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WoS SCOPUS Document Type Document Title Abstract Authors Affiliation ResearcherID (WoS) AuthorsID (SCOPUS) Author Email(s) Journal Name JCR Abbreviation ISSN eISSN Volume Issue WoS Edition WoS Category JCR Year IF JCR (%) FWCI ⓘ FWCI Update Date WoS Citation SCOPUS Citation Keywords (WoS) KeywordsPlus (WoS) Keywords (SCOPUS) KeywordsPlus (SCOPUS) Language Publication Stage Publication Year Publication Date DOI JCR Link DOI Link WOS Link SCOPUS Link
○ ○ Article ⓘ Genome-wide identification and expression profiling of Alba gene family members in response to abiotic stress in tomato (Solanum lycopersicum L.) ⓘ Background Alba (Acetylation lowers binding affinity) proteins are an ancient family of nucleic acid-binding proteins that function in gene regulation, RNA metabolism, mRNA translatability, developmental processes, and stress adaptation. However, comprehensive bioinformatics analysis on the Alba gene family of Solanum lycopersicum has not been reported previously. Results In the present study, we undertook the first comprehensive genome-wide characterization of the Alba gene family in tomato (Solanum lycopersicum L.). We identified eight tomato Alba genes, which were classified into two groups: genes containing a single Alba domain and genes with a generic Alba domain and RGG/RG repeat motifs. Cis-regulatory elements and target sites for miRNAs, which function in plant development and stress responses, were prevalent in SlAlba genes. To explore the structure-function relationships of tomato Alba proteins, we predicted their 3D structures, highlighting their likely interactions with several putative ligands. Confocal microscopy revealed that SlAlba-GFP fusion proteins were localized to the nucleus and cytoplasm, consistent with putative roles in various signalling cascades. Expression profiling revealed the differential expression patterns of most SlAlba genes across diverse organs. SlAlba1 and SlAlba2 were predominantly expressed in flowers, whereas SlAlba5 expression peaked in 1 cm-diameter fruits. The SlAlba genes were differentially expressed (up- or downregulated) in response to different abiotic stresses. All but one of these genes were induced by abscisic acid treatment, pointing to their possible regulatory roles in stress tolerance via an abscisic acid-dependent pathway. Furthermore, co-expression of SlAlba genes with multiple genes related to several metabolic pathways spotlighted their crucial roles in various biological processes and signalling. Conclusions Our characterization of SlAlba genes should facilitate the discovery of additional genes associated with organ and fruit development as well as abiotic stress adaptation in tomato. ⓘ Wai, Antt Htet; Cho, Lae-Hyeon; Peng, Xin; Waseem, Muhammad; Lee, Do-jin; Lee, Je-Min; Kim, Chang-Kil; Chung, Mi-Young ⓘ Sunchon Natl Univ, Dept Agr Educ, 413 Jungangno, Sunchon 540950, Jeonnam, South Korea; Yangon Univ Educ, Dept Biol, Kamayut Township 11041, Yangon Region, Myanmar; Pusan Natl Univ, Coll Nat Resources & Life Sci, Dept Plant Biosci, Miryang Si 50463, Gyeongsangnam D, South Korea; South China Agr Univ, Inst Genom & Bioinformat, Guangzhou, Peoples R China; South China Agr Univ, Coll Hort, Guangzhou, Peoples R China; Kyungpook Natl Univ, Dept Hort, Daegu, South Korea ⓘ Wai, Antt/AAG-9099-2021; Waseem, Muhammad/C-8001-2015; Lee, Je Min/F-9797-2014; WASEEM, MUHAMMAD/K-9284-2019; Lee, Je/AAE-7496-2020 ⓘ 57196010294; 35110429900; 57224724676; 57203320375; 7406659787; 8885729900; 7409880701; 24821361600 ⓘ queen@sunchon.ac.kr; ⓘ BMC PLANT BIOLOGY ⓘ BMC PLANT BIOL ⓘ 1471-2229 21 1 SCIE PLANT SCIENCES ⓘ 2021 5.26 12.3 0.74 2025-07-30 ⓘ 10 10 Alba genes; Solanum lycopersicum; Abiotic stress; Expression profiling; Subcellular localization; 3D structure; Gene co-expression network ⓘ ARCHAEAL CHROMATIN PROTEIN; TRANSCRIPTION FACTORS; REVEALS; MICRORNAS; PLANT; SIR2; RNA; ANNOTATION; MECHANISM; EVOLUTION ⓘ 3D structure; Abiotic stress; Alba genes; Expression profiling; Gene co-expression network; Solanum lycopersicum; Subcellular localization ⓘ Fruit; Gene Expression Regulation, Plant; Lycopersicon esculentum; Plant Proteins; Stress, Physiological; plant protein; fruit; gene expression regulation; genetics; metabolism; physiological stress; physiology; tomato ⓘ English 2021 2021-11-12 10.1186/s12870-021-03310-0 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Halotolerant bacteria mitigate the effects of salinity stress on soybean growth by regulating secondary metabolites and molecular responses ⓘ Background Salinity is a major threat to the agriculture industry due to the negative impact of salinity stress on crop productivity. In the present study, we isolated rhizobacteria and evaluated their capacities to promote crop growth under salt stress conditions. Results We isolated rhizospheric bacteria from sand dune flora of Pohang beach, Korea, and screened them for plant growth-promoting (PGP) traits. Among 55 bacterial isolates, 14 produced indole-3-acetic acid (IAA), 10 produced siderophores, and 12 produced extracellular polymeric and phosphate solubilization. Based on these PGP traits, we selected 11 isolates to assess for salinity tolerance. Among