Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons

Monthly Notices of the Royal Astronomical Society Oxford University Press 513:3 (2022) 3663-3681

Authors:

Bouthena Kerkeni, Dimitra Rigopoulou, Ismael Garcia-Bernete, D Tew, Patrick Roche, D Clary

Abstract:

We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ classical mechanics methods (Amber and Gaff) with improved atomic point charges, semi-empirical (PM3, and density functional tight binding), and density functional theory (B3LYP) and conduct global optimizations and frequency calculations in order to investigate the impact of PAH size on the vibrational band positions. We primarily focus on the following mid-infrared emission bands 3.3, 6.2, 7.7, 8.6, 11.3, 12.7, and 17.0 μm. We developed a general Frequency Scaling Function (⁠FSF⁠) to shift the bands and to provide a systematic comparison versus the three methods for each PAH. We first validate this procedure on IR scaled spectra from the NASA Ames PAH Database, and extend it to new large PAHs. We show that when the FSF is applied to the Amber and Gaff IR spectra, an agreement between the normal mode peak positions with those inferred from the B3LYP/4-31G model chemistry is achieved. As calculations become time intensive for large sized molecules Nc > 450, this proposed methodology has advantages. The FSF has enabled extending the investigations to large PAHs where we clearly see the emergence of the 17.0 μm feature, and the weakening of the 3.3 μm one. We finally investigate the trends in the 3.3 μm/17.0 μm PAH band ratio as a function of PAH size and its response following the exposure to fields of varying radiation intensities.

A new look at local ultraluminous infrared galaxies: the atlas and radiative transfer models of their complex physics

Monthly Notices of the Royal Astronomical Society Oxford University Press (OUP) 512:4 (2022) 5183-5213

Authors:

A Efstathiou, D Farrah, J Afonso, DL Clements, E González-Alfonso, M Lacy, S Oliver, V Papadopoulou Lesta, C Pearson, D Rigopoulou, M Rowan-Robinson, HWW Spoon, A Verma, L Wang

Low exposure long-baseline neutrino oscillation sensitivity of the DUNE experiment

Physical Review D American Physical Society (APS) 105:7 (2022) 072006

Authors:

