Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations
García-Andrade, X. García Tahoces, P. Pérez-Ríos, J. Martínez Núñez, E.
The PM6-FGC Method: Improved Corrections for Amines and Amides.
Ríos-García, M., Fernández, B., Rodríguez-Otero, J., Cabaleiro-Lago, E. M., & Vázquez, S. A.
Erratum: Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers (Physical chemistry chemical physics : PCCP (2022) 24 5 (3043-3058))
Ferro-Costas, D., Cordeiro, M. N. D. S., & Fernández-Ramos, A.
Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids (Journal of Cheminformatics, (2021), 13, 1, (100), 10.1186/s13321-021-00578-0)
Ferro‑Costas, D., Mosquera‑Lois, I., & Fernandez‑Ramos, A.
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.
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Garay-Ruiz, D., Álvarez-Moreno, M., Bo, C., & Martínez-Núñez, E.
Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu5-Cu5)n ( n < 3) cases
Fernández, B., & de Lara-Castells, M. P.
Full Control of the Chiral Overpass Effect in Helical Polymers: P/M Screw Sense Induction by Remote Chiral Centers After Bypassing the First Chiral Residue
Rodríguez, R., Rivadulla‐Cendal, E., Fernández‐Míguez, M., Fernández, B., Maeda, K., Quiñoá, E., & Freire, F.
Electrostatic penetration effects stand at the heart of aromatic π interactions
Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Vázquez, S. A.
Dissymmetric Chiral Poly(diphenylacetylene)s: Secondary Structure Elucidation and Dynamic Luminescence
Tarrío, J. J., Rodríguez, R., Fernández, B., Quiñoá, E., & Freire, F.
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers.
Ferro-Costas, D., Cordeiro, M. N. D. S., & Fernández-Ramos, A.
Physical chemistry chemical physics : PCCP, 24(5), 3043-3058. 2022
The Competitive Aggregation Pathway of an Asymmetric Chiral Oligo(p-phenyleneethynylene) Towards the Formation of Individual P and M Supramolecular Helical Polymers
Fernández, Z., Fernández, B., Quiñoá, E., & Freire, F.
Correction to Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction
Espinosa-Garcia, Fernandez-Ramos, Suleimanov, & Corchado.
Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde
Ferro-Costas, D., & Fernández-Ramos, A.
AutoMeKin2021: An open-source program for automated reaction discovery
E Martínez-Nuñez, G.L. Barnes, D.R. Glowacki, S. Kopec, D. Pelaez, A. Rodriguez, R. Rodriguez-Fernandez, R.J. Shannon, J.J.P. Stewart, P.G. Tahoces, S.A. Vazquez,
From oligo(Phenyleneethynylene) monomers to supramolecular helices: The role of intermolecular interactions in aggregation
Fernández, B., Fernández, Z., Quiñoá, E., & Freire, F.
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations.
Shannon, R. J., Martínez-Núñez, E., Shalashilin, D. V., & Glowacki, D. R.
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.
Ferro-Costas, D., Mosquera-Lois, I., & Fernández-Ramos, A.
Vibrational Energy Relaxation of Deuterium Fluoride in d-Dichloromethane: Insights from Different Potentials.
Zhang, X., Vázquez, S. A., & Harvey, J. N.
Systematic analysis of the role of substituents in oxiranes, oxetanes, and oxathietanes chemical shifts.