2024
Statistically derived proxy potentials accelerate geometry optimization of crystal structures. (Journal article)
Antypov, D., Collins, C. M., Vasylenko, A., Gusev, V., Gaultois, M. W., Darling, G. R., . . . Rosseinsky, M. J. (2024). Statistically derived proxy potentials accelerate geometry optimization of crystal structures.. Chemphyschem : a European journal of chemical physics and physical chemistry, e202400254. doi:10.1002/cphc.202400254DOI: 10.1002/cphc.202400254
Han, G., Vasylenko, A., Daniels, L. M., Collins, C. M., Corti, L., Chen, R., . . . Rosseinsky, M. J. (2024). Superionic lithium transport via multiple coordination environments defined by two-anion packing. Science, 383(6684), 739-745. doi:10.1126/science.adh5115DOI: 10.1126/science.adh5115
2023
Vasylenko, A., Antypov, D., Gusev, V. V., Gaultois, M. W., Dyer, M. S., & Rosseinsky, M. J. (2023). Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties. NPJ COMPUTATIONAL MATERIALS, 9(1). doi:10.1038/s41524-023-01072-xDOI: 10.1038/s41524-023-01072-x
Zamaraeva, E., Collins, C. M., Antypov, D., Gusev, V. V., Savani, R., Dyer, M. S., . . . Spirakis, P. G. (n.d.). Reinforcement Learning in Crystal Structure Prediction. Digital Discovery. doi:10.1039/d3dd00063jDOI: 10.1039/d3dd00063j
Adamson, D., Gusev, V. V., Deligkas, A., Antypov, D., Collins, C. M., Krysta, P., . . . Rosseinsky, M. J. (2023). Optimality Guarantees for Crystal Structure Prediction. Nature. doi:10.1038/s41586-023-06071-yDOI: 10.1038/s41586-023-06071-y
2022
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties (Preprint)
DOI: 10.21203/rs.3.rs-1881453/v1
Petuya, R., Durdy, S., Antypov, D., Gaultois, M. W., Berry, N. G., Darling, G. R., . . . Rosseinsky, M. J. (2022). Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61(9). doi:10.1002/anie.202114573DOI: 10.1002/anie.202114573
Pétuya, R., Durdy, S., Antypov, D., Gaultois, M. W., Berry, N. G., Darling, G. R., . . . Rosseinsky, M. J. (2022). Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry. Angewandte Chemie, 134(9). doi:10.1002/ange.202114573DOI: 10.1002/ange.202114573
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties (Preprint)
DOI: 10.48550/arxiv.2202.01051
2021
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(52), 26939-26946. doi:10.1002/anie.202108150DOI: 10.1002/anie.202108150
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers. Angewandte Chemie, 133(52), 27145-27152. doi:10.1002/ange.202108150DOI: 10.1002/ange.202108150
Theory and modelling: general discussion (Journal article)
Antypov, D., Au, V. K. -M., Cooley, I., Coudert, F. -X., D'Alessandro, D. M., Li, Q., . . . Besley, E. (2021). Theory and modelling: general discussion. FARADAY DISCUSSIONS, 231(0), 258-265. doi:10.1039/d1fd90057aDOI: 10.1039/d1fd90057a
2020
Antypov, D., Shkurenko, A., Bhatt, P. M., Belmabkhout, Y., Adil, K., Cadiau, A., . . . Dyer, M. S. (2020). Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework. Nature Communications, 11(1). doi:10.1038/s41467-020-19207-9DOI: 10.1038/s41467-020-19207-9
Pramudya, Y., Bonakala, S., Antypov, D., Bhatt, P. M., Shkurenko, A., Eddaoudi, M., . . . Dyer, M. S. (2020). High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22(40), 23073-23082. doi:10.1039/d0cp03790gDOI: 10.1039/d0cp03790g
Yan, Y., Carrington, E. J., Petuya, R., Whitehead, G. F. S., Verma, A., Hylton, R. K., . . . Rosseinsky, M. J. (2020). Amino Acid Residues Determine the Response of Flexible Metal-Organic Frameworks to Guests. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142(35), 14903-14913. doi:10.1021/jacs.0c03853DOI: 10.1021/jacs.0c03853
