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Bellia, Gaetano, Tosin, Maurizio and Degli-Innocenti, Francesco (2000) The test method of composting in vermiculite is unaffected by the priming effect. Polymer Degradation and Stability, 69 (1). pp. 113-120. ISSN 0141-3910
Booth, Matthew, Peel, Rebecca, Partanen, Riitta, Hondow, Nicole, Vasilca, Vlad, Jeuken, Lars J. C. and Critchley, Kevin (2013) Amphipol-encapsulated CuInS2/ZnS quantum dots with excellent colloidal stability. RSC Advances, 3 (43). p. 20559. ISSN 2046-2069
Borreguero, Ana M., Sharma, Pallavi, Spiteri, Christian, Velencoso, María M., Carmona, Manuel S., Moses, John E. and Rodríguez, Juan F. (2013) A novel click-chemistry approach to flame retardant polyurethanes. Reactive and Functional Polymers, 73 (9). pp. 1207-1212. ISSN 1381-5148
Chen, Guang-Tao, Wang, Chun-Hao, Zhang, Jiaguang, Wang, Yang, Zhang, Rui, Du, Fu-Sheng, Yan, Ning, Kou, Yuan and Li, Zi-Chen (2010) Toward Functionalization of Thermoresponsive Poly(N-vinyl-2-pyrrolidone). Macromolecules, 43 (23). pp. 9972-9981. ISSN 0024-9297
Constanzo, Andrea, Cavallo, Dario and McIlroy, Claire (2021) High-Performance Co-polyesters for Material-Extrusion 3D Printing: A Molecular Perspective of Weld Properties. Additive Manufacturing, 49 . ISSN 2214-8604
Degli-Innocenti, Francesco, Bellia, Gaetano, Tosin, Maurizio, Kapanen, Anu and Itavaara, Merja (2001) Detection of toxicity released by a biodegradable plastic after composting in activated vermiculite. Polymer Degradation and Stability, 73 (1). pp. 101-106. ISSN 0141-3910
Degli-Innocenti, Francesco, Goglino, Giorgia, Tosin, Maurizio, Bellia, Gaetano, Monciardini, P and Cavalletti, L (2002) Isolation and characterisation of thermophilic micro-organisms able to grow on cellulose acetate. In: Microbiology of Composting. Springer, pp. 273-286. ISBN UNSPECIFIED
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2019) Co-assembly of Janus nanoparticles in block copolymer systems. Soft Matter, 15 (31). pp. 6400-6410. ISSN 1744-683X
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2022) Hybrid Time-Dependent Ginzburg–Landau Simulations of Block Copolymer Nanocomposites: Nanoparticle Anisotropy. Polymers, 14 (9). p. 1910. ISSN 2073-4360
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2019) Large scale three dimensional simulations of hybrid block copolymer/nanoparticle systems. Soft Matter, 45 . pp. 9325-9335. ISSN 1744-683X
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2022) Nanoparticle anisotropy induces sphere-to-cylinder phase transition in block copolymer melts. Soft Matter Communication, 19 . ISSN 1744-683X
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2021) Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers. Advanced Theory and Simulations . ISSN 2513-0390
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2019) Nonspherical Nanoparticles in Block Copolymer Composites: Nanosquares, Nanorods, and Diamonds. Macromolecules, 52 (21). pp. 8285-8294. ISSN 0024-9297
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2018) Phase Behavior of Block Copolymer Nanocomposite Systems. Advanced Theory and Simulations, 1 (9). ISSN 2513-0390
Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei V., Asta, Adelchi and Pagonabarraga, Ignacio (2017) Cell dynamic simulations of diblock copolymer/colloid systems. Macromolecular Theory and Simulations, 26 (1). ISSN 1521-3919
Disley, James, Gil-ramirez, Guzman and Gonzalez-Rodriguez, Jose (2023) Chitosan-Based Molecularly Imprinted Polymers for Effective Trapping of the Nerve Agent Simulant Dimethyl Methylphosphonate. ACS Applied Polymer Materials, 5 (1). pp. 935-942. ISSN 2637-6105
Fernandez-Avila, Cristina, Hebishy, Essam, Arranz, Elena, Donsi, Francisco and Jose-Trujillo, Antonio (2019) Production of bioactive-loaded nanocapsules by high pressure homogenizers. In: Nanoencapsulation of Food Ingredients by Specialized Equipment. ELSEVIER, pp. 251-340. ISBN 9780128156728
