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

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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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Direct and Indirect Hydrogen Abstraction in Cl + Alkene Reactions von Preston, Thomas J, Dunning, Greg T, Orr-Ewing, Andrew J, Vázquez, Saulo A

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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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Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide von Homayoon, Zahra, Vázquez, Saulo A, Rodríguez-Fernández, Roberto, Martínez-Núñez, Emilio

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Interaction and Dimerization Energies in Methyl-Blocked α,γ-Peptide Nanotube Segments von García-Fandiño, Rebeca, Castedo, Luis, Granja, Juan R, Vázquez, Saulo A

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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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Dynamics of CO2 Scattering off a Perfluorinated Self-Assembled Monolayer. Influence of the Incident Collision Energy, Mass Effects, and Use of Different Surface Models von Nogueira, Juan J, Vázquez, Saulo A, Mazyar, Oleg A, Hase, William L, Perkins, Bradford G, Nesbitt, David J, Martínez-Núñez, Emilio

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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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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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Unraveling the Factors That Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers von Nogueira, Juan José, Wang, Yang, Martín, Fernando, Alcamí, Manuel, Glowacki, David R, Shalashilin, Dmitrii V, Paci, Emanuele, Fernández-Ramos, Antonio, Hase, William L, Martínez-Núñez, Emilio, Vázquez, Saulo A

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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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Chemical Dynamics Study of NO Scattering from a Perfluorinated Self-Assembled Monolayer von Nogueira, Juan J, Homayoon, Zahra, Vázquez, Saulo A, Martínez-Núñez, Emilio

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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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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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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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