MS, Buntine JT, Bieske EJ. Carrascosa E, et al. Among authors: martinez nunez e. J Am Soc Mass Spectrom. 2021 Dec 1;32(12):2842-2851. doi: 10.1021/jasms.1c00264. Epub 2021 Nov 17. J Am Soc Mass Spectrom. 2021. PMID: 34787413 Free PMC article.

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

Pérez-Tabero S, Fernández B, Cabaleiro-Lago EM, Martínez-Núñez E, Vázquez SA. Pérez-Tabero S, et al. Among authors: martinez nunez e. J Chem Theory Comput. 2021 Sep 14;17(9):5556-5567. doi: 10.1021/acs.jctc.1c00365. Epub 2021 Aug 23. J Chem Theory Comput. 2021. PMID: 34424696 Free PMC article.

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

Martínez-Núñez E, Barnes GL, Glowacki DR, Kopec S, Peláez D, Rodríguez A, Rodríguez-Fernández R, Shannon RJ, Stewart JJP, Tahoces PG, Vazquez SA. Martínez-Núñez E, et al. J Comput Chem. 2021 Oct 30;42(28):2036-2048. doi: 10.1002/jcc.26734. Epub 2021 Aug 13. J Comput Chem. 2021. PMID: 34387374 Free article.

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