them, ALT29 and ALT43 showed the highest tolerance to salinity stress. Next, we tested the culture filtrate of isolates ALT29 and ALT43 for IAA and organic acids to confirm the presence of these PGP products. To investigate the effects of ALT29 and ALT43 on salt tolerance in soybean, we grew seedlings in 0 mM, 80 mM, 160 mM, and 240 mM NaCl treatments, inoculating half with the bacterial isolates. Inoculation with ALT29 and ALT43 significantly increased shoot length (13%), root length (21%), shoot fresh and dry weight (44 and 35%), root fresh and dry weight (9%), chlorophyll content (16-24%), Chl a (8-43%), Chl b (13-46%), and carotenoid (14-39%) content of soybean grown under salt stress. Inoculation with ALT29 and ALT43 also significantly decreased endogenous ABA levels (0.77-fold) and increased endogenous SA contents (6-16%), increased total protein (10-20%) and glutathione contents, and reduced lipid peroxidation (0.8-5-fold), superoxide anion (21-68%), peroxidase (12.14-17.97%), and polyphenol oxidase (11.76-27.06%) contents in soybean under salinity stress. In addition, soybean treated with ALT29 and ALT43 exhibited higher K+ uptake (9.34-67.03%) and reduced Na+ content (2-4.5-fold). Genes involved in salt tolerance, GmFLD19 and GmNARK, were upregulated under NaCl stress; however, significant decreases in GmFLD19 (3-12-fold) and GmNARK (1.8-3.7-fold) expression were observed in bacterial inoculated plants. Conclusion In conclusion, bacterial isolates ALT29 and ALT43 can mitigate salinity stress and increase plant growth, providing an eco-friendly approach for addressing saline conditions in agricultural production systems. ⓘ Khan, Muhammad Aaqil; Sahile, Atlaw Anbelu; Jan, Rahmatullah; Asaf, Sajjad; Hamayun, Muhammad; Imran, Muhammad; Adhikari, Arjun; Kang, Sang-Mo; Kim, Kyung-Min; Lee, In-Jung ⓘ Kyungpook Natl Univ, Sch Appl Biosci, Daegu 41566, South Korea; Univ Nizwa, Nat & Med Plants Res Ctr, Nizwa 616, Oman; Abdul Wali Khan Univ, Dept Bot, Mardan, Pakistan ⓘ Adhikari, Arjun/AAV-6297-2021; Asaf, Sajjad/ABA-3647-2021; Lee, In-Jung/GLS-0432-2022; Hamayun, Muhammad/B-1694-2010; Kang, Sang-Mo/MBG-7823-2025; Imran, Muhammad/AFL-6590-2022; Jan, Rahmatullah/AIC-3439-2022; Kim, Kyung-Min Kim/C-7007-2014; Khan, Muhammad/ABB-9797-2021; Adhikari, Arjun/JCO-3306-2023 ⓘ 57188585606; 57222958029; 57201981969; 56595059900; 59297330100; 58282433800; 57195601415; 56189696900; 34868260300; 16425830900 ⓘ aqil_bacha@yahoo.com;ijlee@knu.ac.kr; ⓘ BMC PLANT BIOLOGY ⓘ BMC PLANT BIOL ⓘ 1471-2229 21 1 SCIE PLANT SCIENCES ⓘ 2021 5.26 12.3 9.1 2025-07-30 ⓘ 99 109 Halotolerant PGPR; Salinity stress; Phytohormones; Antioxidants; Gene expression; Soybean ⓘ SALT STRESS; PLANT-GROWTH; SALICYLIC-ACID; ACC-DEAMINASE; OSMOTIC-STRESS; ABSCISIC-ACID; TOLERANCE; MAIZE; NA+; ABA ⓘ Antioxidants; Gene expression; Halotolerant PGPR; Phytohormones; Salinity stress; Soybean ⓘ Antioxidants; Bacteria; Bacterial Physiological Phenomena; Gene Expression Regulation, Plant; Indoleacetic Acids; Plant Growth Regulators; Potassium; Rhizosphere; Salt Stress; Salt Tolerance; Sodium; Soybeans; antioxidant; indoleacetic acid; indoleacetic acid derivative; phytohormone; potassium; sodium; bacterial phenomena and functions; bacterium; gene expression regulation; genetics; growth, development and aging; isolation and purification; metabolism; microbiology; rhizosphere; salt stress; salt tolerance; soybean ⓘ English 2021 2021-04-12 10.1186/s12870-021-02937-3 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Screening and identification of genes affecting grain quality and spikelet fertility during high-temperature treatment in grain filling stage of rice ⓘ Background Recent temperature increases due to rapid climate change have negatively affected rice yield and grain quality. Particularly, high temperatures during right after the flowering stage reduce spikelet fertility, while interfering with sugar energy transport, and cause severe damage to grain quality by forming chalkiness grains. The effect of high-temperature on spikelet fertility and grain quality during grain filling stage was evaluated using a double haploid line derived from another culture of F-1 by crossing Cheongcheong and Nagdong cultivars. Quantitative trait locus (QTL) mapping identifies candidate genes significantly associated with spikelet fertility and grain quality at high temperatures. Results Our analysis screened OsSFq3 that contributes to spikelet fertility and grain quality at high-temperature. OsSFq3 was fine-mapped in the region RM15749-RM15689 on chromosome 3, wherein four candidate genes related to the synthesis and decomposition of amylose, a starch component, were predicted. Four major candidate genes, including OsSFq3, and 10 different genes involved in the synthesis and decomposition of amylose and amylopectin, which are starch constituents, together with relative expression levels were analyzed. OsSFq3 was highly expressed during the initial stage of high-temperature treatment. It exhibited high homology with FLOURY ENDOSPERM 6 in Gramineae plants and is therefore expected to function similarly. Conclusion The QTL, major candidate genes, and OsSFq3 identified herein could be effectively used in breeding rice