Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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American Chemical Society
2024-12-01
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| Series: | ACS Omega |
| Online Access: | https://doi.org/10.1021/acsomega.4c05614 |
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| _version_ | 1850243400118304768 |
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| author | Juan Gomez Quispe Douglas Soares Galvao Pedro Alves da Silva Autreto |
| author_facet | Juan Gomez Quispe Douglas Soares Galvao Pedro Alves da Silva Autreto |
| author_sort | Juan Gomez Quispe |
| collection | DOAJ |
| format | Article |
| id | doaj-art-32388a30c6a54d1eb4dfb87008f63faa |
| institution | OA Journals |
| issn | 2470-1343 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj-art-32388a30c6a54d1eb4dfb87008f63faa2025-08-20T02:00:01ZengAmerican Chemical SocietyACS Omega2470-13432024-12-01951502255023610.1021/acsomega.4c05614Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics SimulationsJuan Gomez Quispe0Douglas Soares Galvao1Pedro Alves da Silva Autreto2Electronic Structure and Atomistic Dynamics Interdisciplinary Group (GEEDAI), Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Santo Andre, Sao Paulo, BrazilApplied Physics Department and Center for Computing in Engineering and Sciences, State University of Campinas, Campinas, Sao Paulo, BrazilElectronic Structure and Atomistic Dynamics Interdisciplinary Group (GEEDAI), Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Santo Andre, Sao Paulo, Brazilhttps://doi.org/10.1021/acsomega.4c05614 |
| spellingShingle | Juan Gomez Quispe Douglas Soares Galvao Pedro Alves da Silva Autreto Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations ACS Omega |
| title | Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations |
| title_full | Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations |
| title_fullStr | Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations |
| title_full_unstemmed | Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations |
| title_short | Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations |
| title_sort | exploring the electronic and mechanical properties of tpdh nanotube insights from ab initio and classical molecular dynamics simulations |
| url | https://doi.org/10.1021/acsomega.4c05614 |
| work_keys_str_mv | AT juangomezquispe exploringtheelectronicandmechanicalpropertiesoftpdhnanotubeinsightsfromabinitioandclassicalmoleculardynamicssimulations AT douglassoaresgalvao exploringtheelectronicandmechanicalpropertiesoftpdhnanotubeinsightsfromabinitioandclassicalmoleculardynamicssimulations AT pedroalvesdasilvaautreto exploringtheelectronicandmechanicalpropertiesoftpdhnanotubeinsightsfromabinitioandclassicalmoleculardynamicssimulations |