IT
Ilian T. Todorov
cond-mat.mtrl-scicond-mat.softcs.SEMolecular Dynamics Simulationphysics.chem-phSoftwarecond-mat.dis-nncond-mat.stat-mechcs.AImolecular dynamics
On Valency
published · living versionsW_vs39d56t·v1 · currentpublished
Construction of highly coarse-grained molecular models for aqueous electrolytes
with Michael A. Seaton, Benjamin T. Speake, Tristan Rimmer
1 version
W_kb68qpzw·v1published
Preprints & journals
37 papers in the corpus · 2004–2026Highly coarse-grained polarisable water models for mesoscopic simulations.42349487 · Seaton, Michael A, Speake, Benjamin T, Todorov, Ilian T2026 · 0 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2026;38(27)
Thermal Conductivity and Thermal Diffusivity of Molten Salts: Insights from Molecular Dynamics Simulations and Fundamental Bounds.39967407 · Cockrell, C, Withington, M, Devereux, H L et al.2025 · 12 citationsThe journal of physical chemistry. B. 2025;129(8):2271-2279
Thermodynamics and transport in molten chloride salts and their mixtures.39711488 · Cockrell, C, Withington, M, Devereux, H L et al.2025 · 14 citationsPhysical chemistry chemical physics : PCCP. 2025;27(3):1604-1615
Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges.39239995 · Stier, Simon P, Kreisbeck, Christoph, Ihssen, Holger et al.2024 · 80 citationsAdvanced materials (Deerfield Beach, Fla.). 2024;36(45):e2407791
Viscosity bounds in liquids with different structure and bonding types2401.03212v1 · M. Withington, H. L. Devereux, C. Cockrell et al.2024 · 4 citationsPhys. Rev. B 109, 094205,19 March 2024
Fast dynamics and high effective dimensionality of liquid fluidity.37730726 · Cockrell, C, Dicks, O, Todorov, I T et al.2023 · 4 citationsScientific reports. 2023;13(1):15664
Interactive molecular dynamics in virtual reality for modelling materials and catalysts.37660615 · Crossley-Lewis, Joe, Dunn, Josh, Buda, Corneliu et al.2023 · 19 citationsJournal of molecular graphics & modelling. 2023;125:108606
Data on the intermolecular interactions of 1,1,1,2-tetrafluoroethane liquids from molecular dynamics simulations.37645445 · Yong, Chin W, Barron, Vivian Walter, Slowey, Alex et al.2024 · 1 citationData in brief. 2023;50:109485
Phase behaviour of coarse-grained fluids.37470164 · Sokhan, V P, Seaton, M A, Todorov, I T2023 · 4 citationsSoft matter. 2023;19(30):5824-5834
Combining quasielastic neutron scattering and molecular dynamics to study methane motions in ZSM-5.36379785 · Hawkins, Alexander P, Zachariou, Andrea, Silverwood, Ian P et al.2022 · 7 citationsThe Journal of chemical physics. 2022;157(18):184702
Cellulose Iβ microfibril interaction with pristine graphene in water: Effects of amphiphilicity by molecular simulation.36182825 · Kong, Linghan, Alqus, Rasha, Yong, Chin W et al.2022 · 14 citationsJournal of molecular graphics & modelling. 2023;118:108336
Evolving requirements for materials modelling software and underlying method developments: an inventory and future outlook.37645326 · Todorov, Ilian2023 · 0 citationsOpen research Europe. 2022;2:86
The structural pathway from its solvated molecular state to the solution crystallisation of the α- and β-polymorphic forms of para amino benzoic acid.35389403 · Rosbottom, Ian, Turner, Thomas D, Ma, Cai Y et al.2022 · 11 citationsFaraday discussions. 2022;235(0):467-489
Triglycine (GGG) Adopts a Polyproline II (pPII) Conformation in Its Hydrated Crystal Form: Revealing the Role of Water in Peptide Crystallization.34436909 · Guo, Mingxia, Rosbottom, Ian, Zhou, Lina et al.2024 · 17 citationsThe journal of physical chemistry letters. 2021;12(34):8416-8422