varieties to improve grain quality, while tolerating high temperatures, to cope with climate changes. Furthermore, linked markers can aid in marker-assisted selection of high-quality and -yield rice varieties tolerant to high temperatures. ⓘ Park, Jae-Ryoung; Kim, Eun-Gyeong; Jang, Yoon-Hee; Kim, Kyung-Min ⓘ Kyungpook Natl Univ, Coll Agr & Life Sci, Sch Appl Biosci, Div Plant Biosci, Daegu 41566, South Korea; Kyungpook Natl Univ, Coastal Agr Res Inst, Daegu 41566, South Korea ⓘ ; Kim, Kyung-Min Kim/C-7007-2014 ⓘ 57211205505; 57221496070; 57219901992; 34868260300 ⓘ kkm@knu.ac.kr; ⓘ BMC PLANT BIOLOGY ⓘ BMC PLANT BIOL ⓘ 1471-2229 21 1 SCIE PLANT SCIENCES ⓘ 2021 5.26 12.3 1.93 2025-07-30 ⓘ 22 24 Rice; High-temperature; Amylose; Grain quality; Spikelet fertility ⓘ ORYZA-SATIVA L.; HEAT-STRESS; ENVIRONMENT INTERACTION; TOLERANCE; AMYLOSE; YIELD; SYNTHASE; SUCROSE; PLANTS; GLYCOSYLTRANSFERASE ⓘ Amylose; Grain quality; High-temperature; Rice; Spikelet fertility ⓘ Amylose; Chromosome Mapping; Edible Grain; Endosperm; Fertility; Genes, Plant; Hot Temperature; Oryza; Plant Breeding; Quantitative Trait Loci; amylose; chromosomal mapping; endosperm; fertility; food grain; genetics; growth, development and aging; heat; metabolism; Oryza; physiology; plant breeding; plant gene; quantitative trait locus ⓘ English 2021 2021-06-07 10.1186/s12870-021-03056-9 ⓘ 바로가기 바로가기 바로가기 바로가기
○ Meeting Abstract ⓘ Clinical outcomes of vedolizumab maintenance treatment for Korean patients with inflammatory bowel disease who failed anti-TNF therapy: A KASID prospective multicenter cohort study ⓘ ⓘ Oh, K.; Kim, J.; Kim, N.; Yoon, H.; Lee, K. M.; Park, D. I.; Choi, C. H.; Lee, C. K.; Eun, C. S.; Kang, S. B.; Kim, E. S.; Kim, Y. S.; Jung, S. A.; Jung, Y.; Kim, T. O.; Park, S. J.; Im, J. P.; Seo, G. S.; Ye, B. D. ⓘ Univ Ulsan, Coll Med, Asan Med Ctr, Gastroenterol, Seoul, South Korea; Keimyung Univ, Internal Med, Sch Med, Daegu, South Korea; Asan Med Ctr, Biostat & Clin Epidemiol, Seoul, South Korea; Seoul Natl Univ, Bundang Hosp, Internal Med, Seongnam, South Korea; Catholic Univ Korea, St Vincents Hosp, Coll Med, Internal Med, Seoul, South Korea; Sungkyunkwan Univ, Sch Med, Kangbuk Samsung Hosp, Internal Med, Seoul, South Korea; Chung Ang Univ, Coll Med, Internal Med, Seoul, South Korea; Kyung Hee Univ, Coll Med, Gastroenterol, Seoul, South Korea; Hanyang Univ, Guri Hosp, Internal Med, Guri, South Korea; Catholic Univ Korea, Daejeon St Marys Hosp, Coll Med, Internal Med, Daejeon, South Korea; Kyungpook Natl Univ, Sch Med, Internal Med, Daegu, South Korea; Inje Univ, Coll Med, Seoul Paik Hosp, Internal Med, Seoul, South Korea; Ewha Womans Univ, Sch Med, Internal Med, Seoul, South Korea; Soonchunhyang Univ, Coll Med, Med, Cheonan, South Korea; Inje Univ, Coll Med, Haeundae Paik Hosp, Internal Med, Busan, South Korea; Yonsei Univ, Coll Med, Severance Hosp, Internal Med, Seoul, South Korea; Yonsei Univ, Coll Med, Severance Hosp, Inst Gastroenterol, Seoul, South Korea; Seoul Natl Univ, Coll Med, Internal Med, Seoul, South Korea; Seoul Natl Univ, Coll Med, Liver Res Inst, Seoul, South Korea; Wonkwang Univ, Sch Med, Internal Med, Iksan, South Korea; Univ Ulsan, Coll Med, Asan Med Ctr, Gastroenterol & Inflammatory Bowel Dis Ctr, Seoul, South Korea ⓘ Ye, Byong/AAF-4955-2020; Kim, You Sun/B-2881-2015; Lee, Chang/AAI-1012-2020; Yoon, Hyuk/AAT-4978-2020; Kwak, Sang Gyu/AAG-4341-2021 ⓘ ⓘ ⓘ JOURNAL OF CROHNS & COLITIS ⓘ J CROHNS COLITIS ⓘ 1873-9946 1876-4479 15 SCIE GASTROENTEROLOGY & HEPATOLOGY ⓘ 2021 10.02 12.4 ⓘ 2 ⓘ ⓘ ⓘ ⓘ English 2021 2021-05 10.1093/ecco-jcc/jjab076.681 ⓘ 바로가기 바로가기 바로가기
○ Meeting Abstract ⓘ Comparison of the pharmacokinetics of CT-P13 between Crohn's Disease and Ulcerative Colitis in biologic-naive patients; a prospective multi-center observational study of the KASID ⓘ ⓘ Kim, E. S.; Park, D. I.; Kim, H. J.; Lee, Y. J.; Koo, J. S.; Kim, E. S.; Yoon, H.; Lee, J. H.; Kim, J. W.; Shin, S. J.; Kim, H. W.; Kim, H. S.; Park, Y. S.; Kim, Y. S.; Kim, T. O.; Lee, J.; Choi, C. H.; Han, D. S.; Chun, J.; Kim, H. S. ⓘ Kyungpook Natl Univ Hosp, Dept Internal Med, Daegu, South Korea; Sungkyunkwan Univ, Sch Med, Internal Med, Seoul, South Korea; Kyung Hee Univ, Sch Med, Internal Med, Seoul, South Korea; Keimyung Univ, Sch Med, Internal Med, Daegu, South Korea; Korea Univ, Coll Med, Internal Med, Ansan, South Korea; Korea Univ, Coll Med, Internal Med, Seoul, South Korea; Seoul Natl Univ, Coll Med, Internal Med, Bundang, South Korea; Seoul Song Do Colorectal Hosp, Digest Endoscop Ctr, Seoul, South Korea; Seoul Natl Univ, Coll Med, Internal Med, Seoul, South Korea; Ajou Univ, Sch Med, Internal Med, Suwon, South Korea; Pusan Natl Univ, Sch Med, Pusan, South Korea; Pusan Natl Univ, Med Res Inst, Internal Med, Pusan, South Korea; Yonsei Univ, Wonju Coll Med, Internal Med, Wonju, South Korea; Eulji Univ, Sch Med, Eulji Hosp, Internal Med, Seoul, South Korea; Inje Univ, Coll Med, Seoul Paik Hosp, Internal Med, Seoul, South Korea; Inje Univ, Haeundae Paik Hosp, Coll Med, Internal Med, Busan, South Korea; Chosun Univ, Sch Med, Internal Med, Gwangju, South Korea; Chung Ang Univ, Coll Med, Internal Med, Seoul, South Korea; Hanyang Univ, Coll Med, Internal Med, Guri, South Korea; Yonsei Univ, Coll Med, Gangnam Severance Hosp, Internal Med, Seoul, South Korea; Chonnam Natl Univ, Sch Med, Internal Med, Gwangju, South Korea ⓘ Lee, Yoojin/AAB-9799-2022; Chun, Jaeyoung/G-2921-2015; Yoon, Hyuk/AAT-4978-2020; Kim, Hyung-Wook/B-6308-2009; Han, Dong/P-1753-2015; Kim, Hyung/J-5451-2012; Kim, You Sun/B-2881-2015; Kim, Eun-Ji/HHN-4611-2022 ⓘ ⓘ ⓘ JOURNAL OF CROHNS & COLITIS ⓘ J CROHNS COLITIS ⓘ 1873-9946 1876-4479 15 SCIE GASTROENTEROLOGY & HEPATOLOGY ⓘ 2021 10.02 12.4 ⓘ 1 ⓘ ⓘ ⓘ ⓘ English 2021 2021-05 10.1093/ecco-jcc/jjab073.106 ⓘ 바로가기 바로가기 바로가기
