Prediction of the near-IR spectra of ices by<i>ab initio</i>molecular dynamics

Escribano, Rafael; Gómez, Pedro C.; Maté, Belén; Molpeceres, Germán; Artacho, Emilio

doi:10.1039/c9cp00857h

Cited by 5 publications

(2 citation statements)

References 47 publications

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“…As also with the case with ab initio MD where re ned forces are computed quantum mechanically rather than using molecular mechanics for enhanced phase space sampling but does fall short to capture actual quantized singularity effects in bond-breaking or bondmaking 22 . Due to above inherent limitations, it is not surprising that normal-mode analysis in MD trajectory analysis does not have the expected success in correlating experimental spectroscopy compared to the ab initio methods 23 , 24 .…”

Section: Introductionmentioning

confidence: 99%

Quantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer

Ali

2022

SSRN Journal

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Section: Introductionmentioning

confidence: 99%

Quantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer

Ali

2022

SSRN Journal

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“…As also with the case with ab initio MD where refined forces are computed quantum mechanically rather than using molecular mechanics for enhanced phase space sampling but does fall short to capture actual quantized singularity effects in bond-breaking or bond-making 22 . Due to above inherent limitations, it is not surprising that normal-mode analysis in MD trajectory analysis does not have the expected success in correlating experimental spectroscopy compared to the ab initio methods 23,24 .…”

Section: Introductionmentioning

confidence: 99%

Quantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer

Ali

2022

Preprint

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In a recent paper, via three different semi-empirical methods, we reported quantum singularities of molecular electronic energies as signature of chemical bond break-up process in Rivastigmine drug molecule with torsion angle variation around -CO- bond revealed broken chemical moieties of Rivastigmine under experimental X-ray structure identification. In this present work, applying first principle methods of Hartree-Fock, Density Functional as well as Moller-Plesset techniques. we have reconfirmed the previous general predictions of singularities in molecular electronic energy with torsion angle variation around weak H-bond of water dimer. Due to quantum nature of chemical bond breaking process leading to break-point conditions in otherwise connected molecular topology, the singularities in electronic energy is also suggestive of classical large force as needed in bond-breaking process onset. In this paper, we have presented the details of these interesting findings studied on water dimer. These results of quantum singularities can be useful to improve current force field and to understand reaction chemistry involving bond-breaking under geometrical constrains.

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Density and porosity of amorphous water ice by DFT methods

Gómez

Satorre

Escribano

2020

Chemical Physics Letters

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Prediction of the near-IR spectra of ices byab initiomolecular dynamics

Abstract: Use of ab initio molecular dynamics to predict the near-IR spectra of ices and application to astronomical models.

Cited by 5 publications

References 47 publications

Quantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer

Quantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer

Quantum Signature of Anisotropic Singularities in Hydrogen Bond Breaking of Water Dimer

Density and porosity of amorphous water ice by DFT methods

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