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Page 1
The seventh blind test of crystal structure prediction: structure ranking methods.
Hunnisett LM, Francia N, Nyman J, Abraham NS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Beran GJO, Bhardwaj RM, Bianco R, Bis JA, Boese AD, Bramley J, Braun DE, Butler PWV, Cadden J, Carino S, Červinka C, Chan EJ, Chang C, Clarke SM, Coles SJ, Cook CJ, Cooper RI, Darden T, Day GM, Deng W, Dietrich H, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Galanakis N, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hoja J, Hone J, Hong R, Hušák M, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Klimeš J, Kostková V, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Lončarić I, Lubach JW, Ludík J, Maryewski AA, Marom N, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mladineo B, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Parkin S, Parunov A, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Sasikumar K, Sek… See abstract for full author list ➔ Hunnisett LM, et al. Among authors: ikabata y. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Dec 1. doi: 10.1107/S2052520624008679. Online ahead of print. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024. PMID: 39418598
The seventh blind test of crystal structure prediction: structure generation methods.
Hunnisett LM, Nyman J, Francia N, Abraham NS, Adjiman CS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Bhardwaj RM, Bier I, Bis JA, Boese AD, Bowskill DH, Bramley J, Brandenburg JG, Braun DE, Butler PWV, Cadden J, Carino S, Chan EJ, Chang C, Cheng B, Clarke SM, Coles SJ, Cooper RI, Couch R, Cuadrado R, Darden T, Day GM, Dietrich H, Ding Y, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Glover J, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hofmann DWM, Hoja J, Hone J, Hong R, Hutchison G, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Khakimov D, Konstantinopoulos S, Kuleshova LN, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Liu ZP, Lubach JW, Marom N, Maryewski AA, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Pantelides CC, Parkin S, Pickard CJ, Pilia L, Pivina T, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutze… See abstract for full author list ➔ Hunnisett LM, et al. Among authors: ikabata y. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Dec 1. doi: 10.1107/S2052520624007492. Online ahead of print. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024. PMID: 39405196
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations.
Nakai H, Kobayashi M, Yoshikawa T, Seino J, Ikabata Y, Nishimura Y. Nakai H, et al. Among authors: ikabata y. J Phys Chem A. 2023 Jan 26;127(3):589-618. doi: 10.1021/acs.jpca.2c06965. Epub 2023 Jan 11. J Phys Chem A. 2023. PMID: 36630608 Review.
Direct Near Infrared Light-Activatable Phthalocyanine Catalysts.
Katsurayama Y, Ikabata Y, Maeda H, Segi M, Nakai H, Furuyama T. Katsurayama Y, et al. Among authors: ikabata y. Chemistry. 2022 Jan 10;28(2):e202103223. doi: 10.1002/chem.202103223. Epub 2021 Dec 16. Chemistry. 2022. PMID: 34734432
31 results