seyedmos

• Seyedraoufi, Seyedmojtaba; Hewitt, Owen D. W.; Coles, Simon J.; Day, Graeme M. & Berland, Kristian (2026). Engineering Small-Molecule Proton-Transfer Ferroelectricsby Crystal Structure Prediction: Design Limits at the Salt–Cocrystal Boundary. Chemistry of Materials. ISSN 0897-4756. 38(14), p. 7401–7401. doi: 10.1021/acs.chemmater.6c01164. Full text in Research Archive Show summary

  Organic molecular ferroelectrics hold significant potential in organic electronics due to their chemical tunability and straightforward fabrication methods. Among these, acid–base proton-transfer (PT) salts are notable for their low coercive fields and fast switching capabilities but are limited by relatively low spontaneous polarization. Using smaller molecular species can in principle increase the polarization, but requires both stabilization of the monovalent salt state and crystal packing that supports ferroelectric PT pathways. Using a crystal-structure prediction (CSP)-based design combined with density functional theory (DFT), we investigate 30 combinations of molecular acids and bases aimed at enhancing the dipole density. We identified several crystal structures with PT-capable hydrogen-bonding networks, and in our initial DFT ranking, three candidate ferroelectric packings and one antiferroelectric. Subsequent experimental work on two representative systems, while confirming the ability of CSP to predict PT-capable packing motifs, found neutral cocrystals rather than the desired monovalent salts supporting ferroelectricity. More detailed computational analysis traced the disparity to the relative stability of protonation states, which is strongly sensitive to the exchange–correlation functional and to vibrational zero-point energy contributions. Thus, while our CSP study correctly identified proton-transfer crystal packing motifs, it failed at the level of protonation-state stability, which we found to be strongly influenced by exchange–correlation choice and vibrational free energy.

• Seyedraoufi, Seyedmojtaba; Gornitzka, Mari Bergstøl & Lossius, Andreas (2026). GATHeR: graph-based accurate tool for immunoglobulin heavy- and light-chain reconstruction. Nature Communications. doi: 10.1038/s41467-026-74272-w. Full text in Research Archive Show summary

  Abstract Recovering full-length, paired B-cell receptor (BCR) sequences from scRNA-seq reads remains difficult, especially in naive and memory B cells where immunoglobulin transcripts are sparse. Incomplete constant-region coverage in current methods limits isoform, subclass, and allele resolution. Here we present GATHeR, an open-source tool that assembles and annotates paired heavy- and light-chain BCR sequences and extends assembled sequences into constant regions. This enables confident subclass and allele assignment and recovery of membrane-bound isoforms, including the transmembrane segment and cytoplasmic tail, thereby distinguishing surface BCRs from secreted antibodies. GATHeR supports Smart-seq2/3 and 10x Genomics libraries and outperforms existing methods across benchmarks, with the largest gains in naive and memory B cells. Notably, in these populations the constant-region extension also enables detection of splice variation, including intron-containing heavy-chain transcripts with read-level support. By delivering high-fidelity receptor, isoform, and clonal lineage information, GATHeR broadens the analytical reach of scRNA-seq for B-cell immunology.

• Litterst, Maximilian; Balagopalan, Manjunath; Jannasch, Ramon; Sødahl, Elin Dypvik; Seyedraoufi, Seyedmojtaba & Gørbitz, Carl Henrik [Show all 9 contributors for this article] (2026). Experimentally confirmed ferroelectricity in organic compounds identified by database mining. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 28, p. 4636–4647. doi: 10.1039/d5cp03009a. Full text in Research Archive Show summary

  Compared to inorganic ferroelectrics, the breadth of polarization switching mechanisms in organic ferroelectrics is very broad and far from fully characterized or understood. Here, we experimentally investigate the absence or presence of ferroelectric properties in a selection of organic materials that have been identified by a data mining approach using heuristic measures to identify stretchability, aiming to assess the practical potential of this approach. From a set of 66 candidate materials, 4 were selected for detailed analysis. These were investigated structurally using powder X-ray diffraction and electrically, using capacitance–voltage spectroscopy and polarization hysteresis measurements. Despite large differences in stability and background conductivity, all compounds exhibited ferroelectric behavior at room temperature, with relatively large polarization values. Specifically, the ferroelectric properties of one material show a strong dependency on the ambient humidity, whereas another showed a strong coupling between background conductivity and ferroelectric switching. These effects are not yet fully understood and lie beyond the scope of this study. Of the remaining two compounds, one was found to be unstable at room temperature whereas the other displayed multiple polymorphs, complicating reproducibility and limiting their practical potential. Overall, these results confirm the relevance of the data mining prediction scheme and suggest that a significant fraction of the identified but so far untested materials may also be ferroelectric.