○ Meeting Abstract ⓘ Intestinal inflammation and microbiome diversity are conserved more in consecutive pregnancies among women with inflammatory bowel disease compared to healthy controls ⓘ ⓘ Agrawal, M.; Tarassishin, L.; Rendon, A.; Hillenbrand, C.; Debebe, A.; White, S.; Eisele, C.; Hawkins, K.; Kim, E. S.; Thjomoe, A.; Mork, E.; Chen, C. L.; Kornbluth, A.; George, J.; Legnani, P.; Maser, E.; Stone, J.; Dubinsky, M.; Sabino, J.; Torres, J.; Colombel, J. F.; Peter, I.; Hu, J. ⓘ Icahn Sch Med Mt Sinai, Henry D Janowitz Div Gastroenterol, New York, NY 10029 USA; Icahn Sch Med Mt Sinai, Dept Genet & Genom Sci, New York, NY 10029 USA; Kyungpook Natl Univ, Sch Med, Dept Internal Med, Daegu, South Korea; Calpro AS, Lysaker, Norway; Icahn Sch Med Mt Sinai, Dept Obstet Gynecol & Reprod Sci, New York, NY 10029 USA; Icahn Sch Med Mt Sinai, Div Maternal Fetal Med, Dept Obstet Gynecol & Reprod Sci, New York, NY 10029 USA; Icahn Sch Med Mt Sinai, Dept Pediat Gastroenterol & Nutr, New York, NY 10029 USA; Univ Hosp Leuven, Div Gastroenterol, Leuven, Belgium; Hosp Beatriz Angelo, Div Gastroenterol, Dept Surg, Loures, Portugal ⓘ Sabino, João/L-1093-2019 ⓘ ⓘ ⓘ JOURNAL OF CROHNS & COLITIS ⓘ J CROHNS COLITIS ⓘ 1873-9946 1876-4479 15 SCIE GASTROENTEROLOGY & HEPATOLOGY ⓘ 2021 10.02 12.4 ⓘ 0 ⓘ ⓘ ⓘ ⓘ English 2021 2021-05 10.1093/ecco-jcc/jjab076.177 ⓘ 바로가기 바로가기 바로가기
○ Meeting Abstract ⓘ Real-life effectiveness and safety of tofacitinib treatment in patients with ulcerative colitis: A KASID multicenter cohort study ⓘ ⓘ Oh, K.; Hong, S. N.; Kim, E. S.; Na, S. Y.; Kang, S. B.; Koh, S. J.; Bang, K. B.; Jung, S. A.; Kim, K. O.; Choi, C. H.; Ye, B. D. ⓘ Univ Ulsan, Coll Med, Asan Med Ctr, Gastroenterol, Seoul, South Korea; Sungkyunkwan Univ, Samsung Med Ctr, Sch Med, Med, Seoul, South Korea; Kyungpook Natl Univ, Sch Med, Internal Med, Daegu, South Korea; Catholic Univ Korea, Incheon St Marys Hosp, Internal Med, Coll Med, Incheon, South Korea; Catholic Univ Korea, Daejeon St Marys Hosp, Internal Med, Coll Med, Daejeon, South Korea; Seoul Natl Univ, Coll Med, Internal Med & Liver Res Inst, Seoul, South Korea; Dankook Univ, Coll Med, Internal Med, Cheonan, South Korea; Ewha Womans Univ, Sch Med, Internal Med, Seoul, South Korea; Yeungnam Univ, Coll Med, Internal Med, Daegu, South Korea; Chung Ang Univ, Coll Med, Internal Med, Seoul, South Korea; Univ Ulsan, Coll Med, Asan Med Ctr, Gastroenterol & Inflammatory Bowel Dis Ctr, Seoul, South Korea ⓘ Ye, Byong/AAF-4955-2020; Kwak, Sang Gyu/AAG-4341-2021; Hong, Sung Noh/MTB-0511-2025 ⓘ ⓘ ⓘ JOURNAL OF CROHNS & COLITIS ⓘ J CROHNS COLITIS ⓘ 1873-9946 1876-4479 15 SCIE GASTROENTEROLOGY & HEPATOLOGY ⓘ 2021 10.02 12.4 ⓘ 0 ⓘ ⓘ ⓘ ⓘ English 2021 2021-05 10.1093/ecco-jcc/jjab076.459 ⓘ 바로가기 바로가기 바로가기
○ Article ⓘ Safety and Optimal Timing of BCG Vaccination in Infants Born to Mothers Receiving Anti-TNF Therapy for Inflammatory Bowel Disease ⓘ Backgrounds and Aims: We aimed to evaluate the safety of Bacille Calmette-Guérin [BCG] vaccination in infants born to mothers receiving anti-tumour necrosis factor [anti-TNF] therapy for inflammatory bowel disease. Methods: Adverse events of BCG vaccination were evaluated in 90 infants who were last exposed to anti-TNF agents at a median of gestational week 30. Results: After receiving BCG vaccination at a median age of 6 months [range, 0.25-11 months], three infants [3.3%] showed injection site swelling, two of whom also showed axillar lymphadenopathy. The rates of adverse events were similar between infants who were last exposed to anti-TNF agents before the third trimester [n = 35] and those who were last exposed in the third trimester [n = 55] [2.9% vs 3.6%; p = 1.00]. All adverse events were spontaneously resolved and there were no serious adverse events such as active tuberculosis infection or death. Conclusions: BCG vaccination after 6 months of age is of low risk in infants exposed to anti-TNF agents in utero. © 2020 The Author(s). Published by Oxford University Press on behalf of European Crohn's and Colitis Organisation. All rights reserved. ⓘ Park, Sang Hyoung; Kim, Hyo Jong; Lee, Chang Kyun; Song, Eun Mi; Kang, Sang-Bum; Jang, Byung Ik; Kim, Eun Soo; Kim, Kyeong Ok; Lee, Yoo Jin; Kim, Eun Young; Jung, Yun Jin; Park, Soo-Kyung; Park, Dong Il; Ye, Byong Duk; Jung, Sung-Ae; Yang, Suk-Kyun ⓘ Department of Gastroenterology, Asan Medical Center, University of Ulsan College of Medicine, Seoul, South Korea; Center for Crohn's and Colitis, Department of Gastroenterology, Kyung Hee University College of Medicine, Seoul, South Korea; Center for Crohn's and Colitis, Department of Gastroenterology, Kyung Hee University College of Medicine, Seoul, South Korea; Department of Internal Medicine, Ewha