Fraaije, J. G. E. M., Van Sluis, C. A., Kros, A., Zvelindovsky, Andrei and Sevink, G. J. A. (2005) Design of chimaeric polymersomes. Faraday Discussions, 128 . pp. 355-361. ISSN 1359-6640
Gonzalez-Rodriguez, Jose, Baron, Mark, Hussain, Issam and Qader, Bakhtiyar (2022) The Production and Evaluation of an Electrochemical Sensors for Strychnine and its main metabolite Strychnine N-oxide for their use in Biological Samples. Molecules, 27 (6). p. 1826. ISSN 1420-3049
Gonzalez-Rodriguez, Jose, Gil-ramirez, Guzman, Aguilar, Ivette and Nascentes, Clesia (2022) Electropolymerization of metallo-octaethylporphyrins: a study to explore their sensing capabilities. Materials, 15 (19). p. 6598. ISSN 1996-1944
Gonzalez-Rodriguez, Jose, Rivas Romero, Pilar and Rodríguez Mellado, jose Miguel (2018) Evolution of Pt and Ag nanoparticles composites with polyphenazines onto ITO electrodes during the oxidation of H2O2 with ascorbic acid. Electrochimica Acta, 271 . pp. 203-210. ISSN 0013-4686
Greenall, M. J. and Macpherson, H. J. (2022) Mean-field models of size selection in polymer vesicles with and without interdigitation. Physics and Chemistry of Liquids . ISSN 0031-9104
Greenall, Martin J. (2018) Size selection and stability of thick-walled vesicles. Physics and Chemistry of Liquids, 56 (3). pp. 281-289. ISSN 0031-9104
Griffiths, G. H., Vorselaars, B. and Matsen, M. W. (2011) Unit-cell approximation for diblock−copolymer brushes grafted to spherical particles. Macromolecules, 44 (9). pp. 3649-3655. ISSN 0024-9297
Guo, Xiaohu, Pinna, Marco and Zvelindovsky, Andrei (2007) Parallel algorithm for cell dynamics simulation of block copolymers. Macromolecular Theory and Simulations, 16 (9). pp. 779-784. ISSN 1022-1344
Hancox, E., Derry, M. J., Greenall, M. J., Huband, S., Al-Shok, L., Town, J. S., Topham, P. D. and Haddleton, D. M. (2022) Heterotelechelic homopolymers mimicking high chi – ultralow N block copolymers with sub-2 nm domain size. Chemical Science, 13 . pp. 4019-4028. ISSN 2041-6520
Horvat, A., Knoll, A., Krausch, G., Tsarkova, L., Lyakhova, K. S., Sevink, G. J. A., Zvelindovsky, Andrei and Magerle, R. (2007) Time evolution of surface relief structures in thin block copolymer films. Macromolecules, 40 (19). pp. 6930-6939. ISSN 0024-9297
Horvat, Andriana, Sevink, G. J. Agur, Zvelindovsky, Andrei, Krekhov, Alexei and Tsarkova, Larisa (2008) Specific features of defect structure and dynamics in the cylinder phase of block copolymers. ACS Nano, 2 (6). pp. 1143-1152. ISSN 1936-0851
Javier, Diaz, Pinna, Marco, Zvelindovsky, Andrei, Pagonaborraga, Ignacio and Shenhar, Roy (2020) Block Copolymer–Nanorod Co-assembly in Thin Films: Effects of Rod–Rod Interaction and Confinement. Macromolecules, 53 (8). pp. 3234-3249. ISSN 0024-9297
Jimenez-Perez, Rebeca, Gonzalez-Rodriguez, Jose, González-Sánchez, María-Isabel, Gómez-Monedero, Beatriz and Valero, Edelmira (2019) Highly sensitive H2O2 sensor based on poly(azure A)-platinum nanoparticles deposited on activated screen printed carbon electrodes. Sensors and Actuators B: Chemical, 298 (126878). ISSN 0925-4005
Jiménez-Pérez, R., Sevilla, J. M., Pineda, T., Blázquez, M. and Gonzalez-Rodriguez, J. (2018) Electrocatalytic performance enhanced of the electrooxidation of gamma-hydroxybutyric acid (GHB) and ethanol on platinum nanoparticles surface: a contribution to the analytical determination of GHB in the presence of ethanol. Sensors and Actuators B: Chemical, 256 . pp. 553-563. ISSN 0925-4005
Lear, Martin, Hirai, Keiichiro, Yamada, Kei, Takahashi, Ryo and Hirama, Masahiro (2014) Total synthesis and biomimetic studies of nine-membered enediynes. In: CRC International Symposium: Synthesis and Applications of Functional Molecules and Materials Utilizing Biomolecules as a Motif, September 30, 2014, Catalytic Research Center, Hokkaido University, Japan.
