<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>2448-5691</journal-id>
<journal-title><![CDATA[Mundo nano. Revista interdisciplinaria en nanociencias y nanotecnología]]></journal-title>
<abbrev-journal-title><![CDATA[Mundo nano]]></abbrev-journal-title>
<issn>2448-5691</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2448-56912022000200204</article-id>
<article-id pub-id-type="doi">10.22201/ceiich.24485691e.2022.29.69707</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Análisis de las propiedades vibracionales del crotonaldehído: DFT vs MD]]></article-title>
<article-title xml:lang="en"><![CDATA[Analysis of the vibrational properties of crotonaldehyde: DFT vs MD]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ruvalcaba]]></surname>
<given-names><![CDATA[Ricardo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Guerrero-Sánchez]]></surname>
<given-names><![CDATA[Jonathan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Takeuchi]]></surname>
<given-names><![CDATA[Noboru]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Autónoma de México Centro de Nanociencias y Nanotecnología ]]></institution>
<addr-line><![CDATA[Ensenada BC]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<volume>15</volume>
<numero>29</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S2448-56912022000200204&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S2448-56912022000200204&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S2448-56912022000200204&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: La dinámica molecular (MD, por sus siglas en inglés) y la teoría del funcional de la densidad (DFT, por sus siglas en inglés) son actualmente las teorías más utilizadas en ciencia computacional de materiales. Ambas tienen alcances y aplicaciones distintas, pero convergen en ciertas áreas. El presente trabajo hace una comparación y contraste entre la exactitud de ambas teorías para modelar el espectro infrarrojo de una molécula orgánica sencilla pero representativa: el crotonaldehído. Se lleva a cabo un análisis de las energías, distancias de enlace, frecuencias e intensidades vibracionales para determinar las ventajas y desventajas de cada teoría en este marco de cálculo.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: Molecular dynamics (MD) and density functional theory (DFT) are currently the most widely used theories in computational materials science. Both have different scopes and applications, but they converge in certain areas. The present work makes a comparison and contrast between the accuracy of both theories to model the infrared spectrum of a simple but representative organic molecule: crotonaldehyde. An analysis of the energies, bond distances, and vibrational frequencies and intensities is carried out to determine the advantages and disadvantages of each theory in this calculation frame.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[espectro infrarrojo]]></kwd>
<kwd lng="es"><![CDATA[teoría del funcional de la densidad]]></kwd>
<kwd lng="es"><![CDATA[dinámica molecular]]></kwd>
<kwd lng="en"><![CDATA[infrared spectra]]></kwd>
<kwd lng="en"><![CDATA[density functional theory]]></kwd>
<kwd lng="en"><![CDATA[molecular dynamics]]></kwd>
</kwd-group>
</article-meta>
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