• Seyedraoufi, Seyedmojtaba; Sødahl, Elin Dypvik; Görbitz, Carl Henrik & Berland, Kristian (2024). Database mining and first-principles assessment of organic proton-transfer ferroelectrics. PHYSICAL REVIEW MATERIALS. 8(5). doi: 10.1103/PhysRevMaterials.8.054413. Full text in Research Archive
• Seyedraoufi, Seyedmojtaba; Day, Graeme M. & Berland, Kristian (2024). Design of novel organic proton-transfer acid-base (anti-)ferroelectric salts with crystal structure prediction. arXiv. doi: 10.48550/arXiv.2410.20481. Full text in Research Archive
• Sødahl, Elin Dypvik; Seyedraoufi, Seyedmojtaba; Gørbitz, Carl Henrik & Berland, Kristian (2023). Ferroelectric Crystals of Globular Molecules: Cambridge Structural Database Mining and Computational Assessment. Crystal Growth & Design. ISSN 1528-7483. 23(12), p. 8607–8619. doi: 10.1021/acs.cgd.3c00713. Full text in Research Archive Show summary

  Hybrid or organic molecular ferroelectrics hold the potential to serve as lead-free alternatives to conventional inorganic ferroelectrics. In particular, the variants composed of globular, often cage-like molecules can host attractive properties such as multiaxial ferroelectricity, Curie temperatures above room temperature, and orientationally disordered plastic mesophases, in addition to supporting low-temperature synthesis. Here, we present the results of a screening study of the Cambridge Structural Database (CSD) leading to the discovery of 54 candidate ferroelectrics, including molecular crystals and molecular salts, many of which are likely to host plastic mesophases, along with 16 previously reported ferroelectrics. With over 1.2 million entries in the CSD, the screening procedure involved many steps, including considerations of molecular geometry and size, space group, and hydrogen bonding pattern. Out of the candidate systems, many of them were identified to be likely to also host plastic mesophases due to their resemblance to highly symmetric close-packed crystal structures. The spontaneous polarization and electronic band gaps were predicted by using density functional theory. Among the candidate ferroelectrics, 17 exhibited a spontaneous polarization greater than 10 μC/cm2, with five of them being reported at room temperature.

• Seyedraoufi, Seyedmojtaba & Berland, Kristian (2022). Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation. Journal of Chemical Physics. ISSN 0021-9606. 156(24). doi: 10.1063/5.0095128. Full text in Research Archive