Li, Jing, Mulder, Tim, Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2006) Monte Carlo simulation of uniaxial tension of an amorphous polyethylene-like polymer glass. Macromolecules, 39 (22). pp. 7774-7782. ISSN 0024-9297
Lightfoot, Ian Peter, Colston, Belinda and Dahm, R (2000) Reductive destruction of chlorinated organics in molten salt. PhD thesis, De Montfort University.
Likhtman, Alexei E., Talib, Mohamad S., Vorselaars, Bart and Ramirez, Jorge (2013) Determination of tube theory parameters using a simple grid model as an example. Macromolecules, 46 (3). pp. 1187-1200. ISSN 0024-9297
Liu, Xizhe, Zhang, Wei, Uchida, Satoshi, Cai, Liping, Liu, Bin and Ramakrishna, Seeram (2010) An efficient organic-dye-sensitized solar cell with in situ polymerized poly(3,4-ethylenedioxythiophene) as a hole-transporting material. Advanced Materials, 22 (20). E150-E155. ISSN 0935-9648
Ludwigs, S., Krausch, G., Magerle, R., Zvelindovsky, Andrei and Sevink, G. J. A. (2005) Phase behavior of ABC triblock terpolymers in thin films: mesoscale simulations. Macromolecules, 38 (5). pp. 1859-1867. ISSN 0024-9297
Ly, Dung Q., Honda, Takashi, Kawakatsu, Toshihiro and Zvelindovsky, Andrei (2009) Electric field-induced transitions in perforated lamella of ABA triblock copolymer thin film. Soft Matter, 5 (23). pp. 4814-4822. ISSN 1744-683X
Ly, Dung Q., Honda, Takashi, Kawakatsu, Toshihiro and Zvelindovsky, Andrei (2008) Hexagonally perforated lamella-to-cylinder transition in a diblock copolymer thin film under an electric field. Macromolecules, 41 (12). pp. 4501-4505. ISSN 0024-9297
Ly, Dung Q., Honda, Takashi, Kawakatsu, Toshihiro and Zvelindovsky, Andrei (2007) Kinetic pathway of gyroid-to-cylinder transition in diblock copolymer melt under an electric field. Macromolecules, 40 (8). pp. 2928-2935. ISSN 0024-9297
Lyakhova, K. S., Horvat, A., Zvelindovsky, Andrei and Sevink, G. J. A. (2006) Dynamics of terrace formation in a nanostructured thin block copolymer film. Langmuir, 22 (13). pp. 5848-5855. ISSN 0743-7463
Lyakhova, K. S., Zvelindovsky, Andrei and Sevink, G. J. A. (2006) Kinetic pathways of order-to-order phase transitions in block copolymer films under an electric field. Macromolecules, 39 (8). pp. 3024-3037. ISSN 0024-9297
Lyulin, A. V., Vorselaars, B., Mazo, M. A., Balabaev, N. K. and Michels, M. A. J. (2005) Strain softening and hardening of amorphous polymers: atomistic simulation of bulk mechanics and local dynamics. Europhysics Letters (EPL), 71 (4). pp. 618-624. ISSN 0295-5075
Lyulin, Alexey V., Li, J., Mulder, Tim, Vorselaars, Bart and Michels, M. A. J. (2006) Atomistic simulation of bulk mechanics and local dynamics of amorphous polymers. Macromolecular Symposia, 237 (1). pp. 108-118. ISSN 1022-1360