A Abed Abud, B Abi, R Acciarri, MA Acero, MR Adames, G Adamov, D Adams, M Adinolfi, A Aduszkiewicz, J Aguilar, Z Ahmad, J Ahmed, B Aimard, B Ali-Mohammadzadeh, T Alion, K Allison, S Alonso Monsalve, M AlRashed, C Alt, A Alton, P Amedo, J Anderson, C Andreopoulos, M Andreotti, MP Andrews, F Andrianala, S Andringa, N Anfimov, A Ankowski, M Antoniassi, M Antonova, A Antoshkin, S Antusch, A Aranda-Fernandez, LO Arnold, MA Arroyave, J Asaadi, L Asquith, A Aurisano, V Aushev, D Autiero, M Ayala-Torres, F Azfar, A Back, H Back, JJ Back, C Backhouse, I Bagaturia, L Bagby, N Balashov, S Balasubramanian, P Baldi, B Baller, B Bambah, F Barao, G Barenboim, GJ Barker, W Barkhouse, C Barnes, G Barr, J Barranco Monarca, A Barros, N Barros, JL Barrow, A Basharina-Freshville, A Bashyal, V Basque, E Belchior, JBR Battat, F Battisti, F Bay, JL Bazo Alba, JF Beacom, E Bechetoille, B Behera, L Bellantoni, G Bellettini, V Bellini, O Beltramello, N Benekos, C Benitez Montiel, F Bento Neves, J Berger, S Berkman, P Bernardini, RM Berner, S Bertolucci, M Betancourt, A Betancur Rodríguez, A Bevan, Y Bezawada, TJC Bezerra, A Bhardwaj, V Bhatnagar, M Bhattacharjee, S Bhuller, B Bhuyan, S Biagi, J Bian, M Biassoni, K Biery, B Bilki, M Bishai, A Bitadze, A Blake, FDM Blaszczyk, GC Blazey, E Blucher, J Boissevain, S Bolognesi, T Bolton, L Bomben, M Bonesini, M Bongrand, C Bonilla-Diaz, F Bonini, A Booth, F Boran, S Bordoni, A Borkum, N Bostan, P Bour, C Bourgeois, D Boyden, J Bracinik, D Braga, D Brailsford, A Branca, A Brandt, J Bremer, C Brew, SJ Brice, C Brizzolari, C Bromberg, J Brooke, A Bross, G Brunetti, M Brunetti, N Buchanan, H Budd, I Butorov, I Cagnoli, D Caiulo, R Calabrese, P Calafiura, J Calcutt, M Calin, S Calvez, E Calvo, A Caminata, M Campanelli, D Caratelli, G Carini, B Carlus, MF Carneiro, P Carniti, I Caro Terrazas, H Carranza, T Carroll, JF Castaño Forero, A Castillo, C Castromonte, E Catano-Mur, C Cattadori, F Cavalier, F Cavanna, S Centro, G Cerati, A Cervelli, A Cervera Villanueva, M Chalifour, A Chappell, E Chardonnet, N Charitonidis, A Chatterjee, S Chattopadhyay, H Chen, M Chen, Y Chen, Z Chen, Y Cheon, D Cherdack, C Chi, S Childress, A Chiriacescu, G Chisnall, K Cho, S Choate, D Chokheli, PS Chong, A Christensen, D Christian, G Christodoulou, A Chukanov, M Chung, E Church, V Cicero, P Clarke, TE Coan, AG Cocco, JAB Coelho, N Colton, E Conley, R Conley, JM Conrad, M Convery, S Copello, L Cremaldi, L Cremonesi, JI Crespo-Anadón, M Crisler, E Cristaldo, R Cross, A Cudd, C Cuesta, Y Cui, D Cussans, O Dalager, H da Motta, L Da Silva Peres, C David, Q David, GS Davies, S Davini, J Dawson, K De, P Debbins, I De Bonis, MP Decowski, A de Gouvêa, PC De Holanda, IL De Icaza Astiz, A Deisting, P De Jong, A Delbart, D Delepine, M Delgado, A Dell’Acqua, P De Lurgio, JRT de Mello Neto, DM DeMuth, S Dennis, C Densham, GW Deptuch, A De Roeck, V De Romeri, G De Souza, R Devi, R Dharmapalan, M Dias, F Diaz, JS Díaz, S Di Domizio, L Di Giulio, P Ding, L Di Noto, C Distefano, R Diurba, M Diwan, Z Djurcic, D Doering, S Dolan, F Dolek, MJ Dolinski, L Domine, D Douglas, D Douillet, G Drake, F Drielsma, L Duarte, D Duchesneau, K Duffy, P Dunne, H Duyang, O Dvornikov, DA Dwyer, AS Dyshkant, M Eads, A Earle, D Edmunds, J Eisch, L Emberger, S Emery, A Ereditato, T Erjavec, CO Escobar, G Eurin, JJ Evans, E Ewart, AC Ezeribe, K Fahey, A Falcone, M Fani’, C