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Publicacións

2025

Manganese(I)-Catalyzed Enantioselective Alkylation To Access P-Stereogenic Phosphines
B. Wan, M. Castiñeira Reis, T.-F. Ramspoth, S.R. Harutyunyan

Manganese(I)-Catalyzed Highly Enantioselective Synthesis of Aziridine Phosphines
C. Ni, T.-F. Ramspoth, M. Castiñeira Reis, S.R. Harutyunyan

Crystallization of n-Alkanes under Anisotropic Nanoconfinement in Lipid Bilayers
A. Wurl, M. Ott, C. Schwieger, T.M. Ferreira

2024

Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets
A.M. Parameswaran, A. Fernández-Ramos, D.G. Truhlar

Comprehensive Computational Automated Search of Barrierless Reactions Leading to the Formation of Benzene and Other C6-Membered Rings
M. Castiñeira, E. Matínez-Núñez, A. Fernández-Ramos

Grignard Reagent Addition to Pyridinium Salts: A Catalytic Approach to Chiral 1,4-Dihydropyridines
S. Somprasong, M. Castiñeira Reis, S. R. Harutyunyan

Unraveling the Catalytic Mechanism of β‑Cyclodextrinin the Vitamin D Formation
D. Ferro-Costas, P.A. Sánchez-Murcia, A. Fernández-Ramos

Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
R. Meana-Pañeda, J. Zheng, J.L. Bao, S. Zhang, B.J. Lynch, J.C. Corchado, Y.-Y. Chuang, P.L. Fast, W.-P. Hu, Y.-P. Liu, G.C. Lynch, K.A. Nguyen, C.F. Jackels, A. Fernández-Ramos, B.A. Ellingson, V.S. Melissas, J. Villà, I. Rossi, E.L. Coitiño, J. Pu, T.V. Albu, R.M. Zhang, X. Xu, A. Ratkiewicz, R. Steckler, B.C. Garrett, A.D. Isaacson, D.G. Truhlar

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
D. González, A. Canosa, E. Martínez-Núñez, A. Fernández-Ramos, B. Ballesteros, M. Agúndez, J. Cernicharo, E. Jiménez

Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
T.-H. Thi Le, D. Ferro-Costas, A. Fernández-Ramos, M.A. Ortuño