Publications

2022

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.

2022

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.

2022

Electrostatic penetration effects stand at the heart of aromatic π interactions

Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Vázquez, S. A.

2022

Dissymmetric Chiral Poly(diphenylacetylene)s: Secondary Structure Elucidation and Dynamic Luminescence

Tarrío, J. J., Rodríguez, R., Fernández, B., Quiñoá, E., & Freire, F.

2022

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

2021

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.

2021

Correction to Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

Espinosa-Garcia, Fernandez-Ramos, Suleimanov, & Corchado.

2021

Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde

Ferro-Costas, D., & Fernández-Ramos, A.

2021

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,

2021

From oligo(Phenyleneethynylene) monomers to supramolecular helices: The role of intermolecular interactions in aggregation

Fernández, B., Fernández, Z., Quiñoá, E., & Freire, F.

2021

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.

2021

TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.

Ferro-Costas, D., Mosquera-Lois, I., & Fernández-Ramos, A.

2021

Vibrational Energy Relaxation of Deuterium Fluoride in d-Dichloromethane: Insights from Different Potentials.

Zhang, X., Vázquez, S. A., & Harvey, J. N.

2021

Systematic analysis of the role of substituents in oxiranes, oxetanes, and oxathietanes chemical shifts.

Baranowska-Łączkowska, A., Łączkowski, K. Z., Banaszak-Piechowska, A., & Fernández, B.

2021

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

Carrascosa, E., Bull, J. N., Martínez-Núñez, E., Scholz, M. S., Buntine, J. T., & Bieske, E. J.

2021

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

Pérez-Tabero, S., Fernández, B., Cabaleiro-Lago, E. M., Martínez-Núñez, E., & Vázquez, S. A.

2021

Merging Supramolecular and Covalent Helical Polymers: Four Helices within a Single Scaffold.

Fernández, Z., Fernández, B., Quiñoá, E., & Freire, F.

2020

Editorial: Application of Optimization Algorithms in Chemistry

Marques, J. M. C., Martínez-Núñez, E., & Hase, W. L.

2020

When the kitchen turns into a physical chemistry lab.

Al-Soufi, W., Carrazana-Garcia, J., & Novo, M.

2020

The relative position of π-π interacting rings notably changes the nature of the substituent effect

Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Vázquez, S. A.

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