Farnese, Y Farzan, D Fedoseev, J Felix, Y Feng, E Fernandez-Martinez, P Fernandez Menendez, M Fernandez Morales, F Ferraro, L Fields, P Filip, F Filthaut, A Fiorentini, M Fiorini, RS Fitzpatrick, W Flanagan, B Fleming, R Flight, S Fogarty, W Foreman, DV Forero, J Fowler, W Fox, J Franc, K Francis, D Franco, J Freeman, J Freestone, J Fried, A Friedland, F Fuentes Robayo, S Fuess, IK Furic, AP Furmanski, A Gabrielli, A Gago, H Gallagher, A Gallas, A Gallego-Ros, N Gallice, V Galymov, E Gamberini, T Gamble, F Ganacim, R Gandhi, R Gandrajula, F Gao, S Gao, D Garcia-Gamez, MÁ García-Peris, S Gardiner, D Gastler, J Gauvreau, G Ge, N Geffroy, B Gelli, A Gendotti, S Gent, Z Ghorbani-Moghaddam, P Giammaria, T Giammaria, D Gibin, I Gil-Botella, S Gilligan, C Girerd, AK Giri, D Gnani, O Gogota, M Gold, S Gollapinni, K Gollwitzer, RA Gomes, LV Gomez Bermeo, LS Gomez Fajardo, F Gonnella, JA Gonzalez-Cuevas, D Gonzalez-Diaz, M Gonzalez-Lopez, MC Goodman, O Goodwin, S Goswami, C Gotti, E Goudzovski, C Grace, R Gran, E Granados, P Granger, A Grant, C Grant, D Gratieri, P Green, L Greenler, J Greer, J Grenard, WC Griffith, M Groh, J Grudzinski, K Grzelak, W Gu, E Guardincerri, V Guarino, M Guarise, R Guenette, E Guerard, M Guerzoni, D Guffanti, A Guglielmi, B Guo, V Gupta, KK Guthikonda, R Gutierrez, P Guzowski, MM Guzzo, S Gwon, C Ha, A Habig, H Hadavand, R Haenni, A Hahn, J Haiston, P Hamacher-Baumann, T Hamernik, P Hamilton, J Han, DA Harris, J Hartnell, T Hartnett, J Harton, T Hasegawa, C Hasnip, R Hatcher, KW Hatfield, A Hatzikoutelis, C Hayes, K Hayrapetyan, J Hays, E Hazen, M He, A Heavey, KM Heeger, J Heise, S Henry, MA Hernandez Morquecho, K Herner, J Hewes, T Hill, SJ Hillier, A Himmel, E Hinkle, LR Hirsch, J Ho, J Hoff, A Holin, E Hoppe, GA Horton-Smith, M Hostert, A Hourlier, B Howard, R Howell, I Hristova, MS Hronek, J Huang, G Iles, N Ilic, AM Iliescu, R Illingworth, G Ingratta, A Ioannisian, B Irwin, L Isenhower, R Itay, CM Jackson, V Jain, E James, W Jang, B Jargowsky, F Jediny, D Jena, YS Jeong, C Jesús-Valls, X Ji, L Jiang, S Jiménez, A Jipa, R Johnson, N Johnston, B Jones, SB Jones, M Judah, CK Jung, T Junk, Y Jwa, M Kabirnezhad, A Kaboth, I Kadenko, D Kaira, I Kakorin, A Kalitkina, F Kamiya, N Kaneshige, G Karagiorgi, G Karaman, A Karcher, M Karolak, Y Karyotakis, S Kasai, SP Kasetti, L Kashur, N Kazaryan, E Kearns, P Keener, KJ Kelly, E Kemp, O Kemularia, W Ketchum, SH Kettell, M Khabibullin, A Khotjantsev, A Khvedelidze, D Kim, B King, B Kirby, M Kirby, J Klein, K Koehler, LW Koerner, DH Koh, S Kohn, PP Koller, L Kolupaeva, D Korablev, M Kordosky, T Kosc, U Kose, VA Kostelecký, K Kothekar, L Kreczko, F Krennrich, I Kreslo, W Kropp, Y Kudenko, VA Kudryavtsev, S Kulagin, J Kumar, P Kumar, R Kumar, P Kunze, N Kurita, C Kuruppu, V Kus, T Kutter, J Kvasnicka, D Kwak, A Lambert, BJ Land, CE Lane, K Lang, T Langford, M Langstaff, J Larkin, P Lasorak, D Last, C Lastoria, A Laundrie, G Laurenti, A Lawrence, I Lazanu, R LaZur, M Lazzaroni, T Le, S Leardini, J Learned, P LeBrun, T LeCompte, C Lee, SY Lee, G Lehmann Miotto, R Lehnert, MA Leigui de Oliveira, M Leitner, LM Lepin, SW Li, T Li, Y Li, H Liao, CS Lin, Q Lin, S Lin, RA Lineros, J Ling, A Lister, BR Littlejohn, J Liu, S Lockwitz, T Loew, M Lokajicek, I Lomidze, K Long, T Lord, JM LoSecco, WC Louis, X-G Lu, KB Luk, B Lunday, X Luo, E Luppi, T Lux, VP Luzio, D MacFarlane, AA Machado, P