{"id":"https://openalex.org/W7225406358","doi":"https://doi.org/10.1186/s13065-026-01954-3","title":"Mode-resolved low-frequency lattice dynamics of L-amino acid crystals revealed by complementary low-wavenumber Raman\u2013terahertz spectroscopy and periodic DFT","display_name":"Mode-resolved low-frequency lattice dynamics of L-amino acid crystals revealed by complementary low-wavenumber Raman\u2013terahertz spectroscopy and periodic DFT","publication_year":2026,"publication_date":"2026-11-06","ids":{"openalex":"https://openalex.org/W7225406358","doi":"https://doi.org/10.1186/s13065-026-01954-3"},"language":"en","primary_location":{"id":"doi:10.1186/s13065-026-01954-3","doi":"https://doi.org/10.1186/s13065-026-01954-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13065-026-01954-3","pdf_url":null,"source":{"id":"https://openalex.org/S4210224244","display_name":"BMC Chemistry","issn_l":"2661-801X","issn":["2661-801X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","doyens","jufo-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1186/s13065-026-01954-3","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5092304084","display_name":"\u845b\u6885\u5170 Ge Meilan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210154136","display_name":"Tang Du Hospital","ror":"https://ror.org/04yvdan45","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210154136"]},{"id":"https://openalex.org/I9916479","display_name":"Air Force Medical University","ror":"https://ror.org/00ms48f15","country_code":"CN","type":"education","lineage":["https://openalex.org/I9916479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Meilan Ge","raw_affiliation_strings":["Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China","institution_ids":["https://openalex.org/I4210154136","https://openalex.org/I9916479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161124654","display_name":"Limin Wu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210154136","display_name":"Tang Du Hospital","ror":"https://ror.org/04yvdan45","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210154136"]},{"id":"https://openalex.org/I9916479","display_name":"Air Force Medical University","ror":"https://ror.org/00ms48f15","country_code":"CN","type":"education","lineage":["https://openalex.org/I9916479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Limin Wu","raw_affiliation_strings":["Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China","institution_ids":["https://openalex.org/I4210154136","https://openalex.org/I9916479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054576074","display_name":"Dongzhi Xue","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210154136","display_name":"Tang Du Hospital","ror":"https://ror.org/04yvdan45","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210154136"]},{"id":"https://openalex.org/I9916479","display_name":"Air Force Medical University","ror":"https://ror.org/00ms48f15","country_code":"CN","type":"education","lineage":["https://openalex.org/I9916479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dongzhi Xue","raw_affiliation_strings":["Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China","institution_ids":["https://openalex.org/I4210154136","https://openalex.org/I9916479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161004387","display_name":"Yuye Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yuye Wang","raw_affiliation_strings":["Key Laboratory of Optoelectronics Information Technology (Ministry of Education), Tianjin University, Tianjin, 300072, China","School of Precision Instruments and Optoelectronics Engineering, Tianjin University, Tianjin, 300072, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Optoelectronics Information Technology (Ministry of Education), Tianjin University, Tianjin, 300072, China","institution_ids":["https://openalex.org/I162868743"]},{"raw_affiliation_string":"School of Precision Instruments and Optoelectronics Engineering, Tianjin University, Tianjin, 300072, China","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5161050604","display_name":"Yan Qu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210154136","display_name":"Tang Du Hospital","ror":"https://ror.org/04yvdan45","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210154136"]},{"id":"https://openalex.org/I9916479","display_name":"Air Force Medical University","ror":"https://ror.org/00ms48f15","country_code":"CN","type":"education","lineage":["https://openalex.org/I9916479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yan Qu","raw_affiliation_strings":["Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Neurosurgery, Tangdu Hospital, The Fourth Military Medical University, Xi\u2019an, 710038, China","institution_ids":["https://openalex.org/I4210154136","https://openalex.org/I9916479"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5161004387","https://openalex.org/A5161050604"],"corresponding_institution_ids":["https://openalex.org/I162868743","https://openalex.org/I4210154136","https://openalex.org/I9916479"],"apc_list":{"value":2990,"currency":"USD","value_usd":2990},"apc_paid":{"value":2990,"currency":"USD","value_usd":2990},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10752","display_name":"Terahertz technology and applications","score":0.4724000096321106,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10752","display_name":"Terahertz technology and applications","score":0.4724000096321106,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.24369999766349792,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.15189999341964722,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/low-frequency-lattice-vibrations","display_name":"low-frequency lattice vibrations","score":0.9229999780654907},{"id":"https://openalex.org/keywords/l-alanine","display_name":"L-alanine","score":0.9079999923706055},{"id":"https://openalex.org/keywords/glutamate","display_name":"glutamate","score":0.9990000128746033},{"id":"https://openalex.org/keywords/glutamine","display_name":"glutamine","score":1.0},{"id":"https://openalex.org/keywords/librational-modes","display_name":"librational modes","score":0.753000020980835},{"id":"https://openalex.org/keywords/crystal-packing","display_name":"crystal packing","score":0.800000011920929},{"id":"https://openalex.org/keywords/raman-activity","display_name":"Raman activity","score":0.6069999933242798},{"id":"https://openalex.org/keywords/infrared-intensities","display_name":"infrared intensities","score":0.9039999842643738},{"id":"https://openalex.org/keywords/periodic-density-functional-theory","display_name":"periodic density functional