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Publicaciones

2023

Gas-phase formation of glycolonitrile in the interstellar medium
L. Guerrero-Mendez, A. Lema-Saavedra, E. Jimenez, A. Fernandez-Ramos, E. Martínez-Núñez

New computational tools for chemical kinetics: the Cathedral Package
D. Ferro-Costas, A. Fernández-Ramos

Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol
W. Li, R.T. Saragi, M. Juanes, J. Demaison, N. Vogt, A. Fernández-Ramos, A. Lesarri

Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations 
S. Baweja, E. Antonelli, S. Hussain, A. Fernández-Ramos, I. Kleiner, H.V.L. Nguyen, M.E. Sanz

2022

Reaction of OH radicals with CH3NH2 in the gas phase: Experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)
D. González, A. Lema-Saavedra, S. Espinosa, E. Martínez-Núñez, A. Fernández-Ramos, A. Canosa, B. Ballesteros, E. Jiménez

An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers
D. Ferro-Costas, M.N.D.S. Cordeiro, A. Fernández-Ramos

2021

TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
D. Ferro-Costas, I. Mosquera-Lois, A. Fernández-Ramos

2020

Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives
I. Mosquera-Lois, D. Ferro-Costas, A. Fernández-Ramos

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
D. Ferro-Costas, D.G. Truhlar, A. Fernández-Ramos

A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
D. Ferro-Costas, A. Fernández-Ramos