Machado, CT Macias, JR Macier, A Maddalena, A Madera, P Madigan, S Magill, K Mahn, A Maio, A Major, JA Maloney, G Mandrioli, RC Mandujano, J Maneira, L Manenti, S Manly, A Mann, K Manolopoulos, M Manrique Plata, VN Manyam, L Manzanillas, M Marchan, A Marchionni, W Marciano, D Marfatia, C Mariani, J Maricic, R Marie, F Marinho, AD Marino, D Marsden, M Marshak, CM Marshall, J Marshall, J Marteau, J Martin-Albo, N Martinez, DA Martinez Caicedo, P Martínez Miravé, S Martynenko, V Mascagna, K Mason, A Mastbaum, F Matichard, S Matsuno, J Matthews, C Mauger, N Mauri, K Mavrokoridis, I Mawby, R Mazza, A Mazzacane, E Mazzucato, T McAskill, E McCluskey, N McConkey, KS McFarland, C McGrew, A McNab, A Mefodiev, P Mehta, P Melas, O Mena, H Mendez, P Mendez, DP Méndez, A Menegolli, G Meng, MD Messier, W Metcalf, T Mettler, M Mewes, H Meyer, T Miao, G Michna, T Miedema, V Mikola, R Milincic, G Miller, W Miller, J Mills, C Milne, O Mineev, A Minotti, OG Miranda, S Miryala, CS Mishra, SR Mishra, A Mislivec, D Mladenov, I Mocioiu, K Moffat, N Moggi, R Mohanta, TA Mohayai, N Mokhov, J Molina, L Molina Bueno, E Montagna, A Montanari, C Montanari, D Montanari, LM Montano Zetina, J Moon, SH Moon, M Mooney, AF Moor, D Moreno, C Morris, C Mossey, E Motuk, CA Moura, J Mousseau, G Mouster, W Mu, L Mualem, J Mueller, M Muether, S Mufson, F Muheim, A Muir, M Mulhearn, D Munford, H Muramatsu, S Murphy, J Musser, J Nachtman, S Nagu, M Nalbandyan, R Nandakumar, D Naples, S Narita, A Nath, A Navrer-Agasson, N Nayak, M Nebot-Guinot, K Negishi, JK Nelson, J Nesbit, M Nessi, D Newbold, M Newcomer, D Newhart, H Newton, R Nichol, F Nicolas-Arnaldos, E Niner, K Nishimura, A Norman, A Norrick, R Northrop, P Novella, JA Nowak, M Oberling, JP Ochoa-Ricoux, A Olivier, A Olshevskiy, Y Onel, Y Onishchuk, J Ott, L Pagani, S Pakvasa, G Palacio, O Palamara, S Palestini, JM Paley, M Pallavicini, C Palomares, JL Palomino-Gallo, W Panduro Vazquez, E Pantic, V Paolone, V Papadimitriou, R Papaleo, A Papanestis, S Paramesvaran, S Parke, E Parozzi, Z Parsa, M Parvu, S Pascoli, L Pasqualini, J Pasternak, J Pater, C Patrick, L Patrizii, RB Patterson, SJ Patton, T Patzak, A Paudel, B Paulos, L Paulucci, Z Pavlovic, G Pawloski, D Payne, V Pec, SJM Peeters, E Pennacchio, A Penzo, OLG Peres, J Perry, D Pershey, G Pessina, G Petrillo, C Petta, R Petti, V Pia, F Piastra, L Pickering, F Pietropaolo, R Plunkett, R Poling, X Pons, N Poonthottathil, F Poppi, S Pordes, J Porter, M Potekhin, R Potenza, BVKS Potukuchi, J Pozimski, M Pozzato, S Prakash, T Prakash, M Prest, S Prince, F Psihas, D Pugnere, X Qian, JL Raaf, V Radeka, J Rademacker, B Radics, A Rafique, E Raguzin, M Rai, M Rajaoalisoa, I Rakhno, A Rakotonandrasana, L Rakotondravohitra, YA Ramachers, R Rameika, MA Ramirez Delgado, B Ramson, A Rappoldi, G Raselli, P Ratoff, S Raut, RF Razakamiandra, E Rea, JS Real, B Rebel, M Reggiani-Guzzo, T Rehak, J Reichenbacher, SD Reitzner, H Rejeb Sfar, A Renshaw, S Rescia, F Resnati, A Reynolds, M Ribas, S Riboldi, C Riccio, G Riccobene, LCJ Rice, J Ricol, A Rigamonti, Y Rigaut, D Rivera, A Robert, L Rochester, M Roda, P Rodrigues, MJ Rodriguez Alonso, E Rodriguez Bonilla, J Rodriguez Rondon, S Rosauro-Alcaraz, M Rosenberg, P Rosier, B Roskovec, M Rossella, M Rossi, J Rout, P Roy, A Rubbia, C Rubbia, B Russell, D Ruterbories, A Rybnikov, A Saa-Hernandez, R Saakyan, S Sacerdoti, T Safford, N Sahu, P