Mamo, Samuel, Elie, Mathieu, Baron, Mark and Gonzalez-Rodriguez, Jose (2020) Computationally designed perrhenate ion imprinted polymers for selective trapping of rhenium ions. ACS Applied Polymer Materials, 2 (8). pp. 3135-3147. ISSN 2637-6105
Mohan, Saeed D, Davis, Fred J, Badiee, Amir, Hadley, Paul, Twitchen, Carrie A and Pearson, Simon (2021) Optical and thermal properties of commercial polymer film,modeling the albedo effect. Journal of Applied Polymer Science, 138 (24). p. 50581. ISSN 0021-8995
Mulder, Tim, Harmandaris, Vagelis A., Lyulin, Alexey V., van der Vegt, Nico F. A., Vorselaars, Bart and Michels, Matthias A. J. (2008) Equilibration and deformation of amorphous polystyrene: scale-jumping simulational approach. Macromolecular Theory and Simulations, 17 (6). pp. 290-300. ISSN 1022-1352
Para, Frank, Bocquet, Frank, Nony, Laurent, Loppacher, Christian, Féron, Michel, Cherioux, Fréderic, Gao, David Z., Canova, Filippo Federici and Watkins, Matthew (2018) Micrometre-long covalent organic fibres by photoinitiated chain-growth radical polymerization on an alkali-halide surface. Nature Chemistry, 10 (11). pp. 1112-1117. ISSN 1755-4330
Parve, Jaan, Kudryashova, Marina, Shalima, Tatsiana, Villo, Ly, Ferschel, Moonika, Niidu, Allan, Liblikas, Ilme, Reile, Indrek, Aav, Riina, Gathergood, Nicholas, Vares, Lauri, Pehk, Tõnis and Parve, Omar (2023) Stereoselective Synthesis of γ‐(Acyloxy)carboxylic Acids and γ‐Lactones Featuring the Switch of Stereopreference of Candida antarctica Lipase B in Sodium γ‐Hydroxycarboxylate Homologues. European Journal of Organic Chemistry, 26 (3). e202201329. ISSN 1434-193X
Pinna, Marco, Zvelindovsky, Andrei, Todd, S. and Goldbeck-Wood, G. (2006) Cubic phases of block copolymers under shear and electric fields by cell dynamics simulation. I. Spherical phase. Journal of Chemical Physics, 125 (15). ISSN 0021-9606
Pinna, Marco, Guo, Xiaohu and Zvelindovsky, Andrei V. (2008) Block copolymer nanoshells. Polymer, 49 (12). pp. 2797-2800. ISSN 0032-3861
Pinna, Marco, Guo, Xiaohu and Zvelindovsky, Andrei V. (2008) Erratum to Block copolymer nanoshells [Polymer 49 (2008) 2797-2800]. Polymer, 49 (17). p. 3839. ISSN 0032-3861
Pinna, Marco, Hiltl, Stephanie, Guo, Xiaohu, Böker, Alexander and Zvelindovsky, Andrei (2010) Block copolymer nanocontainers. ACS Nano, 4 (5). pp. 2845-2855. ISSN 1936-0851
Pinna, Marco and Zvelindovsky, Andrei (2008) Kinetic pathways of gyroid-to-cylinder transitions in diblock copolymers under external fields: cell dynamics simulation. Soft Matter, 4 (2). pp. 316-327. ISSN 1744-683X
