Search Results - "Martínez Núñez, Emilio"

An automated method to find transition states using chemical dynamics simulations by Martínez-Núñez, Emilio

“…A procedure to automatically find the transition states (TSs) of a molecular system (MS) is proposed. It has two components: high‐energy chemical dynamics…”
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AutoMeKin2021: An open‐source program for automated reaction discovery by 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.

“…AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release…”
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vdW‐TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces by Kopec, Sabine, Martínez‐Núñez, Emilio, Soto, Juan, Peláez, Daniel

“…We present a generalization of the transition state search using chemical dynamics simulations (TSSCDS) methodology (discussed in a previous study) which…”
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tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics by Rodríguez, Aurelio, Rodríguez-Fernández, Roberto, A Vázquez, Saulo, L Barnes, George, J P Stewart, James, Martínez-Núñez, Emilio

“…A new software, called tsscds2018, has been developed to discover reaction mechanisms and solve the kinetics in a fully automated fashion. The program employs…”
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Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations by García-Andrade, Xabier, García Tahoces, Pablo, Pérez-Ríos, Jesús, Martínez Núñez, Emilio

“…Different machine learning (ML) models are proposed in the present work to predict density functional theory-quality barrier heights (BHs) from semiempirical…”
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ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations by Shannon, Robin J, Martínez-Núñez, Emilio, Shalashilin, Dmitrii V, Glowacki, David R

“…In many scientific fields, there is an interest in understanding the way in which chemical networks evolve. The chemical networks which researchers focus upon…”
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Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges by Vázquez, Saulo A., Martínez-Núñez, Emilio, Preston, Thomas J.

“…Previous methods for mechanism discovery have largely been done by manual exploration using chemical intuition. The present work is a first attempt to use the…”
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Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1‑Propanol Radicals by Ferro-Costas, David, Martínez-Núñez, Emilio, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique, Estévez, Carlos M, Fernández, Berta, Fernández-Ramos, Antonio, Vázquez, Saulo A

“…The potential energy surface involved in the thermal decomposition of 1-propanol radicals was investigated in detail using automated codes (tsscds2018 and…”
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New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited by Garay-Ruiz, Diego, Álvarez-Moreno, Moises, Bo, Carles, Martínez-Núñez, Emilio

“…The level of detail attained in the computational description of reaction mechanisms can be vastly improved through tools for automated chemical space…”
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Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry by Cusati, Teresa, Granucci, Giovanni, Martínez-Núñez, Emilio, Martini, Francesca, Persico, Maurizio, Vázquez, Saulo

“…We present a semiempirical Hamiltonian that provides an accurate description of the first singlet and triplet potential energy surfaces of azobenzene for use…”
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Photoisomerization of Linear and Stacked Isomers of a Charged Styryl Dye: A Tandem Ion Mobility Study by Carrascosa, Eduardo, Bull, James N, Martínez-Núñez, Emilio, Scholz, Michael S, Buntine, Jack T, Bieske, Evan J

“…The photoisomerization behavior of styryl 9M, a common dye used in material sciences, is investigated using tandem ion mobility spectrometry (IMS) coupled with…”
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Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium by Ballotta, Bernardo, Martínez-Núñez, Emilio, Rampino, Sergio, Barone, Vincenzo

“…Vinyl alcohol (Vy) and hydroxyl radical (OH) are involved in several processes, which take place in environments characterized by very different…”
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New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling by Pérez-Tabero, Sergio, Fernández, Berta, Cabaleiro-Lago, Enrique M, Martínez-Núñez, Emilio, Vázquez, Saulo A

“…A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To…”
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Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy by Ballotta, Bernardo, Marforio, Tainah D., Rampino, Sergio, Martínez-Núñez, Emilio, Barone, Vincenzo, Melosso, Mattia, Bottoni, Andrea, Dore, Luca

“…A detailed quantum chemical investigation of a new reaction mechanism possibly leading to the formation of cyanoketene (NC–CHCO) in the interstellar medium…”
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Energy Transfer and Thermal Accommodation in Ozone Scattering from a Perfluorinated Self-Assembled Monolayer by Monge-Palacios, Manuel, Nogueira, Juan J, Martínez-Núñez, Emilio

“…A modification of the energy transfer model recently proposed by two of us (ref ) is tested in this work by an extensive comparison with the simulation results…”
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Understanding Energy Transfer in Gas–Surface Collisions from Gas-Phase Models by Nogueira, Juan J, Hase, William L, Martínez-Núñez, Emilio

“…Large-scale trajectory simulations of different projectiles colliding with an organic surface, as well as a gas–surface model for energy transfer, are employed…”
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Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations by Panadés-Barrueta, Ramón L, Martínez-Núñez, Emilio, Peláez, Daniel

“…We present Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF), an automated methodology for the generation of global potential energy surfaces (PES),…”
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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 by Nogueira, Juan J, Vázquez, Saulo A, Mazyar, Oleg A, Hase, William L, Perkins, Bradford G, Nesbitt, David J, Martínez-Núñez, Emilio

“…The dynamics of collisions of CO2 with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) on gold were investigated by classical trajectory…”
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Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide by Homayoon, Zahra, Vázquez, Saulo A, Rodríguez-Fernández, Roberto, Martínez-Núñez, Emilio

“…Ab initio CCSD and CCSD(T) calculations with the 6-311+G(2d,2p) and the 6-311++G(3df,3pd) basis sets were carried out to characterize the vinyl cyanide (C3H3N)…”
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Editorial: Application of Optimization Algorithms in Chemistry by Marques, Jorge M C, Martínez-Núñez, Emilio, Hase, William L

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