Womans University School of Medicine, Seoul, South Korea; Division of Gastroenterology, Department of Internal Medicine, Daejeon St. Mary's Hospital, College of Medicine, Catholic University of Korea, Daejeon, South Korea; Department of Internal Medicine, Yeungnam University College of Medicine, Daegu, South Korea; Department of Internal Medicine, Kyungpook National University Hospital, School of Medicine, Kyungpook National University, Daegu, South Korea; Department of Internal Medicine, Yeungnam University College of Medicine, Daegu, South Korea; Department of Internal Medicine, Keimyung University School of Medicine, Daegu, South Korea; Department of Internal Medicine, Catholic University of Daegu School of Medicine, Daegu, South Korea; Department of Internal Medicine, Daegu Fatima Hospital, Daegu, South Korea; Division of Gastroenterology, Department of Internal Medicine, Kangbuk Samsung Hospital, Sungkyunkwan University School of Medicine, Seoul, South Korea; Division of Gastroenterology, Department of Internal Medicine, Kangbuk Samsung Hospital, Sungkyunkwan University School of Medicine, Seoul, South Korea; Department of Gastroenterology, Asan Medical Center, University of Ulsan College of Medicine, Seoul, South Korea; Department of Internal Medicine, Ewha Womans University School of Medicine, Seoul, South Korea; Department of Gastroenterology, Asan Medical Center, University of Ulsan College of Medicine, Seoul, South Korea ⓘ ⓘ 34977204700; 55363170800; 26434331200; 57193312165; 8837205700; 22953491400; 57203086704; 53363798100; 55531365900; 58889004100; 56949639800; 57221712520; 56524839700; 14069472300; 7403676915; 7406948347 ⓘ sky@amc.seoul.kr;jassa@ewha.ac.kr; ⓘ Journal of Crohn's and Colitis ⓘ J CROHNS COLITIS ⓘ 1873-9946 1876-4479 14 12 SCIE GASTROENTEROLOGY & HEPATOLOGY ⓘ 2021 10.02 12.4 2.41 2025-07-30 ⓘ 23 ⓘ ⓘ anti-tumor necrosis factor; BCG; infant; Inflammatory bowel disease ⓘ BCG Vaccine; COVID-19; Female; Humans; Infant; Infant, Newborn; Inflammatory Bowel Diseases; Male; Pneumonia; Tumor Necrosis Factor Inhibitors; adalimumab; BCG vaccine; corticosteroid; infliximab; mercaptopurine; tumor necrosis factor inhibitor; BCG vaccine; tumor necrosis factor inhibitor; adult; Article; BCG vaccination; birth weight; colon; congenital malformation; Crohn disease; disease duration; drug safety; female; gestational age; heart atrium septum defect; heart ventricle septum defect; human; hydronephrosis; ileum; infant; inflammatory bowel disease; injection site swelling; low birth weight; lymphadenopathy; major clinical study; male; mother; pregnancy; premature labor; smoking; third trimester pregnancy; ulcerative colitis; upper gastrointestinal tract; complication; drug therapy; inflammatory bowel disease; newborn; pneumonia ⓘ English Final 2021 10.1093/ecco-jcc/jjaa099 ⓘ 바로가기 바로가기 바로가기
○ ○ Article ⓘ Cost-Effective High-Throughput Calculation Based on Hybrid Density Functional Theory: Application to Cubic, Double, and Vacancy-Ordered Halide Perovskites ⓘ Hybrid density functional theory calculations are commonly used to investigate the electronic structure of semiconductor materials but have not been ideal for high-throughput calculations due to heavy computation costs. We developed a computational approach to obtain the electronic band gap cost-effectively by employing not only non-self-consistent field calculation methods but also sparse k-point meshes for the Fock exchange potential. The benchmark calculation showed that our method is at least 30 times faster than the conventional hybrid density functional theory calculation to quickly screen materials. The band gaps of 290 materials in 5 different structures including cubic, double, and vacancy-ordered perovskites were obtained. The physical properties of Cs2WCl6 and Cs2NaInBr6, screened for optoelectronic applications, were in good agreement with the experiment. ⓘ Park, Ji-Sang; Jung, Jina; Lee, Sangwook ⓘ Kyungpook Natl Univ, Sch Mat Sci & Engn, Daegu 41566, South Korea; Kyungpook Natl Univ, Dept Phys, Daegu 41566, South Korea ⓘ Park, Ji-Sang/F-9944-2010; Lee, Sangwook/O-9166-2015; JUNG, Jina/HMD-1392-2023 ⓘ 36671796300; 57222277455; 57203597324 ⓘ jsparkphys@knu.ac.kr; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 32 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 0.98 2025-07-30 ⓘ 13 15 ⓘ OPTICAL-PROPERTIES; LEAD IODIDE; EFFICIENCY; SUBSTITUTION; BR ⓘ ⓘ Bromine compounds; Cesium compounds; Chlorine compounds; Computation theory; Cost effectiveness; Electronic structure; Energy gap; Hybrid materials; Indium compounds; Perovskite; Sodium compounds; Tungsten compounds; Benchmark calculations; Computational approach; Different structure; Electronic band gaps; Electronic structure of semiconductors; Hybrid density functional theory; Optoelectronic applications; Self-consistent field calculations; Density functional theory ⓘ English 2021 2021-08-19 10.1021/acs.jpclett.1c02244 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Direct Visualization of Nearly Free Electron States Formed by Superatom Molecular Orbitals in a Li@C60 Monolayer ⓘ Using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we directly determine the spatial and energetic distributions of superatom molecular