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Invitation to contribute to a special collection of papers on Molecular Bionegineering: Optimization of chondroitin production in E. coli using genome scale models Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-14 Marcia R Couto, Joana L. Rodrigues, A. Braga, Oscar Dias, Ligia R Rodrigues
Chondroitin is a natural occurring glycosaminoglycan with applications as a nutraceutical and pharmaceutical ingredient and can be extracted from animal tissues. Microbial chondroitin-like polysaccharides emerged as a safer and more sustainable alternative source. However, chondroitin titers using either natural or recombinant microorganisms are still far from meeting the increasing demand. The use
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Formation mechanism of anisotropic gelatin hydrogel by self-assembly on oriented template Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-14 Kohei Kawaguchi, Tamaki Maeda, Syuuhei Komatsu, Yoshihiro Nomura, Kazuki Murai
The development of structurally controlled techniques inspired by the structural formation of living systems is of great importance for the fabrication of next-generation functional soft materials using environmentally friendly processes. This study aimed to investigate the formation mechanism of anisotropic structures of the gelatin network in a hydrogel through self-assembly on oriented templates
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A physics-inspired approach to the understanding of molecular representations and models Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-03-01 Luke Dicks, David E. Graff, Kirk E. Jordan, Connor W. Coley, Edward O. Pyzer-Knapp
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Cancer-targeting gold-decorated melanin nanoparticles for in vivo near-infrared photothermal therapy Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-29 Ghasidit Pornnoppadol, Soojeong Cho, Jeong Heon Yu, Shin-Hyun Kim, Yoon Sung Nam
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Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-26 Chathumini Samarawickrama, Sebastian Pöhlker, Paul White, Ivan Cole, Patrick Keil
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Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-26 Andre Nicolai Petelski, Tamara Bundrea, Nélida María Peruchena
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Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-20 Sulbha Kumari, Subrata Chattopadhyay
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Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-20 Changwei Liu, Congtao Wen, Zekai Zhang, Yuxin Chen, Huachao Yang, Jia-hui Li, Cheng Lian, Honglai Liu
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Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-20 Xiyu Song, Mingda Li, Chuang Dai, Jingyi Li, Yu Wang, Aiqin Hou, Hongfei Qian
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3-Perfluoroalkylated fluorescent coumarin dyes: rational molecular design and photophysical properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-14 Ayano Ikemura, Yukiko Karuo, Yuki Uehashi, Tomohiro Agou, Masahiro Ebihara, Yasuhiro Kubota, Toshiyasu Inuzuka, Masaaki Omote, Kazumasa Funabiki
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Enhancing Osteogenic Differentiation of Mesenchymal Stem Cell seeded on Polycaprolactone/MoS2 Nanofibrous Scaffold through Electrical Stimulation Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-13 Elahe Amiri, Mehrdad Khakbiz, Behnaz Bakhshandeh, Nika Ranjbar, Javad Mohamadnejad
Recent progress in bone tissue engineering (BTE) has introduced alternative treatments for sizable and non-healing bone defects. Electrical stimulation (ES) has recently been shown to influence bone cells and foster processes such as adhesion, migration, proliferation, and differentiation, which can enhance the bone regeneration process. In this study, we synthesized molybdenum disulfide (MoS2) nanoparticles
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Impact of Composition Ratio of Donor and Acceptor Moieties in Conjugated Polymer: Optical and Electrochemical Properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-13 Shahjad ., Asit Patra
Designing donor-acceptor polymer by incorporating additional donor or acceptor units in polymer backbone has attracted significant interest in further tuning the physical and chemical properties for organic electronic applications. In this study, we design and synthesis of random donor-acceptor-donor-acceptor (D-A-D-Aʹ, P1) and acceptor-donor-acceptor-acceptor (A-D-Aʹ-A, P2) polymers using direct heteroarylation
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Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-05 Maxim Malyshev, Daria Guseva, Pavel Komarov
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Single-atom cobalt encapsulated in carbon nanotubes as an effective catalyst for enhancing sulfur conversion in lithium–sulfur batteries Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-08 Khalida Abaid Samawi, Ekhlas Abd-Alkuder Salman, Hiba Ali Hasan, HassabAlla M. A. Mahmoud, Sura Mohammad Mohealdeen, G. Abdulkareem-Alsultan, Emilia Abdulmalek, Maadh Fawzi Nassar
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Theoretical design of imprinted albumin against foodborne toxins Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-07 Polina M. Ilicheva, Elena S. Fedotova, Kirill Yu. Presnyakov, Vyacheslav S. Grinev, Pavel S. Pidenko, Natalia A. Burmistrova
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Designing biphenanthridine-based singlet fission materials using computational chemistry Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-02-02 Keighlynn A. Veilleux, Georg Schreckenbach, David E. Herbert