Qader, Bakhtiyar, Baron, Mark, Hussain, Issam and Gonzalez-Rodriguez, Jose (2018) Electrochemical determination of 2-isopropoxyphenol in glassy carbon and molecularly imprinted poly-pyrrole electrodes. Journal of Electroanalytical Chemistry, 821 . pp. 16-21. ISSN 1572-6657
Ramírez, Jorge, Sukumaran, Sathish K., Vorselaars, Bart and Likhtman, Alexei E. (2010) Efficient on the fly calculation of time correlation functions in computer simulations. The Journal of Chemical Physics, 133 (15). p. 154103. ISSN 0021-9606
Sarukhanyan, Edita, Milano, Giuseppe and Roccatano, Danilo (2015) Cosolvent, ions, and temperature effects on the structural properties of cecropin A-Magainin 2 hybrid peptide in solutions. Biopolymers, 103 (1). pp. 1-14. ISSN 0006-3525
Schmidt, K., Schoberth, H. G., Schubert, F., Hansel, H., Fischer, F., Weiss, T. M., Sevink, G. J. A., Zvelindovsky, Andrei, Boker, A. and Krausch, G. (2007) Scaling behavior of the reorientation kinetics of block copolymers exposed to electric fields. Soft Matter, 3 (4). pp. 448-453. ISSN 1744-683X
Schmidt, Kristin, Boker, Alexander, Zettl, Heiko, Schubert, Frank, Hansel, Helmut, Fischer, Franz, Weiss, Thomas M., Abetz, Volker, Zvelindovsky, Andrei, Sevink, G. J. A. and Krausch, Georg (2005) Influence of initial order on the microscopic mechanism of electric field induced alignment of block copolymer microdomains. Langmuir, 21 (25). pp. 11974-11980. ISSN 0743-7463
Sevink, G. J. A. and Zvelindovsky, Andrei (2008) Block copolymers confined in a nanopore: pathfinding in a curving and frustrating flatland. Journal of Chemical Physics, 128 (8). ISSN 0021-9606
Sevink, G. J. A. and Zvelindovsky, Andrei (2009) Confined sphere-forming block copolymers: phase behavior and the role of chain architecture. Macromolecules, 42 (21). pp. 8500-8512. ISSN 0024-9297
Sevink, G. J. A. and Zvelindovsky, Andrei (2005) Self-assembly of complex vesicles. Macromolecules, 38 (17). pp. 7502-7513. ISSN 0024-9297
Spencer, Russell K. W., Vorselaars, Bart and Matsen, Mark W. (2017) Continuous thermodynamic integration in field-theoretic simulations of structured polymers. Macromolecular Theory and Simulations, 26 (5). p. 1700036. ISSN 1022-1344
Subri, Nur Nida Syamimi, Md. Jamil, Siti Nurul Ain, Ismail, Mohd Farid, Abdull Manap, Mohd Rashidi, Munshi, Tasnim and Scowen, Ian (2018) PREPARATION OF CHEMICALLY MODIFIED AND HYPERCROSSLINKED MICROSPHERES OF POLY(ACRYLONITRILE-co-DIVINYLBENZENE-80-co-VINYLBENZYLCHLORIDE) AS SORBENTS TO CAPTURE PHARMACEUTICAL RESIDUES. In: Monash Science Symposium (MSS) 2018, 21st to 23rd of November 2018, Monash University Malaysia.