theory","score":0.703000009059906},{"id":"https://openalex.org/keywords/molecular-crystals","display_name":"molecular crystals","score":0.7089999914169312}],"concepts":[{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.798799991607666},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6988999843597412},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.5896999835968018},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.5415999889373779},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.5242000222206116},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.5062999725341797},{"id":"https://openalex.org/C2992750936","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Lattice vibration","level":3,"score":0.5056999921798706},{"id":"https://openalex.org/C107816215","wikidata":"https://www.wikidata.org/wiki/Q647887","display_name":"Terahertz radiation","level":2,"score":0.49720001220703125},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.4681999981403351},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4607999920845032},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.45419999957084656},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.4332999885082245},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.4327000081539154},{"id":"https://openalex.org/C205309187","wikidata":"https://www.wikidata.org/wiki/Q903528","display_name":"Coherent anti-Stokes Raman spectroscopy","level":4,"score":0.42179998755455017},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.42089998722076416},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41920000314712524},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.41769999265670776},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.4138000011444092},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.3652999997138977},{"id":"https://openalex.org/C169573571","wikidata":"https://www.wikidata.org/wiki/Q466824","display_name":"Raman scattering","level":3,"score":0.35740000009536743},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3562000095844269},{"id":"https://openalex.org/C39539562","wikidata":"https://www.wikidata.org/wiki/Q7858699","display_name":"Two-dimensional infrared spectroscopy","level":3,"score":0.3522000014781952},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.3474000096321106},{"id":"https://openalex.org/C32758168","wikidata":"https://www.wikidata.org/wiki/Q900488","display_name":"Normal mode","level":3,"score":0.3343999981880188},{"id":"https://openalex.org/C77887725","wikidata":"https://www.wikidata.org/wiki/Q17157147","display_name":"Terahertz spectroscopy and technology","level":3,"score":0.2937999963760376},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.2851000130176544},{"id":"https://openalex.org/C107551265","wikidata":"https://www.wikidata.org/wiki/Q1458245","display_name":"Displacement (psychology)","level":2,"score":0.2685999870300293},{"id":"https://openalex.org/C2779832538","wikidata":"https://www.wikidata.org/wiki/Q2308809","display_name":"Coincidence","level":3,"score":0.26660001277923584},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2662999927997589},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2547000050544739}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1186/s13065-026-01954-3","doi":"https://doi.org/10.1186/s13065-026-01954-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13065-026-01954-3","pdf_url":null,"source":{"id":"https://openalex.org/S4210224244","display_name":"BMC Chemistry","issn_l":"2661-801X","issn":["2661-801X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","doyens","jufo-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Chemistry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1186/s13065-026-01954-3","doi":"https://doi.org/10.1186/s13065-026-01954-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13065-026-01954-3","pdf_url":null,"source":{"id":"https://openalex.org/S4210224244","display_name":"BMC Chemistry","issn_l":"2661-801X","issn":["2661-801X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","doyens","jufo-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2027650466","https://openalex.org/W4378977259","https://openalex.org/W2030712449","https://openalex.org/W2552006351","https://openalex.org/W1583575144","https://openalex.org/W2184377653","https://openalex.org/W2022367607","https://openalex.org/W2125501398","https://openalex.org/W7161152260","https://openalex.org/W2132485147"],"abstract_inverted_index":{"Abstract":[0],"Low-frequency":[1],"lattice":[2,90],"vibrations":[3],"are":[4,77],"sensitive":[5],"to":[6,40],"intermolecular":[7],"interactions":[8],"and":[9,20,32,45,58,92,107,110,118,149],"crystal":[10,59],"packing,":[11],"but":[12,53,120],"reliable":[13],"interpretation":[14],"requires":[15],"more":[16],"than":[17],"matching":[18],"Raman":[19,27,105,148],"terahertz":[21],"(THz)":[22],"peak":[23],"positions.":[24],"Here,":[25],"low-wavenumber":[26],"spectroscopy,":[28,31],"THz":[29,150],"absorption":[30],"periodic":[33],"density":[34],"functional":[35],"theory":[36],"calculations":[37,71],"were":[38],"combined":[39],"investigate":[41],"L-alanine,":[42],"L-glutamic":[43],"acid,":[44],"L-glutamine,":[46],"which":[47],"share":[48],"a":[49,141],"common":[50],"\u03b1-amino-acid":[51],"backbone":[52],"differ":[54],"in":[55],"side-chain":[56,95],"chemistry":[57],"packing.":[60],"The":[61,138],"three":[62],"crystals":[63],"exhibited":[64],"distinct":[65],"low-frequency":[66,147],"spectral":[67],"profiles.":[68],"Periodic":[69],"PBE-D3":[70],"indicated":[72],"that":[73,127],"the":[74],"lower-frequency":[75],"modes":[76,85],"dominated":[78],"by":[79],"collective":[80],"rigid-molecule":[81],"librations,":[82],"whereas":[83],"higher-frequency":[84],"increasingly":[86],"involve":[87],"coupling":[88],"between":[89],"motion":[91],"internal":[93],"or":[94],"coordinates.":[96],"A":[97],"selection-rule-aware":[98],"comparison":[99],"based":[100],"on":[101],"frequency":[102,128],"proximity,":[103],"calculated":[104],"activities":[106],"infrared":[108],"intensities,":[109],"atomic":[111],"displacement":[112],"patterns":[113],"distinguished":[114],"Raman-selective,":[115],"IR-selective,":[116],"cross-technique-compatible,":[117],"near-coincident":[119],"vibrationally":[121],"non-equivalent":[122],"features.":[123],"These":[124],"findings":[125],"demonstrate":[126],"coincidence":[129],"alone":[130],"is":[131],"insufficient":[132],"for":[133,144],"establishing":[134],"Raman\u2013THz":[135],"mode":[136],"correspondence.":[137],"study":[139],"provides":[140],"mode-resolved":[142],"approach":[143],"interpreting":[145],"complementary":[146],"spectra":[151],"of":[152],"molecular":[153],"crystals.":[154]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-11-07T00:00:00"}
