tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics von Rodríguez, Aurelio, Rodríguez-Fernández, Roberto, A Vázquez, Saulo, L Barnes, George, J P Stewart, James, Martínez-Núñez, Emilio

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HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway von Vázquez, Saulo A, Martínez-Núñez, Emilio

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Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces von Spezia, Riccardo, Martínez-Nuñez, Emilio, Vazquez, Saulo, Hase, William L.

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Electrostatic penetration effects stand at the heart of aromatic π interactions von Cabaleiro-Lago, Enrique M, Rodríguez-Otero, Jesús, Vázquez, Saulo A

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Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges von Vázquez, Saulo A., Martínez-Núñez, Emilio, Preston, Thomas J.

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Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes von Cabaleiro-Lago, Enrique M., Fernández, Berta, Rodríguez-Fernández, Roberto, Rodríguez-Otero, Jesús, Vázquez, Saulo A.

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AutoMeKin2021: An open‐source program for automated reaction discovery von Martínez‐Núñez, Emilio, Barnes, George L., Glowacki, David R., Kopec, Sabine, Peláez, Daniel, Rodríguez, Aurelio, Rodríguez‐Fernández, Roberto, Shannon, Robin J., Stewart, James J. P., Tahoces, Pablo G., Vazquez, Saulo A.

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Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways von Perez-Soto, Raul, Vazquez, Saulo A, Martinez-Nunez, Emilio

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The relative position of π-π interacting rings notably changes the nature of the substituent effect von Cabaleiro-Lago, Enrique M, Rodríguez-Otero, Jesús, Vázquez, Saulo A

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Intermolecular Potential for Binding of Protonated Peptide Ions with Perfluorinated Hydrocarbon Surfaces von Pratihar, Subha, Kohale, Swapnil C., Vázquez, Saulo A., Hase, William L.

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The PM6-FGC Method: Improved Corrections for Amines and Amides von Ríos-García, Martiño, Fernández, Berta, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M, Vázquez, Saulo A

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Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry von Cusati, Teresa, Granucci, Giovanni, Martínez-Núñez, Emilio, Martini, Francesca, Persico, Maurizio, Vázquez, Saulo

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Collision-induced dissociation mechanisms of [Li(uracil)] von RODRIGUEZ-FERNANDEZ, Roberto, VAZQUEZ, Saulo A, MARTINEZ-NUNEZ, Emilio

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Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate von Wilhelm, Michael J., Martínez-Núñez, Emilio, González-Vázquez, Jesús, Vázquez, Saulo A., Smith, Jonathan M., Dai, Hai-Lung

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GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces von Rodríguez-Fernández, Roberto, Pereira, Francisco B., Marques, Jorge M.C., Martínez-Núñez, Emilio, Vázquez, Saulo A.

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A Trajectory-Based Method to Explore Reaction Mechanisms von Vázquez, Saulo A, Otero, Xose L, Martinez-Nunez, Emilio

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Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes von Calvelo, Martín, Vázquez, Saulo, García-Fandiño, Rebeca

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Vibrational Energy Relaxation of Deuterium Fluoride in d‑Dichloromethane: Insights from Different Potentials von Zhang, Xiaoyong, Vázquez, Saulo A, Harvey, Jeremy N

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Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1‑Propanol Radicals von Ferro-Costas, David, Martínez-Núñez, Emilio, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique, Estévez, Carlos M, Fernández, Berta, Fernández-Ramos, Antonio, Vázquez, Saulo A

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New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling von Pérez-Tabero, Sergio, Fernández, Berta, Cabaleiro-Lago, Enrique M, Martínez-Núñez, Emilio, Vázquez, Saulo A

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