Antypov, D., Deligkas, A., Gusev, V., Rosseinsky, M. J., Spirakis, P. G., & Theofilatos, M. (2020). Crystal Structure Prediction via Oblivious Local Search. 18th Symposium on Experimental Algorithms (SEA 2020), 160, 21:1-21:14. doi:10.4230/LIPIcs.SEA.2020.21DOI: 10.4230/LIPIcs.SEA.2020.21
2019
Carrington, E. J., Petuya, R., Hylton, R. K., Yan, Y., Antypov, D., Darling, G. R., . . . Rosseinsky, M. J. (2019). The Anisotropic Responses of a Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units. CRYSTAL GROWTH & DESIGN, 19(10), 5604-5618. doi:10.1021/acs.cgd.9b00558DOI: 10.1021/acs.cgd.9b00558
Katsoulidis, A., Antypov, D., Whitehead, G., Carrington, E., Adams, D., Berry, N., . . . Rosseinsky, M. (2019). Chemical control of structure and guest uptake by a conformationally mobile porous material. Nature, 565(7738), 213. doi:10.1038/s41586-018-0820-9DOI: 10.1038/s41586-018-0820-9
2017
Stewart, D. (2017). Stable and Ordered Amide Frameworks Synthesised Under Reversible Conditions which Facilitate Error Checking. Nature Communications, 8. doi:10.1038/s41467-017-01423-5DOI: 10.1038/s41467-017-01423-5
Denis Romero, F., Pitcher, M. J., Hiley, C. I., Whitehead, G. F. S., Kar, S., Ganin, A. Y., . . . Rosseinsky, M. J. (2017). Redox-controlled potassium intercalation into two polyaromatic hydrocarbon solids. Nature Chemistry, 9, 644-652. doi:10.1038/NCHEM.2765DOI: 10.1038/NCHEM.2765
Navarro-Sanchez, J., Argente-Garcia, A. I., Moliner-Martinez, Y., Roca-Sanjuan, D., Antypov, D., Campins-Falco, P., . . . Marti-Gastaldo, C. (2017). Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139(12), 4294-4297. doi:10.1021/jacs.7b00280DOI: 10.1021/jacs.7b00280
2015
Kalidindi, S. B., Nayak, S., Briggs, M. E., Jansat, S., Katsoulidis, A. P., Miller, G. J., . . . Rosseinsky, M. J. (2015). Chemical and Structural Stability of Zirconium-based Metal-Organic Frameworks with Large Three-Dimensional Pores by Linker Engineering. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54(1), 221-226. doi:10.1002/anie.201406501DOI: 10.1002/anie.201406501
Chemical and Structural Stability of Zirconium‐based Metal–Organic Frameworks with Large Three‐Dimensional Pores by Linker Engineering (Journal article)
Kalidindi, S. B., Nayak, S., Briggs, M. E., Jansat, S., Katsoulidis, A. P., Miller, G. J., . . . Rosseinsky, M. J. (2015). Chemical and Structural Stability of Zirconium‐based Metal–Organic Frameworks with Large Three‐Dimensional Pores by Linker Engineering. Angewandte Chemie, 127(1), 223-228. doi:10.1002/ange.201406501DOI: 10.1002/ange.201406501
2014
Side-chain control of porosity closure in single- and multiple-peptide-based porous materials by cooperative folding (Journal article)
Martí-Gastaldo, C., Antypov, D., Warren, J., Briggs, M., Chater, P., Wiper, P., . . . Rosseinsky, M. (2014). Side-chain control of porosity closure in single- and multiple-peptide-based porous materials by cooperative folding. Nature Chemistry, 6, 343-351. doi:10.1038/nchem.1871DOI: 10.1038/nchem.1871
Guest Adaptable and Water Stable Peptide Based Porous Materials by Imidazolate Sidechain Control (Journal article)
Katsoulidis, A. P., Park, K. S., Antypov, D., Marti-Gastaldo, C., Miller, G. P., Warren, J. E., . . . Rosseinsky, M. J. (2014). Guest Adaptable and Water Stable Peptide Based Porous Materials by Imidazolate Sidechain Control. Angew. Chem. Int. Ed., 53, 193-198.