orbitals (SAMOs) of an Li@C-60 monolayer adsorbed on a Cu(111) surface. Utilizing a weakly bonded [Li+@C-60] NTf2- (NTf2-: bis(trifluoromethanesulfonyl)imide) salt makes it possible to produce a Li@C-60 monolayer with high concentration of Li@C-60 molecules. Because of the very uniform adsorption geometry of Li@C-60 on Cu(111), the p(z)-SAMO, populated above the upper hemisphere of the molecule, exhibits an isotropic and delocalized nature, with an energy that is significantly lower compared to that of C-60. The isotropic overlapping of p(z)-SAMOs in the condensed monolayer of Li@C-60 results in a laterally homogeneous STM image contributing to the formation of a free-electron-like states. These findings make an important step toward further basic research and applicative utilization of Li@C-60 SAMOs. ⓘ Sumi, Naoya; Kuklin, Astern, V; Ueno, Hiroshi; Okada, Hiroshi; Ogawa, Tomoyuki; Kawachi, Kazuhiko; Kasama, Yasuhiko; Sasaki, Masahiro; Avramov, Pavel, V; Agren, Hans; Yamada, Yoichi ⓘ Univ Tsukuba, Fac Pure & Appl Sci, Tsukuba, Ibaraki, Japan; Tohoku Univ, Creat Interdisciplinary Res Div, Frontier Res Inst Interdisciplinary Sci, Sendai, Miyagi 9808578, Japan; Tohoku Univ, Grad Sch Sci, Dept Chem, Sendai, Miyagi 9808578, Japan; Idea Int Co Ltd, Sendai, Miyagi 9808579, Japan; Tohoku Univ, Dept Elect Engn, Grad Sch Engn, Sendai, Miyagi 9808579, Japan; Univ Tsukuba, Tsukuba Res Ctr Energy Mat Sci, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058573, Japan; Kyungpook Natl Univ, Dept Chem, Daegu 41566, South Korea; Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden; Univ Tsukuba, R&D Ctr Innovat Mat Characterizat, Tsukuba, Ibaraki 3058573, Japan; Siberian Fed Univ, Int Res Ctr Spect & Quantum Chem IRC SQC, Krasnoyarsk 660041, Russia ⓘ Kuklin, Artem/A-9007-2014; Agren, Hans/H-7715-2016 ⓘ 57223795482; 56035188600; 57201848503; 59813593700; 35604096800; 39863108000; 6701692927; 36108608500; 7004322420; 56109615300; 55479549800 ⓘ artem.icm@gmail.com;yamada@bk.tsukuba.ac.jp; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 32 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 0.84 2025-07-30 ⓘ 12 12 ⓘ TRANSITION; EFFICIENT; BANDS; SALT; C-60 ⓘ ⓘ Copper metallography; Density functional theory; Electrons; Molecular orbitals; Molecules; Monolayers; Scanning tunneling microscopy; Adsorption geometries; Bis(trifluoromethane sulfonyl)imide; C60 molecules; C60 monolayers; Condensed monolayers; Direct visualization; Free electron; STM images; Lithium metallography ⓘ English 2021 2021-08-19 10.1021/acs.jpclett.1c02246 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology ⓘ The molecular orbital (MO) concept is a useful tool, which relates the molecular ground-state energy with the energies (and occupations) of the individual orbitals. However, analysis of the excited states from linear response computations is performed in terms of the initial state MOs or some other forms of orbitals, e.g., natural or natural transition orbitals. Because these orbitals lack the respective energies, they do not allow developing a consistent orbital picture of the excited states. Herein, we argue that Dyson's orbitals enable description of the response states compatible with the concepts of molecular orbital theory. The Dyson orbitals and their energies obtained by mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) for the response ground state are remarkably similar to the canonical MOs obtained by the usual DFT calculation. For excited states, the Dyson orbitals provide a chemically sensible picture of the electronic transitions, thus bridging the chasm between orbital theory and response computations. ⓘ Pomogaev, Vladimir; Lee, Seunghoon; Shaik, Sason; Filatov, Michael; Choi, Cheol Ho ⓘ Kyungpook Natl Univ, Dept Chem, Daegu 702701, South Korea; CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA; Hebrew Univ Jerusalem, Inst Chem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel ⓘ ; Pomogaev, Vladimir/E-5049-2014; Choi, Cheol Ho/AAA-4705-2020; Lee, Seunghoon/AAB-4846-2021 ⓘ 6603016010; 57194591254; 7005171198; 7005134246; 7402958948 ⓘ sason.shaik@gmail.com;mike.filatov@gmail.com;cchoi@knu.ac.kr; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 40 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 1.48 2025-07-30 ⓘ 29 30 ⓘ DENSITY-FUNCTIONAL THEORY; SELF-CONSISTENT-FIELD; MANY-PARTICLE SYSTEMS; NATURAL SPIN-ORBITALS; HARTREE-FOCK; QUANTUM-THEORY; MOMENTUM-SPECTROSCOPY; IONIZATION-POTENTIALS; PROPAGATOR THEORY; KOOPMANS THEOREM ⓘ ⓘ Binding energy; Density functional theory; Ground state; Molecular orbitals; Dyson orbital; Electron binding energy; Energy; Excited-states; Ground-state energies; Initial state; Linear response; Molecular ground state; Orbitals; Response computation; article; density functional theory; Excited states ⓘ English 2021 2021-10-14 10.1021/acs.jpclett.1c02494 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory ⓘ We present a fast and accurate numerical algorithm for computing the first-order nonadiabatic coupling matrix element (NACME). The algorithm employs the truncated Leibniz formula (TLF) approximation within the finite-difference method, which makes it easily applicable in connection with any wave function-based