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A"},{"key":"10.1016\/j.cpc.2024.109349_bib0084","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1002\/qj.49709440205","article-title":"The photochemistry of stratospheric ozone","volume":"94","author":"D\u00fctsch","year":"1968","journal-title":"Q. J. R. Meteorol. Soc."},{"key":"10.1016\/j.cpc.2024.109349_bib0085","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.88.085117","article-title":"Optimized norm-conserving vanderbilt pseudopotentials","volume":"88","author":"Hamann","year":"2013","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.cpc.2024.109349_bib0086","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1038\/s42005-022-01086-9","article-title":"Second harmonic Hall responses of insulators as a probe of berry curvature dipole","volume":"5","author":"Okyay","year":"2022","journal-title":"Commun. Phys."},{"key":"10.1016\/j.cpc.2024.109349_bib0087","doi-asserted-by":"crossref","first-page":"6417","DOI":"10.1021\/acs.jctc.8b00750","article-title":"Identifying electronic modes by Fourier transform from delta-kick time-evolution TDDFT calculations","volume":"14","author":"Sinha-Roy","year":"2018","journal-title":"J. Chem. Theory. Comput."},{"key":"10.1016\/j.cpc.2024.109349_bib0088","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/j.physa.2014.08.071","article-title":"A time-asymmetric delta-kicked model for the quantum Ratchet effect","volume":"416","author":"Chen","year":"2014","journal-title":"Physica A"},{"key":"10.1016\/j.cpc.2024.109349_bib0089","doi-asserted-by":"crossref","first-page":"2639","DOI":"10.1038\/s41467-019-10610-5","article-title":"Direct band-gap crossover in epitaxial monolayer boron nitride","volume":"10","author":"Elias","year":"2019","journal-title":"Nat. Commun"},{"key":"10.1016\/j.cpc.2024.109349_bib0090","article-title":"Optical absorption of single-layer hexagonal boron nitride in the ultraviolet","volume":"32","author":"Henriques","year":"2020","journal-title":"J. Phys.: Condens. Matter"},{"key":"10.1016\/j.cpc.2024.109349_bib0091","doi-asserted-by":"crossref","DOI":"10.1088\/1367-2630\/aba76c","article-title":"Simulation of attosecond transient soft X-ray absorption in solids using generalized Kohn-Sham real-time time-dependent density functional theory","volume":"22","author":"Pemmaraju","year":"2020","journal-title":"New J. Phys."},{"key":"10.1016\/j.cpc.2024.109349_bib0092","doi-asserted-by":"crossref","first-page":"3798","DOI":"10.1063\/1.1656857","article-title":"A powder technique for the evaluation of nonlinear optical materials","volume":"39","author":"Kurtz","year":"1968","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.cpc.2024.109349_bib0093","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1107\/S0021889876010789","article-title":"A second harmonic analyzer for the detection of non-centrosymmetry","volume":"9","author":"Dougherty","year":"1976","journal-title":"J. Appl. Crystallogr."},{"key":"10.1016\/j.cpc.2024.109349_bib0094","doi-asserted-by":"crossref","first-page":"12085","DOI":"10.1039\/D0TC02036B","article-title":"High harmonic generation in graphene-boron nitride heterostructures","volume":"8","author":"Chen","year":"2020","journal-title":"J. Mater. Chem. C"},{"key":"10.1016\/j.cpc.2024.109349_bib0095","doi-asserted-by":"crossref","first-page":"262","DOI":"10.1038\/nphys3946","article-title":"High-harmonic generation from an atomically thin semiconductor","volume":"13","author":"Liu","year":"2017","journal-title":"Nat. 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