Publications

2020

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

Kannath, S., Adamczyk, P., Ferro-Costas, D., Fernández-Ramos, A., Major, D. T., & Dybala-Defratyka, A.

2020

Polymeric Helical Structures à la Carte by Rational Design of Monomers

Cobos, K., Rodríguez, R., Domarco, O., Fernández, B., Quiñoá, E., Riguera, R., & Freire, F.

2020

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

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

2020

Firefly luciferin precursor 2-cyano-6-hydroxybenzothiazole: Fluorescence à la carte controlled by solvent and acidity.

Jadhav, A. S., Carreira-Blanco, C., Fernández, B., González Fernández, S., Malkhede, D. D., Mosquera, M., Ríos Rodríguez, M. C., & Rodríguez-Prieto, F.

2020

Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A -band.

Murillo-Sánchez, M. L., González-Vázquez, J., Corrales, M. E., De Nalda, R., Martínez-Núñez, E., García-Vela, A., & Bañares, L.

2020

Curvature and size effects hinder halogen bonds with extended π systems.

Cabaleiro-Lago, E. M., & Rodríguez-Otero, J.

2020

Chiral information harvesting in helical poly(acetylene) derivatives using oligo(: P -phenyleneethynylene)s as spacers.

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

2020

Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives

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

2020

A táboa periódica na era do » machine learning ».

Martinez Nuñez, E.

2020

A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules.

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

2019

Introducción a la termodinámica clásica

Carrazana García, J. A.

Universidad de Santiago de Compostela. 2019

2019

vdW-TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces.

Kopec, S., Martínez-Núñez, E., Soto, J., & Peláez, D.

2019

The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes.

Baranowska-ŁAczkowska, A., Łaczkowski, K. Z., & Fernández, B.

2019

Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations.

Panadés-Barrueta, R. L., Martínez-Núñez, E., & Peláez, D.

2019

L -Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations.

Macaluso, V., Scuderi, D., Crestoni, M. E., Fornarini, S., Corinti, D., Dalloz, E., Martinez-Nunez, E., Hase, W. L., & Spezia, R.

2019

Enhancing Automated Reaction Discovery with Boxed Molecular Dynamics in Energy Space.

Shannon, R. J., Glowacki, D. R., Martínez‐Núñez, E., Jara‐Toro, R. A., & Pino, G. A.

2019

Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes.

González-Veloso, I., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M.

2019

Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance.

Fernández, B., Rodríguez, R., Quiñoá, E., Riguera, R., & Freire, F.

2019

Size and shape effects on complexes of fullerenes with carbon nanorings: C50 and C76 as [10]CPP and [6]CPPA guests

González-Veloso, I., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M.

2018

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

Aurelio Rodríguez, Roberto Rodríguez-Fernández, Saulo A. Vázquez, George L. Barnes, James J. P. Stewart, Emilio Martínez-Núñez

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