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Shear-induced structural and viscosity changes of amphiphilic patchy nanocubes in suspension Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-18 Takahiro Ikeda, Yusei Kobayashi, Masashi Yamakawa
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Mesoporous degradable chitosan-based monoliths: synthesis and applications toward water purification Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-05 Jyoti Devi Katiyar, Subrata Chattopadhyay
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Tight-binding model describes frontier orbitals of non-fullerene acceptors Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-05 Vishal Jindal, Michael J. Janik, Scott T. Milner
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On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-04 Nadeem Bashir, Anna S. Leathard, Madeline McHugh, Imogen Hoffman, Fahima Shaon, Jorge A. Belgodere, Annette F. Taylor, John A. Pojman
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Simultaneous optimisation of shape and magnetisation of nanoparticles synthesised using a green bioinspired route Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-02 Laura Norfolk, Luc Dewulf, Mauro Chiacchia, Siddharth V. Patwardhan, Sarah S. Staniland
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Recent advances in metal–organic frameworks for lubrication Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2024-01-02 Chenxia Wang, Mingan Zhou, Hao Cao, Hualin Lin, Sheng Han
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Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-18 Lauren M. Lopez, Quan Zhang, Orion Dollar, Jim Pfaendtner, Brent H. Shanks, Linda J. Broadbelt
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Light-activation of molecular motors in polymersomes Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-14 Soumya Kanti Dawn, Stefanie Klisch, Gerald J. Schneider, Víctor García-López
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Rational design of antimicrobial peptides: an optimization approach Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-12 Danush Sadasivam, Pranav Nambiar, Arnab Dutta, Debirupa Mitra
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A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-06 Rence Painappallil Reji, Yuvaraj Sivalingam, Yoshiyuki Kawazoe, Surya Velappa Jayaraman
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All-atom molecular dynamics simulation of structure, dynamics and mechanics of elastomeric polymer materials in a wide range of pressure and temperature Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-05 Sai Li, Hengheng Zhao, Tongkui Yue, Liqun Zhang, Yulong Chen, Jun Liu
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CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-12-05 Xiaoyan Pei, Wangyue Song, Yang Zhao, Zhiyong Li
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Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-28 Brendan Wernisch, Mohammed Al Otmi, Egan Beauvais, Janani Sampath
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Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO2 Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-23 Chao Li, Fengchuan Guo, Zongxin Li, Naipu He, Wen Li, Xuerui Zhao
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3D interconnected N-doped graphene architecture encapsulated with oxygen-deficient TiO2 nanotube array: synergism of oxygen vacancy and carbon materials on enhanced sulfur conversion and catalytic activity of TiO2 nanotube array in Li–S batteries Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-23 Shaymaa Jabbar Abdulrazzaq
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Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-21 Akanksha Ashok Sangolkar, Rama Krishna Kadiyam, Ravinder Pawar
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Tuning the photophysical and photo acidic properties of N-methyl-6-oxyquinolonium-based ionic liquid dyes: the role of solvent and substitution effects investigated by a TD-D3-DFT approach Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-14 Somayeh Hosseini, Hossein Roohi
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Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-07 Ihor M. Tkachenko, Yuriy I. Kurioz, Ruslan M. Kravchuk, Alexander L. Tolstov, Anatoliy V. Glushchenko, Vassili G. Nazarenko, Valery V. Shevchenko
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Cation/anion-exchange mode switching chromatography utilizing pH-responsive mixed charge polymer-modified silica beads Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-03 Taisei Kaku, Koichi Deura, Tomoka Yoshii, Daniel Citterio, Yuki Hiruta
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Designing polyurethane-based microcapsules with tailored swelling behaviours for enhanced oil recovery Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-02 Tongyi Wang, Yongsheng Liu, Jiawei Li, Jun Zhang, Jian Hou, Youguo Yan, Xiao Wang
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Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-11-01 Zhong-Rui Lan, Jiang-Yang Shao, Yu-Wu Zhong
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Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-30 Qiushi Deng, José María Castillo-Robles, Ernane de Freitas Martins, Pablo Ordejón, Jan-Niclas Gorges, Philipp Eiden, Xiao-Bo Chen, Patrick Keil, Ivan Cole
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Bis-ferrocenyl-hydrazide metal complexes: studying electronic functional groups as newly potent homogeneous photocatalysts for C(sp3)–H and C(sp2)–H bond oxidation utilizing visible light condition Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-30 Mohammad Bashiri, Mona Hosseini-Sarvari, Sara Fakhraee
