{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T02:52:23Z","timestamp":1772074343202,"version":"3.50.1"},"reference-count":39,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2016,11,17]],"date-time":"2016-11-17T00:00:00Z","timestamp":1479340800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>In the present work, we have theoretically studied the one and two-photon absorption (OPA and TPA) probabilities of the native D-luciferin molecule and attempted to find the origin of its larger TPA cross-sections in polar solvents than in non-polar ones. The calculations using state-of-the-art linear and quadratic response theory in the framework of time-dependent density functional theory using hybrid B3LYP functional and cc-pVDZ basis set suggests that two-photon transition probability of this molecule increases with increasing solvent polarity. In order to explicate our present findings, we employed the generalized few-state-model and inspected the role of different optical channels related to the TPA process. We have found that the two-photon transition probability is always guided by a destructive interference term, the magnitude of which decreases with increasing solvent polarity. Furthermore, we have evaluated OPA parameters of D-luciferin and noticed that the the excitation energy is in very good agreement with the available experimental results.<\/jats:p>","DOI":"10.3390\/computation4040043","type":"journal-article","created":{"date-parts":[[2016,11,17]],"date-time":"2016-11-17T10:11:30Z","timestamp":1479377490000},"page":"43","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A Theoretical Study of One- and Two-Photon Activity of D-Luciferin"],"prefix":"10.3390","volume":"4","author":[{"given":"Mausumi","family":"Chattopadhyaya","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Kolkata 700009, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Md.","family":"Alam","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Kolkata 700009, India"},{"name":"Laboratoire de Chimie Quantique, Institut de Chimie, CNRS\/Universit\u00e9 de Strasbourg, 4 rue Blaise Pascal, Strasbourg 67000, France"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2016,11,17]]},"reference":[{"key":"ref_1","first-page":"237","article-title":"\u00dcber elementarakte mit zwei quantenspr\u00fcngen","volume":"9","year":"1931","journal-title":"Ann. Phys."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"142","DOI":"10.1039\/B915654B","article-title":"Neutral push-pull chromophores for nonlinear optical imaging of cell membranes","volume":"8","author":"Barsu","year":"2010","journal-title":"Org. Biomol. 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