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• Berland, Kristian; Seyedraoufi, Seyedmojtaba & Day, Graeme M. (2025). Design of novel proton-transfer acid-base ferroelectrics: Interplay between structure, competing synthons, and protonation states. Full text in Research Archive
• Berland, Kristian; Sødahl, Elin Dypvik; Seyedraoufi, Seyedmojtaba; Nilsen, Ola; Görbitz, Carl Henrik & Walker, Julian Bradley [Show all 7 contributors for this article] (2025). Ferroelectric and piezoelectric molecular crystals: From database mining to computational design. Full text in Research Archive
• Sødahl, Elin Dypvik; Seyedraoufi, Seyedmojtaba; Balagopan, Manjunath; Walker, Julian Bradley; Gørbitz, Carl Henrik & Helland-Madsen, Georg [Show all 8 contributors for this article] (2024). Computational modeling of ferroelectric and piezoelectric plastic crystals​. Full text in Research Archive
• Sødahl, Elin Dypvik; Seyedraoufi, Seyedmojtaba; Gørbitz, Carl Henrik & Berland, Kristian (2024). Screening the CSD to identify ferroelectric plastic crystals. Full text in Research Archive
• Seyedraoufi, Seyedmojtaba; Sødahl, Elin Dypvik; Gørbitz, Carl Henrik & Berland, Kristian (2024). Database mining and first-principles assessment of organic proton-transfer ferroelectrics. Full text in Research Archive
• Berland, Kristian; Seyedraoufi, Seyedmojtaba & Day, Graeme M. (2023). Designing new organic proton-transfer ferroelectrics using crystal structure prediction. Full text in Research Archive
• Seyedraoufi, Seyedmojtaba; Sødahl, Elin Dypvik; Berland, Kristian & Gørbitz, Carl Henrik (2023). Database mining and first-principles assessment of organic proton-transfer ferroelectrics. Full text in Research Archive
• Seyedraoufi, Seyedmojtaba; Day, Graeme M. & Berland, Kristian (2023). Engineering new organic proton- transfer acid-base (anti-)ferroelectric salts using crystal structure prediction. Full text in Research Archive
• Seyedraoufi, Seyedmojtaba; Day, Graeme M. & Berland, Kristian (2023). Engineering new organic proton-transfer acid-base (anti-)ferroelectric cocrystals using crystal structure prediction. Full text in Research Archive
• Seyedraoufi, Seyedmojtaba; Sødahl, Elin Dypvik; Berland, Kristian & Gørbitz, Carl Henrik (2022). Database mining and first-principles assessment of organic proton-transfer molecular ferroelectrics. Full text in Research Archive
• Sødahl, Elin Dypvik; Walker, Julian Bradley; Seyedraoufi, Seyedmojtaba; Görbitz, Carl Henrik & Berland, Kristian (2022). Ferroelectric molecular crystals – Discovering and modeling of unknown properties in known materials. Full text in Research Archive
• Sødahl, Elin Dypvik; Seyedraoufi, Seyedmojtaba; Görbitz, Carl Henrik & Berland, Kristian (2022). Molecular ferroelectric crystals: Discovering new sustainable ferroelectrics. Full text in Research Archive
• Berland, Kristian & Seyedraoufi, Seyedmojtaba (2024). Computational discovery and design of organic molecular ferroelectrics. Norges miljø- og biovitenskapelige universitet (NMBU). ISSN 9788257521301. Full text in Research Archive Show summary

  In the early stages, discovered ferroelectrics were unsuitable for industrial applications, but following the discovery of ceramic ferroelectrics, they gained widespread usage in capacitors, actuators, and piezoelectric transducers. Over time, these applications were extended to include thin-film capacitors and memories. However, inorganic ferroelectrics still contain rare or even heavy elements and require a high-temperature fabrication process. Organic molecular ferroelectrics (OPTFes) could provide solutions to both these challenges, and they furthermore exhibit other favorable properties such as low weight and low-cost fabrication. This thesis focuses on the computational discovery and design of novel organic molecular ferroelectrics. “Discovery” part is devoted to computationally screening of molecules in the Cambridge Structural Database to identify new organic proton-transfer ferroelectrics and ferroelectric plastic crystals. The screening process was based on the structural characteristics of these materials, such as pseudo-inversion symmetry in OPTFes, and molecular geometries and hydrogen-bonding patterns suitable for molecular rotation in plastic crystals. The results revealed seven new OPTFe candidates, with five of them being tautomeric salts, and 54 candidates for plastic ferroelectrics. To model the crystals, density functional theory was employed, and for some identified crystals the calculations indicate high spontaneous polarization exceeding 20 µC/cm2 . In the subsequent “design” phase, we took advantage of a group of acid-base OPTFe structures incorporating two distinct molecules, one acid and one base. This is useful for rational design, allowing the combination of different acid-base molecules and tracking trends and improvements in ferroelectric properties. One design goal, for example, was to increase the density of molecular dipoles and, consequently, spontaneous polarization by incorporating smaller molecules. Substituting the acid or the base molecules will, however, often alter the crystal packing, and we employed the crystal structure prediction (CSP) method to predict these packings. The CSP results, combined with density functional calculations, predicted that three out of 30 combinations exhibited ferroelectric packing with enhanced spontaneous polarizations compared to the reported acid-base OPTFes. Additionally, two anti-ferroelectric candidates were identified. Findings from both the discovery and design parts provide insight that can be used for the systematic development of novel organic molecular ferroelectrics for a wide range of applications.

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