{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T16:20:20Z","timestamp":1788970820244,"version":"build-2803163510"},"reference-count":40,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004607","name":"Guangxi Natural Science Foundation","doi-asserted-by":"publisher","award":["2025GXNSFAA069795"],"award-info":[{"award-number":["2025GXNSFAA069795"]}],"id":[{"id":"10.13039\/501100004607","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62261012"],"award-info":[{"award-number":["62261012"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010255","name":"Guangxi Key Laboratory of Automatic Detection Technology and Instrument Foundation","doi-asserted-by":"publisher","award":["GuiKeLT2600640021"],"award-info":[{"award-number":["GuiKeLT2600640021"]}],"id":[{"id":"10.13039\/501100010255","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2027,1]]},"DOI":"10.1016\/j.saa.2026.128596","type":"journal-article","created":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T15:11:58Z","timestamp":1786374718000},"page":"128596","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P2","title":["Terahertz spectral analysis of nicotinamide: A comparative study of density functional theory and first-principles molecular dynamics"],"prefix":"10.1016","volume":"364","author":[{"given":"Xianhua","family":"Yin","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiakai","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yishan","family":"Tian","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junrong","family":"Su","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kang","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Binyi","family":"Qin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"2","key":"10.1016\/j.saa.2026.128596_bb0005","doi-asserted-by":"crossref","first-page":"74","DOI":"10.3390\/cryst4020074","article-title":"Terahertz vibrations and hydrogen-bonded networks in crystals","volume":"4","author":"Takahashi","year":"2014","journal-title":"Crystals"},{"issue":"13","key":"10.1016\/j.saa.2026.128596_bb0010","doi-asserted-by":"crossref","first-page":"2558","DOI":"10.1021\/acs.jpca.6b11049","article-title":"Temperature dependence in the terahertz spectrum of nicotinamide: anharmonicity and hydrogen-bonded network","volume":"121","author":"Takahashi","year":"2017","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2026.128596_bb0015","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijbiomac.2025.141463","article-title":"Encouraging collagen and epithelial layer formation via poly (lactic acid)\/hyaluronic acid hybrid wound dressing containing niacinamide","volume":"306","author":"Shams","year":"2025","journal-title":"Int. J. Biol. Macromol."},{"key":"10.1016\/j.saa.2026.128596_bb0020","doi-asserted-by":"crossref","first-page":"116866","DOI":"10.1016\/j.jphotochem.2025.116866","article-title":"Terahertz spectral of RS-ibuprofen and its enantiomer S-(+)-ibuprofen","volume":"473","author":"Yin","year":"2026","journal-title":"J. Photochem. Photobiol. A Chem."},{"key":"10.1016\/j.saa.2026.128596_bb0025","doi-asserted-by":"crossref","DOI":"10.1016\/j.snb.2025.137252","article-title":"Ultrasensitive terahertz microfluidic biosensor integrated with tetrahedral DNA nanostructure for specific detection of live cancer cells","volume":"428","author":"Shen","year":"2025","journal-title":"Sens. Actuators B"},{"key":"10.1016\/j.saa.2026.128596_bb0030","doi-asserted-by":"crossref","DOI":"10.1016\/j.trac.2025.118342","article-title":"Advances in terahertz biochemical sensing analysis: metasensor enhancement, multi-parameter characterization, and nanomaterial modification","volume":"191","author":"Shen","year":"2025","journal-title":"TrAC Trends Anal. Chem."},{"issue":"9","key":"10.1016\/j.saa.2026.128596_bb0035","doi-asserted-by":"crossref","DOI":"10.3390\/cryst10090760","article-title":"Cocrystal formation through solid-state reaction between ibuprofen and nicotinamide revealed using THz and IR spectroscopy with multivariate analysis","volume":"10","author":"Ishihara","year":"2020","journal-title":"Crystals"},{"issue":"4","key":"10.1016\/j.saa.2026.128596_bb0040","doi-asserted-by":"crossref","first-page":"476","DOI":"10.1109\/TTHZ.2024.3410680","article-title":"Structural investigation of cocrystal formed between theophylline and nicotinamide based on terahertz and raman spectroscopy","volume":"14","author":"Qin","year":"2024","journal-title":"IEEE Trans. Terahertz Sci. Technol."},{"key":"10.1016\/j.saa.2026.128596_bb0045","doi-asserted-by":"crossref","DOI":"10.1016\/j.saa.2025.126215","article-title":"Vibrational spectroscopy investigation of ternary co-crystal formation of nitrofurantoin, nicotinamide and fumaric acid","volume":"338","author":"Yang","year":"2025","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.saa.2026.128596_bb0050","doi-asserted-by":"crossref","DOI":"10.1016\/j.saa.2020.119309","article-title":"Terahertz spectroscopic characterizations and DFT calculations of indomethacin cocrystals with nicotinamide and saccharin","volume":"249","author":"Xu","year":"2021","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc."},{"issue":"3","key":"10.1016\/j.saa.2026.128596_bb0055","doi-asserted-by":"crossref","first-page":"1537","DOI":"10.1080\/10406638.2023.2200954","article-title":"Molecular structure, hydrogen bonding interactions and docking simulations of nicotinamide (monomeric and trimeric models) by using spectroscopy and theoretical approach","volume":"44","author":"Verma","year":"2024","journal-title":"Polycycl. Aromat. Compd."},{"issue":"1","key":"10.1016\/j.saa.2026.128596_bb0060","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1039\/D5CE01018G","article-title":"Study on terahertz spectroscopy and weak intermolecular interactions of methylparaben under temperature effects","volume":"28","author":"Tang","year":"2026","journal-title":"CrystEngComm"},{"key":"10.1016\/j.saa.2026.128596_bb0065","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijpharm.2024.123767","article-title":"Vibrational spectroscopic detection and analysis of salicylic acid and aspirin binary cocrystal","volume":"651","author":"Peng","year":"2024","journal-title":"Int. J. Pharm."},{"issue":"5","key":"10.1016\/j.saa.2026.128596_bb0070","article-title":"Vibrational spectroscopy by means of first-principles molecular dynamics simulations","volume":"12","author":"Ditler","year":"2022","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"10.1016\/j.saa.2026.128596_bb0075","series-title":"Computational Methods for the Analysis of Non-Covalent Interactions","first-page":"297","article-title":"Graphically revealing weak interactions in dynamic environments using amIGM method","author":"Lu","year":"2025"},{"key":"10.1016\/j.saa.2026.128596_bb0080","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/10408347.2025.2527748","article-title":"A comprehensive review of terahertz time-domain spectroscopy for Agri-food safety detection: enhanced sensing performance through multidisciplinary technology integration","author":"Zhang","year":"2025","journal-title":"Crit. Rev. Anal. Chem."},{"key":"10.1016\/j.saa.2026.128596_bb0085","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.141583","article-title":"Low-frequency vibrational modes and weak interactions of 4-hydroxybenzoic acid and methylparaben studied by terahertz spectroscopy combined with solid-state density functional theory","volume":"1331","author":"Chen","year":"2025","journal-title":"J. Mol. Struct."},{"issue":"7","key":"10.1016\/j.saa.2026.128596_bb0090","doi-asserted-by":"crossref","DOI":"10.3390\/app12073475","article-title":"Polymer pellet fabrication for accurate THz-TDS measurements","volume":"12","author":"Murphy","year":"2022","journal-title":"Appl. Sci."},{"key":"10.1016\/j.saa.2026.128596_bb0095","doi-asserted-by":"crossref","first-page":"127072","DOI":"10.1016\/j.saa.2025.127072","article-title":"Assignment of terahertz spectral vibrational modes and analysis of intermolecular interactions for veratric acid and vanillic acid","author":"Chen","year":"2026","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc. 348"},{"key":"10.1016\/j.saa.2026.128596_bb0100","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2023.136428","article-title":"Probing low-frequency terahertz calculation: a comparison between periodic boundary conditions and cluster models","volume":"1294","author":"Tang","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.saa.2026.128596_bb0105","doi-asserted-by":"crossref","DOI":"10.21577\/0100-4042.20260014","article-title":"Qualitative and quantitative study of intermolecular weak interactions for benzoic acid and anisic acid using terahertz spectroscopy combined with DFT","volume":"49","author":"Huang","year":"2026","journal-title":"Quim. Nova"},{"issue":"19","key":"10.1016\/j.saa.2026.128596_bb0110","doi-asserted-by":"crossref","DOI":"10.1063\/5.0007045","article-title":"CP2K: an electronic structure and molecular dynamics software package-quickstep: efficient and accurate electronic structure calculations","volume":"152","author":"K\u00fchne","year":"2020","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128596_bb0115","doi-asserted-by":"crossref","first-page":"1237","DOI":"10.1021\/acs.jpcb.5c05851","article-title":"The cp2k program package made simple","volume":"130","author":"Marcella Iannuzzi","year":"2026","journal-title":"J. Phys. Chem. B."},{"issue":"1","key":"10.1016\/j.saa.2026.128596_bb0120","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1002\/wcms.1159","article-title":"Cp2k: atomistic simulations of condensed matter systems","volume":"4","author":"Hutter","year":"2014","journal-title":"WIREs Comput. Mol. Sci."