OPEN Repository

Welcome to OPEN - the Repository of Open Scientific Publications, run by the Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, previously operating as the CeON Repository. The Repository enables Polish researchers from all fields to openly share their articles, books, conference materials, reports, doctoral theses, and other scientific texts.

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Simple defect engineering of carbon nitride using mixed precursors for enhanced photocatalysis
(Royal Society of Chemistry, 2025-04-23) Sudrajat, Hanggara; Phanthuwongpakdee, Jakkapon; Colmenares, Juan Carlos; Institute of Physial Chemistry, Polish Academy of Sciences; Quantum Materials Group, Research Center for Quantum Physics, National Research and Innovation Agency (BRIN), South Tangerang, Indonesia; Collaboration Research Center for Advanced Energy Materials, BRIN – Institut Teknologi Bandung, Bandung, Indonesia.; Faculty of Environment and Resource Studies, Mahidol University, Nakhon Pathom, Thailand
Remarkable improvements in the morphological and photophysical properties of the carbon nitride (CN) photocatalyst are achieved by simply mixing two different precursors, which partially terminates the co-polymerization of heptazine units and induces a defective structure. This defective CN is rich in mesopores, offering abundant reaction sites and exhibiting enhanced photoconductivity.
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Dualizm krajobrazowo-przestrzenny miasta górniczego na przykładzie Libiąża (województwo małopolskie)
(Komisja Krajobrazu Kulturowego PTG, 2024) Sitek, Sławomir; University of Silesia in Katowice, Faculty of Natural Sciences, Poland
Artykuł prezentuje walory krajobrazowe małego miasta górniczego. Podstawowym źródłem informacji o krajobrazie miasta jest Audyt krajobrazowy województwa małopolskiego. Specyfiką Libiąża jest dualny charakter przestrzenny, wynikający z przekształcenia osady wiejskiej w ośrodek górnictwa węgla kamiennego. O wyjątkowości krajobrazu decyduje także położenie ośrodka na styku trzech jednostek fizyczno-geograficznych. Kluczową rolę odgrywa położenie na wzniesieniach Pagórów Libiąskich, przez co z miasta rozpościera się widok na Dolinę Wisły oraz pasma Beskidów. Wszystko to sprawia, że walory krajobrazowe w mieście odbiegają od klasycznego wizerunku miasta górniczego.
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Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions
(American Chemical Society, 2025) Krzeszewski, Maciej; Vakuliuk, Olena; Tasior, Mariusz; Wołos, Agnieszka; Roszak, Rafał; Molga, Karol; Teimouri, Mohammad B.; Grzybowski, Bartosz A.; Gryko, Daniel T.; Institute of Organic Chemistry, Polish Academy of Sciences; Allchemy, Inc., United States; Faculty of Chemistry, Kharazmi University, Tehran, Iran; IBS Center for Algorithmic and Robotized Synthesis (CARS), Ulsan, South Korea; Department of Chemistry, UNIST, Ulsan, South Korea
The appeal of multicomponent reactions, MCRs, is that they can offer highly convergent, atom-economical access to diverse and complex molecules. Traditionally, such MCRs have been discovered “by serendipity” or “by analogy” but recently the first examples of MCRs designed by computers became known. The current work reports a situation between these extremes whereby the MCRs were initially designed by analogy to a known class but yielded unexpected results─at which point, mechanistic-network search performed by the computer was used to aid the assignment of the majority (though not all) of experimentally obtained products. The novel MCRs we report are of interest because they (i) have markedly different outcomes for substrates differing in relatively small structural detail; (ii) offer very high increase in substrate-to-product complexity; and (iii) enable access to photoactive scaffolds with potential applications as functional dyes. In a broader context, our results highlight a productive synergy between human and computer-driven analyses in synthetic chemistry.
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Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs
(Royal Society of Chemistry, 2025) Makkawi, Ahmad; Beker, Wiktor; Wołos, Agnieszka; Manna, Sabyasachi; Roszak, Rafał; Szymkuć, Sara; Moskal, Martyna; Koshevarnikov, Aleksei; Molga, Karol; Żądło-Dobrowolska, Anna; Grzybowski, Bartosz A.; Institute of Organic Chemistry, Polish Academy of Sciences; Allchemy, Inc., Highland, IN, USA; Center for Algorithmic and Robotized Synthesis, Institute for Basic Science, Republic of Korea; Department of Chemistry, Ulsan Institute of Science and Technology, Republic of Korea
Generation of structural analogs to “parent” molecule(s) of interest remains one of the important elements of drug development. Ideally, such analogs should be synthesizable by concise and robust synthetic routes. The current work illustrates how this process can be facilitated by a computational pipeline spanning (i) diversification of the parent via bioisosteric replacements, (ii) retrosynthesis of the thus generated “replicas” to identify substrates, (iii) forward syntheses originating from these substrates (and synthetically versatile “auxiliaries”) and guided “towards” the parent, and (iv) evaluation of the candidates for target binding and other medicinal-chemical properties. This pipeline proposes syntheses to thousands of readily makeable analogs in a matter of minutes, and is deployed here to validate by experiment seven structural analogs of Ketoprofen and six analogs of Donepezil. The concise, computer-designed syntheses are confirmed in 12 out of 13 cases, offering access to several potent inhibitors. While the synthesis-design component is robust, binding affinities are predicted less accurately although still to the order-of-magnitude, which may be valuable in discerning promising from inadequate binders.
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Fashion Consumption of Naturally Dyed Products: A Cross- Cultural Study of the Consumption of Blue-Dyed Apparel Between China and Japan
(Sciendo, 2023-04-19) Xue, Xing; Li, Li; University of Angers Joint Institute at Ningbo, Ningbo University, Ningbo, Zhejiang, China; College of fashion and design, Donghua University, Shanghai, China
To compare the different motivation, intention and behaviour between Chinese and Japanese consumers in naturally dyed fashion consumption we collected 301 Chinese samples and 302 Japanese samples and used a structural equation model (SEM) to analyse the consumption behaviour of naturally dyed apparel based on the planned behaviour theory (TPB) and cross-cultural sustainable consumption framework (CCSC). The results indicate that attitude, social norms and perceived behaviour control (PBC) impact naturally dyed fashion consumption intention and behaviour. Among these relations, intention has a controlling influence on the relationship between subjective factors and actual consumption behaviour. PBC directly affects consumer behaviour. Moreover, the belief system and material source have a significant influence on all TPB constructs, wherein material source has more influence. Comparing China and Japan, attitude has a stronger impact on intention for Chinese than Japanese, but PBC influences Japanese intention more. Theoretically, this paper analyses the factors forming the difference in the strength of the TPB model from a cross-cultural perspective. The differences in Chinese and Japanese consumption behaviours also offer practical insights for the industrial development of natural dyeing.

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