Sala, N Samios, O Samoylov, MC Sanchez, V Sandberg, DA Sanders, D Sankey, S Santana, M Santos-Maldonado, N Saoulidou, P Sapienza, C Sarasty, I Sarcevic, G Savage, V Savinov, A Scaramelli, A Scarff, A Scarpelli, H Schellman, S Schifano, P Schlabach, D Schmitz, K Scholberg, A Schukraft, E Segreto, A Selyunin, CR Senise, J Sensenig, M Seoane, A Sergi, D Sgalaberna, MH Shaevitz, S Shafaq, M Shamma, R Sharankova, HR Sharma, R Sharma, T Shaw, C Shepherd-Themistocleous, A Sheshukov, S Shin, I Shoemaker, D Shooltz, R Shrock, H Siegel, L Simard, F Simon, J Sinclair, G Sinev, Jaydip Singh, J Singh, L Singh, V Singh, R Sipos, FW Sippach, G Sirri, A Sitraka, K Siyeon, K Skarpaas, A Smith, E Smith, P Smith, J Smolik, M Smy, EL Snider, P Snopok, D Snowden-Ifft, M Soares Nunes, H Sobel, M Soderberg, S Sokolov, CJ Solano Salinas, S Söldner-Rembold, SR Soleti, N Solomey, V Solovov, WE Sondheim, M Sorel, A Sotnikov, J Soto-Oton, A Sousa, K Soustruznik, F Spagliardi, M Spanu, J Spitz, NJC Spooner, K Spurgeon, M Stancari, L Stanco, R Stein, HM Steiner, AF Steklain Lisbôa, J Stewart, B Stillwell, J Stock, F Stocker, T Stokes, M Strait, T Strauss, A Stuart, JG Suarez, H Sullivan, D Summers, A Surdo, V Susic, L Suter, CM Sutera, R Svoboda, B Szczerbinska, AM Szelc, HA Tanaka, B Tapia Oregui, A Tapper, S Tariq, E Tatar, R Tayloe, AM Teklu, M Tenti, K Terao, CA Ternes, F Terranova, G Testera, T Thakore, A Thea, JL Thompson, C Thorn, SC Timm, V Tishchenko, L Tomassetti, A Tonazzo, D Torbunov, M Torti, M Tortola, F Tortorici, N Tosi, D Totani, M Toups, C Touramanis, R Travaglini, J Trevor, S Trilov, WH Trzaska, Y Tsai, Y-T Tsai, Z Tsamalaidze, KV Tsang, N Tsverava, S Tufanli, C Tull, E Tyley, M Tzanov, L Uboldi, MA Uchida, J Urheim, T Usher, S Uzunyan, MR Vagins, P Vahle, GA Valdiviesso, R Valentim, Z Vallari, E Vallazza, JWF Valle, S Vallecorsa, R Van Berg, RG Van de Water, F Varanini, D Vargas, G Varner, J Vasel, S Vasina, G Vasseur, N Vaughan, K Vaziri, S Ventura, A Verdugo, S Vergani, MA Vermeulen, M Verzocchi, M Vicenzi, H Vieira de Souza, C Vignoli, C Vilela, B Viren, T Vrba, T Wachala, AV Waldron, M Wallbank, C Wallis, H Wang, J Wang, L Wang, MHLS Wang, Y Wang, Y Wang, K Warburton, D Warner, MO Wascko, D Waters, A Watson, P Weatherly, A Weber, M Weber, H Wei, A Weinstein, D Wenman, M Wetstein, A White, LH Whitehead, D Whittington, MJ Wilking, C Wilkinson, Z Williams, F Wilson, RJ Wilson, W Wisniewski, J Wolcott, T Wongjirad, A Wood, K Wood, E Worcester, M Worcester, C Wret, W Wu, W Wu, Y Xiao, F Xie, E Yandel, G Yang, K Yang, T Yang, A Yankelevich, N Yershov, K Yonehara, T Young, B Yu, H Yu, H Yu, J Yu, W Yuan, R Zaki, J Zalesak, L Zambelli, B Zamorano, A Zani, L Zazueta, GP Zeller, J Zennamo, K Zeug, C Zhang, M Zhao, E Zhivun, G Zhu, ED Zimmerman, S Zucchelli, J Zuklin, V Zutshi, R Zwaska

Unveiling the main sequence to starburst transition region with a sample of intermediate redshift luminous infrared galaxies

Monthly Notices of the Royal Astronomical Society Oxford University Press (OUP) 512:2 (2022) 2371-2388

Authors:

L Hogan, D Rigopoulou, S García-Burillo, A Alonso-Herrero, L Barrufet, F Combes, I García-Bernete, GE Magdis, M Pereira-Santaella, N Thatte, A Weiß

A technique to select the most obscured galaxy nuclei

(2022)

Authors:

I García-Bernete, D Rigopoulou, S Aalto, HWW Spoon, A Hernán-Caballero, A Efstathiou, PF Roche, S König