Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster.
Cesar Castillo-Quevedo,Carlos Emiliano Buelna-Garcia,Edgar Paredes-Sotelo,Eduardo Robles-Chaparro,Edgar Oswaldo Zamora-González,Martha Fabiola Martin-del-Campo-Solis,Jesus Manuel Quiroz-Castillo,Teresa del-Castillo-Castro,Gerardo Martínez-Guajardo,Aned de-Leon-Flores,M. Cortez-Valadez,Filiberto Ortiz-Chi,Tulio Gaxiola,Santos Jesús Castillo,Alejandro Vásquez-Espinal,Sudip Pan,José Luis Cabellos +16 more
Reads0
Chats0
TLDR
In this article, the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature is reported, and the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K.Abstract:
In this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature.read more
Citations
More filters
Journal ArticleDOI
Potential of quercetin in combination with antioxidants of different polarity incorporated in oil-in-water nanoemulsions to control enzymatic browning of apples
Ana María Mendoza-Wilson,René Renato Balandrán-Quintana,M A Valdes-Covarrubias,José Luis Cabellos +3 more
TL;DR: In this paper , quercetin in combination with other antioxidants from natural sources and different polarity were incorporated into O/W nanoemulsions to evaluate their effects on the activity of polyphenol oxidase (PPO) and browning of Granny Smith apple fruits.
Journal ArticleDOI
Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties
TL;DR: In this paper , the formation of AuRh nanoalloys in the gas phase was studied by means of molecular dynamics calculations, exploring three possible formation processes: one-by-one growth, coalescence, and nanodroplets annealing.
Journal ArticleDOI
Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations
Carlos Emiliano Buelna-Garcia,Cesar Castillo-Quevedo,Jesus Manuel Quiroz-Castillo,E. Paredes-Sotelo,M. Cortez-Valadez,Martha Fabiola Martin-del-Campo-Solis,Tzarara López-Luke,Marycarmen Utrilla-Vázquez,Ana María Mendoza-Wilson,P.L. Rodríguez-Kessler,Alejandro Vazquez-Espinal,Sudip Pan,Aned de Leon-Flores,Jhonny Robert Mis-May,A.R. Rodríguez-Domínguez,Gerardo Martínez-Guajardo,José Luis Cabellos +16 more
TL;DR: In this article , an extensive, systematic global search is performed on the potential and free energy surfaces of Cu38 using a two-stage strategy to identify the lowest energy structure and its low-energy neighbors.
Boltzmann Populations of the Fluxional Be 6 B 11 − and Chiral Be 4 B 8 Clusters at Finite Temperatures Computed by DFT and Statistical Thermodynamics
Carlos Emilano Buelna-Garcia,Cesar Castillo-Quevedo,Edgar Paredes-Sotelo,Gerardo Martínez-Guajardo,José Luis Cabellos +4 more
Journal ArticleDOI
Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2
TL;DR: In this article , the authors used Gaussian 16 software and adopted the corrected generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functions.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.