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

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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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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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Inelastic Scattering Dynamics of Ar from a Perfluorinated Self-Assembled Monolayer Surface von Vázquez, Saulo A, Morris, John R, Rahaman, Asif, Mazyar, Oleg A, Vayner, Grigoriy, Addepalli, Srirangam V, Hase, William L, Martínez-Núñez, Emilio

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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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Role of Barium(II) in the Determination of the Absolute Configuration of Chiral Amines by 1H NMR Spectroscopy von García, Rosa, Seco, José M, Vázquez, Saulo A, Quiñoá, Emilio, Riguera, Ricardo

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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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Absolute Configuration of Secondary Alcohols by 1H NMR:  In Situ Complexation of α-Methoxyphenylacetic Acid Esters with Barium(II) von García, Rosa, Seco, José M, Vázquez, Saulo A, Quiñoá, Emilio, Riguera, Ricardo

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