J. C. Corchado

Do Environmental Values Drive Sustainable Investment Choices? Evidence on Individual Preferences for SDG 15-Linked Funds

Ikrame Missaoui Beyyoudh, Ángel Sabino Mirón Sanguino, J. C. Corchado, Elena Muñoz Gómez

Sustainable finance is expected to mobilize private capital toward the Sustainable Development Goals, yet retail investors may not convert favorable environmental attitudes into sustainable portfolio choices. This study examines adult respondents’ preferences for investment funds linked to Sustainable Development Goal 15 (Life …

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Behavior and Sustainable Finance: A Bibliometric Approach

Elena Muñoz Gómez, Eva Crespo Cebada, J. C. Corchado, Carlos Díaz‐Caro

This paper is intended to highlight the importance of developing knowledge on sustainable finance using bibliometric analysis. The study is based on a review of sources from two of the most prominent scientific databases in the world, Scopus and Web of Science …

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USE OF ARTIFICIAL INTELLIGENCE BY SCIENCE UNIVERSITY STUDENTS

María Isabel Rodríguez‐Cáceres, E. Viñuelas‐Zahínos, A. Serrano, J. C. Corchado et autres

UNIVERSITY STUDENTS’ INTRODUCTION TO SCIENCE COMMUNICATION

María Isabel Rodríguez‐Cáceres, M. Luz Sánchez, J. C. Corchado, A. Serrano et autres

Norcaradiene–Cycloheptatriene Equilibrium: A Heavy-Atom Quantum Tunneling Case

Juan García de la Concepción, J. C. Corchado, Pedro Cintas, Reyes Babiano

High Resolution Image Download MS PowerPoint Slide The equilibrium between norcaradiene and cycloheptatriene, which has captivated chemists for more than half a century, is revisited by state-of-the-art quantum chemical calculations. Our theoretical data significantly deviate from the experimental results ( J . …

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Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation

J. Espinosa-Garcı́a, Cipriano Rángel, J. C. Corchado

To gain insight into the dynamics of the CN + C2H6 gas-phase reaction, quasi-classical trajectory (QCT) calculations were performed on a full-dimensional analytical potential energy surface. This reaction presents very high exothermicity, -22.20 kcal/mol, and it is practically barrierless, with a barrier …

Role of the Vibrational and Translational Energies in the CN( v )+C 2 H 6 ( ν 1 , ν 2 , ν 5 and ν 9 ) Reactions. A Theoretical QCT Study

J. Espinosa-Garcı́a, Cipriano Rángel, J. C. Corchado

Abstract Quasi‐classical trajectory (QCT) calculations were conducted on the newly developed full‐dimensional potential energy surface, PES‐2023, to analyse two critical aspects: the influence of vibrational versus translational energy in promoting reactivity, and the impact of vibrational excitation within similar vibrational modes. The …

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QCT study of the vibrational and translational role in the CN(v) + C2H6(ν1, ν2, ν5 and ν9) reactions

J. Espinosa-Garcı́a, Cipriano Rángel, J. C. Corchado

Quasi-classical trajectory (QCT) calculations were conducted on the newly developed full-dimensional potential energy surface, PES-2023, to analyse two critical aspects: the influence of vibrational versus translational energy in promoting reactivity, and the impact of vibrational excitation within similar vibrational modes. The former …

PotLib 2023: New version of a potential energy surface library for chemical systems

Yinan Shu, Zoltán Varga, Ahren W. Jasper, J. Espinosa-Garcı́a et autres

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Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

Rubén Meana‐Pañeda, Jingjing Zheng, Junwei Lucas Bao, Shuxia Zhang et autres

Polyrate is a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported. Polyrate can calculate the rate …

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A sequential acid-base mechanism in the interstellar medium: The emergence of cis-formic acid in dark molecular clouds

Juan García de la Concepción, Izaskun Jiménez-Serra, J. C. Corchado, Germán Molpeceres et autres

Context. The different abundance ratios between isomers of an organic molecule observed in the interstellar medium (ISM) provide valuable information about the chemistry and physics of the gas and the history of molecular clouds. In this context, the origin of an abundance …

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Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models

Samuel Frutos-Puerto, María Jesús Colín, J. C. Corchado, M. Luz Sánchez et autres

Photophysical and photochemical properties of 3-hydroxyflavone in gas-phase and solution were studied using implicit (Polarizable Continuum Model, PCM) and explicit solvent (Averaged Solvent Electrostatic Potential from Molecular Dynamics calculations, ASEP/MD) models. The conformational equilibrium in the excited state between the normal (N*) …

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