Katsoulidis, A., Park, K. S., Antypov, D., Martí-Gastaldo, C., Miller, G., Warren, J., . . . Rosseinsky, M. (2014). Guest-Adaptable and Water-Stable Peptide-Based Porous Materials by Imidazolate Side Chain Control. Angewandte Chemie International Edition, 53(1), 193-198. doi:10.1002/anie.201307074DOI: 10.1002/anie.201307074
Guest‐Adaptable and Water‐Stable Peptide‐Based Porous Materials by Imidazolate Side Chain Control (Journal article)
Katsoulidis, A. P., Park, K. S., Antypov, D., Martí‐Gastaldo, C., Miller, G. J., Warren, J. E., . . . Rosseinsky, M. J. (2014). Guest‐Adaptable and Water‐Stable Peptide‐Based Porous Materials by Imidazolate Side Chain Control. Angewandte Chemie, 126(1), 197-202. doi:10.1002/ange.201307074DOI: 10.1002/ange.201307074
2011
Effect of particle size on energy dissipation in viscoelastic granular collisions (Journal article)
Antypov, D., Elliott, J. A., & Hancock, B. C. (2011). Effect of particle size on energy dissipation in viscoelastic granular collisions. PHYSICAL REVIEW E, 84(2). doi:10.1103/PhysRevE.84.021303DOI: 10.1103/PhysRevE.84.021303
On an analytical solution for the damped Hertzian spring (Journal article)
Antypov, D., & Elliott, J. A. (2011). On an analytical solution for the damped Hertzian spring. EPL, 94(5). doi:10.1209/0295-5075/94/50004DOI: 10.1209/0295-5075/94/50004
2009
Multiscale modeling of bioinorganic interfaces (Conference Paper)
Elliott, J. A., Antypov, D., Han, Y., & Cooke, D. J. (2009). Multiscale modeling of bioinorganic interfaces. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 238. Retrieved from https://www.webofscience.com/
2008
Computer simulation study of a single polymer chain in an attractive solvent (Journal article)
Antypov, D., & Elliott, J. A. (2008). Computer simulation study of a single polymer chain in an attractive solvent. JOURNAL OF CHEMICAL PHYSICS, 129(17). doi:10.1063/1.2991178DOI: 10.1063/1.2991178
Wang-Landau simulation of polymer-nanoparticle mixtures (Journal article)
Antypov, D., & Elliott, J. A. (2008). Wang-Landau simulation of polymer-nanoparticle mixtures. MACROMOLECULES, 41(19), 7243-7250. doi:10.1021/ma8012652DOI: 10.1021/ma8012652
2007
Osmotic coefficient calculations for dilute solutions of short stiff-chain polyelectrolytes (Journal article)
Antypov, D., & Holm, C. (2007). Osmotic coefficient calculations for dilute solutions of short stiff-chain polyelectrolytes. MACROMOLECULES, 40(3), 731-738. doi:10.1021/ma062179pDOI: 10.1021/ma062179p
2006
The osmotic behavior of short stiff polyelectrolytes (Conference Paper)
Antypov, D., & Holm, C. (2006). The osmotic behavior of short stiff polyelectrolytes. In MACROMOLECULAR SYMPOSIA Vol. 245 (pp. 297-306). doi:10.1002/masy.200651340DOI: 10.1002/masy.200651340
Optimal cell approach to osmotic properties of finite stiff-chain polyelectrolytes (Journal article)
Antypov, D., & Holm, C. (2006). Optimal cell approach to osmotic properties of finite stiff-chain polyelectrolytes. PHYSICAL REVIEW LETTERS, 96(8). doi:10.1103/PhysRevLett.96.088302DOI: 10.1103/PhysRevLett.96.088302
2005
Incorporation of excluded-volume correlations into Poisson-Boltzmann theory (Journal article)
Antypov, D., Barbosa, M. C., & Holm, C. (2005). Incorporation of excluded-volume correlations into Poisson-Boltzmann theory. PHYSICAL REVIEW E, 71(6). doi:10.1103/PhysRevE.71.061106DOI: 10.1103/PhysRevE.71.061106
2004
The role of attractive interactions in rod-sphere mixtures (Journal article)
Antypov, D., & Cleaver, D. J. (2004). The role of attractive interactions in rod-sphere mixtures. JOURNAL OF CHEMICAL PHYSICS, 120(21), 10307-10316. doi:10.1063/1.1718181DOI: 10.1063/1.1718181
The effect of spherical additives on a liquid crystal colloid (Conference Paper)
Antypov, D., & Cleaver, D. J. (2004). The effect of spherical additives on a liquid crystal colloid. In JOURNAL OF PHYSICS-CONDENSED MATTER Vol. 16 (pp. S1887-S1900). doi:10.1088/0953-8984/16/19/002DOI: 10.1088/0953-8984/16/19/002
2003
Orientational and phase-coexistence behaviour of hard rod-sphere mixtures (Journal article)
Antypov, D., & Cleaver, D. J. (2003). Orientational and phase-coexistence behaviour of hard rod-sphere mixtures. CHEMICAL PHYSICS LETTERS, 377(3-4), 311-316. doi:10.1016/S0009-2614(03)01157-6DOI: 10.1016/S0009-2614(03)01157-6