methodology. In this work, we used the algorithm in connection with the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT, MRSF for brevity). The accuracy is assessed for NACME between the singlet electronic states of a dissociating hydrogen molecule. It is demonstrated that an intermediate approximation, TLF (1), affords a negligible numeric error on the order of similar to 10(-10) a.u. while enabling a fast computation of NACME. As the MRSF method yields the correct description of the dissociation curves of H-2 for all the electronic states involved, the numeric TLF(1)/MRSF NACME values are in excellent agreement with the reference analytical values obtained by the full configuration interaction. For polyatomic molecules, the MRSF NAC vectors agree very closely with the MRCISD NAC vectors. Hence, the proposed protocol is a promising tool for the evaluation of NACMEs. ⓘ Lee, Seunghoon; Horbatenko, Yevhen; Filatov, Michael; Choi, Cheol Ho ⓘ CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA; Kyungpook Natl Univ, Dept Chem, Daegu 702701, South Korea ⓘ ; Choi, Cheol Ho/AAA-4705-2020; Lee, Seunghoon/AAB-4846-2021 ⓘ 57194591254; 37080896900; 7005134246; 7402958948 ⓘ mike.filatov@gmail.com;cheolho.choi@gmail.com; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 19 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 1.48 2025-07-30 ⓘ 24 25 ⓘ POTENTIAL-ENERGY SURFACES; CONICAL INTERSECTIONS; WAVE-FUNCTIONS; CLUSTER ⓘ ⓘ Approximation algorithms; Chemical bonds; Computation theory; Computational efficiency; Density functional theory; Electronic assessment; Electronic states; Finite difference method; Molecules; Wave functions; Accurate computations; Accurate numerical algorithms; Dissociation curves; Fast computation; Full configuration interaction; Hydrogen molecule; Nonadiabatic coupling matrix elements; Polyatomic molecules; Matrix algebra ⓘ English 2021 2021-05-20 10.1021/acs.jpclett.1c00932 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine ⓘ Non-radiative relaxation of the photoexcited thymine in the gas phase shows an unusually long excited-state lifetime, and, over the years, a number of models, i.e., S-1-trapping, S-2-trapping, and S-1&S-2-trapping, have been put forward to explain its mechanism. Here, we investigate this mechanism using non-adiabatic molecular dynamics (NAMD) simulations in connection with the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) method. We show that the previously predicted S-2-trapping model was due to an artifact caused by an insufficient account of the dynamic electron correlation. The current work supports the S-1-trapping mechanism with two lifetimes, tau(1) = 30 +/- 1 fs and tau(2) = 6.1 +/- 0.035 ps, quantitatively consistent with the recent time-resolved experiments. Upon excitation to the S-2 (pi pi*) state, thymine undergoes an ultrafast (ca. 30 fs) S-2 -> S-1 internal conversion and resides around the minimum on the S-1 (n(O)pi*) surface, slowly decaying to the ground state (ca. 6.1 ps). While the S-2 -> S-1 internal conversion is mediated by fast bond length alternation distortion, the subsequent S-1 -> S-0 occurs through several conical intersections, involving a slow puckering motion. ⓘ Park, Woojin; Lee, Seunghoon; Huix-Rotllant, Miquel; Filatov, Michael; Choi, Cheol Ho ⓘ Kyungpook Natl Univ, Dept Chem, Daegu 41566, South Korea; CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA; Aix Marseille Univ, ICR, CNRS, F-13397 Marseille, France ⓘ ; Huix-Rotllant, Miquel/J-3291-2016; Choi, Cheol Ho/AAA-4705-2020; Lee, Seunghoon/AAB-4846-2021 ⓘ 57223952329; 57194591254; 25634188900; 7005134246; 7402958948 ⓘ slee89@caltech.edu;miquel.huixrotllant@univ-amu.fr;mike.filatove@gmail.com;cchoi@knu.ac.kr;mike.filatov@gmail.com; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 18 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 2.53 2025-07-30 ⓘ 43 46 ⓘ CONICAL INTERSECTIONS; INTERNAL-CONVERSION; PERTURBATION-THEORY; PHOTOEXCITED DNA; BASE-PAIRS; URACIL; RNA; RELAXATION; ADENINE; SPECTROSCOPY ⓘ ⓘ Density Functional Theory; Electrons; Fluorescent Dyes; Kinetics; Molecular Dynamics Simulation; Molecular Structure; Spectrometry, Fluorescence; Sulfur; Thymine; Bond length; Density functional theory; Dynamics; Electron correlations; Ground state; Molecular dynamics; Quantum theory; Spin fluctuations; fluorescent dye; sulfur; thymine; Bond length alternation; Conical intersection; Excited state lifetimes; Internal conversions; Non-radiative relaxation; Nonadiabatic molecular dynamics; Time resolved experiments; Trapping mechanisms; chemical structure; chemistry; density functional theory; electron; kinetics; molecular dynamics; spectrofluorometry; Excited states ⓘ English 2021 2021-05-13 10.1021/acs.jpclett.1c00712 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Internal Conversion between Bright (1¹Bu⁺) and Dark (2¹Ag⁻) States in s-trans-Butadiene and s-trans-Hexatriene ⓘ Internal conversion (IC) between the two lowest singlet excited states, 1(1)B(u)(+) and 2(1)A(g)(-), of s-trans-butadiene and s-trans-hexatriene is investigated using a series of singleand multi- reference wave function and density functional theory (DFT) methodologies. Three independent types of the equation-of-motion