},{"issue":"36","key":"10.1016\/j.saa.2026.128596_bb0125","doi-asserted-by":"crossref","first-page":"20038","DOI":"10.1039\/D1CP02496E","article-title":"The necessity of periodic boundary conditions for the accurate calculation of crystalline terahertz spectra","volume":"23","author":"Banks","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"9","key":"10.1016\/j.saa.2026.128596_bb0130","doi-asserted-by":"crossref","first-page":"3385","DOI":"10.1021\/acs.molpharmaceut.2c00509","article-title":"Low-frequency vibrational spectroscopy and quantum mechanical simulations of the crystalline polymorphs of the antiviral drug ribavirin","volume":"19","author":"Davis","year":"2022","journal-title":"Mol. Pharm."},{"issue":"15","key":"10.1016\/j.saa.2026.128596_bb0135","doi-asserted-by":"crossref","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"issue":"8","key":"10.1016\/j.saa.2026.128596_bb0140","doi-asserted-by":"crossref","first-page":"3522","DOI":"10.1021\/cg200429j","article-title":"Cocrystals of fenamic acids with nicotinamide","volume":"11","author":"Fabian","year":"2011","journal-title":"Cryst. Growth Des."},{"issue":"18","key":"10.1016\/j.saa.2026.128596_bb0145","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"issue":"7","key":"10.1016\/j.saa.2026.128596_bb0150","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the damping function in dispersion corrected density functional theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"issue":"1","key":"10.1016\/j.saa.2026.128596_bb0155","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","article-title":"Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions","volume":"72","author":"Krishnan","year":"1980","journal-title":"J. Chem. Phys."},{"issue":"18","key":"10.1016\/j.saa.2026.128596_bb0160","doi-asserted-by":"crossref","first-page":"6608","DOI":"10.1039\/c3cp44302g","article-title":"Computing vibrational spectra from ab initio molecular dynamics","volume":"15","author":"Thomas","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"1","key":"10.1016\/j.saa.2026.128596_bb0165","doi-asserted-by":"crossref","DOI":"10.1063\/1.3462278","article-title":"Structure and vibrational spectra of small water clusters from first principles simulations","volume":"133","author":"Kang","year":"2010","journal-title":"J. Chem. Phys."},{"issue":"4","key":"10.1016\/j.saa.2026.128596_bb0170","doi-asserted-by":"crossref","first-page":"382","DOI":"10.1007\/s10762-019-00643-8","article-title":"Exploring the reliability of DFT calculations of the infrared and terahertz spectra of sodium peroxodisulfate","volume":"41","author":"Kendrick","year":"2020","journal-title":"J. Infrared Millim. Terahertz Waves"},{"issue":"5","key":"10.1016\/j.saa.2026.128596_bb0175","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: a multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"issue":"8","key":"10.1016\/j.saa.2026.128596_bb0180","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1002\/jcc.26812","article-title":"Independent gradient model based on Hirshfeld partition: a new method for visual study of interactions in chemical systems","volume":"43","author":"Lu","year":"2022","journal-title":"J. Comput. Chem."},{"issue":"29","key":"10.1016\/j.saa.2026.128596_bb0185","doi-asserted-by":"crossref","DOI":"10.1002\/anie.202504895","article-title":"Visualization analysis of covalent and noncovalent interactions in real space","volume":"64","author":"Lu","year":"2025","journal-title":"Angew. Chem. Int. Ed."},{"issue":"4","key":"10.1016\/j.saa.2026.128596_bb0190","doi-asserted-by":"crossref","DOI":"10.7566\/JPSJ.87.041015","article-title":"First-principles lattice dynamics method for strongly anharmonic crystals","volume":"87","author":"Tadano","year":"2018","journal-title":"J. Physical Soc. Japan"},{"issue":"1","key":"10.1016\/j.saa.2026.128596_bb0195","doi-asserted-by":"crossref","first-page":"17875","DOI":"10.1038\/s41598-020-74872-6","article-title":"Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics","volume":"10","author":"Wang","year":"2020","journal-title":"Sci. Rep."},{"issue":"1","key":"10.1016\/j.saa.2026.128596_bb0200","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142526011674?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142526011674?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T16:02:25Z","timestamp":1788969745000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142526011674"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,1]]},"references-count":40,"alternative-id":["S1386142526011674"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2026.128596","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2027,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Terahertz spectral analysis of nicotinamide: A comparative study of density functional theory and first-principles molecular dynamics","name":"articletitle","label":"Article Title"},{"value":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.saa.2026.128596","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"128596"}}