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Theoretical insights into the compatibility of template-monomer-crosslinker-solvent for cortisol molecularly imprinted polymer pre-polymerization Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-25 Victoria T. Adeleke, Oluwakemi Ebenezer, Madison Lasich, Samuel M. Mugo
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Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-20 Yuuki Ishiwatari, Takahiro Yokoyama, Tomoya Kojima, Taisuke Banno, Noriyoshi Arai
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Rational design of water-harvesting hydrogels Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-20 Moki K. Thanusing, Peidong Shen, Brett L. Pollard, Luke A. Connal
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Mesoscale artificial synthesis of conjugated microporous polymers Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-12 Catherine Mollart, Bartosz Ciborowski, Abbie Trewin
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Facile and eco-friendly synthesis of hydrogen bonding-rich bio-based bisbenzoxazine resins with low surface free energy, strong adhesion strength and high thermal stability Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-17 Yin Lu, Nan Li, Yaliang Peng, Mohamed Gamal Mohamed, Shiao-Wei Kuo, Kan Zhang
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Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-10-10 Pooja Sahu, Sk. Musharaf Ali
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In silico identification of novel PqsD inhibitors: promising molecules for quorum sensing interference in Pseudomonas aeruginosa Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-25 Tatiana F. Vieira, Nuno M. F. S. A. Cerqueira, Manuel Simões, Sérgio F. Sousa
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Early detection of SARS-CoV-2 with functionalized gold and molecularly imprinted polymeric nanoparticles: a mini review Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-15 Pankaj Singla, Harpreet Kaur, Saweta Garg, Navalpreet Kaur, Francesco Canfarotta, Rakesh Kumar Mahajan, Marloes Peeters
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Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-14 Bom Lee, Young Chun Ko, Simon Kim, Su Eon Lee, Ho Jun Jin, Dong Joon Chang, Min-Ho Park, Bong Hoon Kim
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Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay? Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-13 Patrizia Janković, Marko Babić, Marko Perčić, Ana S. Pina, Daniela Kalafatovic
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Steric effects stabilize reverse micelle domains in supercritical CO2 by determined conformation: restrictions of water and cations Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-12 Huiwen Sun, Meng Wang, Pan Wang, Muhan Wang
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Combined computational and experimental approach for bio-sourced monomers to design green pressure-sensitive adhesives Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-11 Manjinder Singh, Sushanta K. Sahoo, Gaurav Manik
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Evaluating the CO2 capture performance of a “phase-change” metal–organic framework in a pressure-vacuum swing adsorption process Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-05 David Danaci, Elena Pulidori, Luca Bernazzani, Camille Petit, Marco Taddei
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Chiral self-organization of the TPPS4 porphyrin assisted by molecular rotations Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-09-04 Gioacchino Schifino, Mariagrazia Fortino, Luigi Monsù Scolaro, Adriana Pietropaolo
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A new approach to enhance the performance of phthalonitrile: study of carborane curing agents with dual functions Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-30 Zichun Ding, Lishuai Zong, Chenghao Wang, Siying Wang, RunZe Liu, Xigao Jian, Jinyan Wang
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Correction: Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-24 Handriela Hoff de Oliveira Sobrinho, Renato Eising, Ernesto Osvaldo Wrasse
Correction for ‘Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations’ by Handriela Hoff de Oliveira Sobrinho et al., Mol. Syst. Des. Eng., 2023, https://doi.org/10.1039/d3me00060e.
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Graphene in rubber formulations: a comprehensive review and performance optimization insights Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-23 Y. L. Leong, H. N. Lim, I. Ibrahim
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Dynamic monitoring of epoxy reactions and modulus evaluation by a multispectral approach Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-19 Jinru Liu, Bingyu Huang, Xuan Sun, Kaina Wang, Ligang Xu, Chenjie Lou, Susan Walter, Thomas Herzog, Henning Heuer, Jipeng Fu, Mingxue Tang
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Protein crystallisation with gas microbubbles as soft template in a microfluidic device Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-18 Wenqing Tian, Oladayo Ogunyinka, Charlie Oretti, H. C. Hemaka Bandulasena, Chris Rielly, Huaiyu Yang
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New Editor-in-Chief and Deputy Editor-in-Chief for MSDE: reflections and vision Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-07 Claire S. Adjiman, Andrew L. Ferguson
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Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores Mol. Syst. Des. Eng. (IF 3.6) Pub Date : 2023-08-02 Robert Eichelmann, Joël Monti, Li-Yun Hsu, Finn Kröger, Joachim Ballmann, Eva Blasco, Lutz H. Gade