coupled-cluster (EOMCC) theory capable of providing an accurate and balanced description of one- as well as two-electron transitions, abbreviated as delta-CR-EOMCC(2,3), DIP-EOMCC(4h2p){N-o}, and DEA-EOMCC(4p2h){N-u} or DEA-EOMCC(3p1h,4p2h){N-u}, consistently predict that the 1(1)B(u)(+)/2(1)A(g)(-) crossing in both molecules occurs along the bond length alternation coordinate. However, the analogous 1(1)B(u)(+) and 2(1)A(g)(-) potentials obtained with some multireference approaches, such as CASSCF and MRCIS(D), as well as with the linear-response formulation of time-dependent DFT (TDDFT), do not cross. Hence, caution needs to be exercised when studying the low-lying singlet excited states of polyenes with conventional multiconfigurational methods and TDDFT. The multistate many-body perturbation theory methods, such as XMCQDPT2, do correctly reproduce the curve crossing. Among the simplest and least expensive computational methodologies, the DFT approaches that incorporate the contributions of doubly excited configurations, abbreviated as MRSF (mixed reference spin-flip) TDDFT and SSR(4,4), accurately reproduce our best EOMCC results. This is highly promising for nonadiabatic molecular dynamics simulations in larger systems. ⓘ Park, Woojin; Shen, Jun; Lee, Seunghoon; Piecuch, Piotr; Filatov, Michael; Choi, Cheol Ho ⓘ Kyungpook Natl Univ, Dept Chem, Daegu 41566, South Korea; Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA; CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA; Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA ⓘ ; Shen, Jun/B-6977-2017; Choi, Cheol Ho/AAA-4705-2020; Lee, Seunghoon/AAB-4846-2021; Piecuch, Piotr/C-4435-2011 ⓘ 57223952329; 55726252100; 57194591254; 7003467631; 7005134246; 7402958948 ⓘ piecuch@chemistry.msu.edu;mike.filatov@gmail.com;cchoi@knu.ac.kr; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 39 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 1.48 2025-07-30 ⓘ 30 30 ⓘ DENSITY-FUNCTIONAL THEORY; COUPLED-CLUSTER METHODS; INTRAMOLECULAR PROTON-TRANSFER; FRACTIONALLY OCCUPIED STATES; MOLECULAR-ORBITAL THEORY; EXCITED-STATES; CONICAL INTERSECTIONS; EXCITATION-ENERGIES; AB-INITIO; ULTRAFAST PHOTOCHEMISTRY ⓘ ⓘ Butadienes; Density Functional Theory; Isomerism; Molecular Dynamics Simulation; Polyenes; Bond length; Butadiene; Computation theory; Electron transitions; Equations of motion; Excited states; Molecular dynamics; Numerical methods; Perturbation techniques; Wave functions; 1,3 butadiene; 1,3,5-hexatriene; 1,3-butadiene; polyene; Density-functional-theory; Equation of motion coupled clusters; Equation-of-motion coupled cluster theories; Internal conversions; Multi reference; Reference wave functions; S-trans; Singlet excited state; Time-dependent DFT; Wave density; chemistry; density functional theory; isomerism; molecular dynamics; Density functional theory ⓘ English 2021 2021-10-07 10.1021/acs.jpclett.1c02707 ⓘ 바로가기 바로가기 바로가기 바로가기
○ ○ Article ⓘ Machine-Learning-Guided Prediction Models of Critical Temperature of Cuprates ⓘ Cuprates have been at the center of long debate regarding their superconducting mechanism; therefore, predicting the critical temperatures of cuprates remains elusive. Herein, using machine learning and firstprinciples calculations, we predict the maximum superconducting transition temperature (T-c,T-max) of hole-doped cuprates and suggest the functional form for T-c,T- max with the root-mean-square-error of 3.705 K and R-2 of 0.969. We have found that the Bader charge of apical oxygen, the bond strength between apical atoms, and the number of superconducting layers are essential to estimate T-c,T-max. Furthermore, we predict the T-c,T-max of hypothetical cuprates generated by replacing apical cations with other elements. Among the hypothetical structures, the cuprates with Ga show the highest predicted T-c,T-max values, which are 71, 117, and 131 K for one, two, and three CuO2 layers, respectively. These findings suggest that machine learning could guide the design of new high-T-c superconductors in the future. ⓘ Lee, Dongeon; You, Daegun; Lee, Dongwoo; Li, Xin; Kim, Sooran ⓘ Kyungpook Natl Univ, Dept Phys Educ, Daegu 41566, South Korea; Sungkyunkwan Univ, Sch Mech Engn, Suwon 16419, Gyeonggi Do, South Korea; Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA ⓘ Lee, Dongwoo/AAE-2099-2022 ⓘ 57226245827; 57205882405; 55960626200; 57209057218; 55146733200 ⓘ sooran@knu.ac.kr; ⓘ JOURNAL OF PHYSICAL CHEMISTRY LETTERS ⓘ J PHYS CHEM LETT ⓘ 1948-7185 12 26 SCIE CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY;NANOSCIENCE & NANOTECHNOLOGY;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL ⓘ 2021 6.888 12.5 1.62 2025-07-30 ⓘ 24 24 ⓘ SUPERCONDUCTING TRANSITION-TEMPERATURE; T-C; SYSTEM ⓘ ⓘ Calculations; Copper oxides; Forecasting; High temperature superconductors; Machine learning; Mean square error; Superconducting transition temperature; Critical temperatures; First-principles calculation; Functional forms; Hole-doped cuprates; Hypothetical structures; Root mean square errors; Superconducting layer; Superconducting mechanism; Predictive analytics ⓘ English 2021 2021-07-08 10.1021/acs.jpclett.1c01442 ⓘ 바로가기 바로가기 바로가기 바로가기
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