Tsarkova, L., Horvat, A., Krausch, G., Zvelindovsky, Andrei, Sevink, G. J. A. and Magerle, R. (2006) Defect evolution in block copolymer thin films via temporal phase transitions. Langmuir, 22 (19). pp. 8089-8095. ISSN 0743-7463
Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2009) Deforming glassy polystyrene: influence of pressure, thermal history, and deformation mode on yielding and hardening. The Journal of Chemical Physics, 130 (7). 074905. ISSN 0021-9606
Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2007) Development of heterogeneity near the glass transition: phenyl-ring-flip motions in polystyrene. Macromolecules, 40 (16). pp. 6001-6011. ISSN 0024-9297
Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2009) Microscopic mechanisms of strain hardening in glassy polymers. Macromolecules, 42 (15). pp. 5829-5842. ISSN 0024-9297
Vorselaars, Bart (2023) Efficient Langevin and Monte Carlo sampling algorithms: the case of field-theoretic simulations. The Journal of Chemical Physics, 158 (11). p. 114117. ISSN 0021-9606
Vorselaars, Bart, Kim, Jaeup U., Chantawansri, Tanya L., Fredrickson, Glenn H. and Matsen, Mark W. (2011) Self-consistent field theory for diblock copolymers grafted to a sphere. Soft Matter, 7 (11). pp. 5128-5137. ISSN 1744-683X
Vorselaars, Bart, Spencer, Russell K. W. and Matsen, Mark W. (2020) Instability of the Microemulsion Channel in Block Copolymer-Homopolymer Blends. Physical Review Letters, 125 (11). p. 117801. ISSN 0031-9007
Vorselaars, Bart, Stasiak, Pawel and Matsen, Mark W. (2015) Field-theoretic simulation of block copolymers at experimentally relevant molecular weights. Macromolecules, 48 (24). pp. 9071-9080. ISSN 0024-9297
Wright, Emma J., Andrews, Gavin P., McCoy, Colin P. and Jones, David S. (2013) The effect of dilute solution properties on poly(vinyl alcohol) films. Journal of the Mechanical Behavior of Biomedical Materials, 28 . pp. 222-231. ISSN 1751-6161
Xu, T., Zvelindovsky, Andrei, Sevink, G. J. A., Lyakhova, K. S., Jinnai, H. and Russell, T. P. (2005) Electric field alignment of asymmetric diblock copolymer thin films. Macromolecules, 38 (26). pp. 10788-10798. ISSN 0024-9297
Yan, Ning, Zhang, Jia-guang, Tong, Yinyin, Yao, Siyu, Xiao, Chaoxian, Li, Zichen and Kou, Yuan (2009) Solubility adjustable nanoparticles stabilized by a novel PVP based family: synthesis, characterization and catalytic properties. Chemical Communications (29). p. 4423. ISSN 1359-7345
Yan, Ning, Zhang, Jiaguang, Yuan, Yuan, Chen, Guang-Tao, Dyson, Paul. J., Li, Zi-Chen and Kou, Yuan (2010) Thermoresponsive polymers based on poly-vinylpyrrolidone: applications in nanoparticle catalysis. Chemical Communications, 46 (10). p. 1631. ISSN 1359-7345
Zhang, Wei, Cheng, Yueming, Yin, Xiong and Liu, Bin (2011) Solid-state dye-sensitized solar cells with conjugated polymers as hole-transporting materials. Macromolecular Chemistry and Physics, 212 (1). pp. 15-23. ISSN 1022-1352
Zhang, Wei, Fang, Zhen, Su, Mingjuan, Saeys, Mark and Liu, Bin (2009) A triphenylamine-based conjugated polymer with donor-π-acceptor architecture as organic sensitizer for dye-sensitized solar cells. Macromolecular Rapid Communications, 30 (18). pp. 1533-1537. ISSN 1022-1336
Zhang, Wei, Zhu, Rui, Li, Feng, Wang, Qing and Liu, Bin (2011) High-performance solid-state organic dye sensitized solar cells with P3HT as hole transporter. The Journal of Physical Chemistry C, 115 (14). pp. 7038-7043. ISSN 1932-7447
Zhang, Wei, Zhu, Rui, Liu, Bin and Ramakrishna, Seeram (2012) High-performance hybrid solar cells employing metal-free organic dye modified TiO2 as photoelectrode. Applied Energy, 90 (1). pp. 305-308. ISSN 0306-2619
Zhao, Lichen, Luo, Deying, Wu, Jiang, Hu, Qin, Zhang, Wei, Chen, Ke, Liu, Tanghao, Liu, Yi, Zhang, Yifei, Liu, Feng, Russell, Thomas P., Snaith, Henry J., Zhu, Rui and Gong, Qihuang (2016) High-performance inverted planar heterojunction perovskite solar cells based on lead acetate precursor with efficiency exceeding 18%. Advanced Functional Materials, 26 (20). pp. 3508-3514. ISSN 1616-301X
Zvelindovsky, Andrei and Sevink, G. J. A. (2005) Orthogonal fields: A path to long-range three-dimensional order in block copolymers. Journal of Chemical Physics, 123 (7). ISSN 0021-9606