Radiation damage effects on helium diffusion in zircon2104.12599v1 · Aaron Diver, Oliver Dicks, Alin Elena et al.2021 · 4 citationsarXiv
Research Software Sustainability and Citation2103.06681v1 · Stephan Druskat, Daniel S. Katz, Ilian T. Todorov2021 · 0 citationsarXiv
Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble.32820921 · Scivetti, Ivan, Sen, Kakali, Elena, Alin M et al.2020 · 6 citationsThe journal of physical chemistry. A. 2020;124(37):7585-7597
Radiation damage effects in amorphous zirconolite2008.01042v1 · Aaron Diver, Oliver Dicks, Alin Elena et al.2020 · 9 citationsarXiv
Evolution of amorphous structure under irradiation: zircon case study.32579131 · Diver, A, Dicks, O, Elena, A M et al.2024 · 10 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2020;32(41)
Semantic interoperability based on the European Materials and Modelling Ontology and its ontological paradigm: Mereosemiotics2003.11370v4 · Martin Thomas Horsch, Silvia Chiacchiera, Bjorn Schembera et al.2020 · 12 citationsarXiv
Ontologies for the Virtual Materials Marketplace1912.01519v2 · Martin Thomas Horsch, Silvia Chiacchiera, Michael A. Seaton et al.2019 · 30 citationsarXiv
Semantic interoperability and characterization of data provenance in computational molecular engineering1908.02335v2 · M. T. Horsch, C. Niethammer, G. Boccardo et al.2019 · 41 citationsarXiv
Software Citation Implementation Challenges1905.08674v1 · Daniel S. Katz, Daina Bouquin, Neil P. Chue Hong et al.2019 · 13 citationsarXiv
DL_ANALYSER Notation for Atomic Interactions (DANAI): A Natural Annotation System for Molecular Interactions, Using Ethanoic Acid Liquid as a Test Case.29295538 · Yong, Chin W, Todorov, Ilian T2018 · 16 citationsMolecules (Basel, Switzerland). 2017;23(1)
Four simple recommendations to encourage best practices in research software.28751965 · Jiménez, Rafael C, Kuzak, Mateusz, Alhamdoosh, Monther et al.2020 · 140 citationsF1000Research. 2017;6
Advanced Potential Energy Surfaces for Molecular Simulation.27513316 · Albaugh, Alex, Boateng, Henry A, Bradshaw, Richard T et al.2018 · 85 citationsThe journal of physical chemistry. B. 2016;120(37):9811-32
Report on the Third Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE3)1602.02296v1 · Daniel S. Katz, Sou-Cheng T. Choi, Kyle E. Niemeyer et al.2016 · 29 citationsarXivon Valency
Electronic effects in high-energy radiation damage in tungsten.25765084 · Zarkadoula, E, Duffy, D M, Nordlund, K et al.2015 · 55 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2015;27(13):135401
Solid-state diffusion in amorphous zirconolite1502.07912v1 · C. Yang, E. Zarkadoula, M. T. Dove et al.2015 · 3 citationsJ. Appl. Phys. 116, 184901 (2014)
Arbitrary order permanent Cartesian multipolar electrostatic interactions.25612699 · Boateng, H A, Todorov, I T2015 · 24 citationsThe Journal of chemical physics. 2015;142(3):034117
Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization.25380292 · Archer, Adam, Foxhall, Henry R, Allan, Neil L et al.2015 · 11 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2014;26(48):485011
Electronic effects in high-energy radiation damage in iron.24503969 · Zarkadoula, E, Daraszewicz, S L, Duffy, D M et al.2014 · 67 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2014;26(8):085401
High-energy radiation damage in zirconia: modeling results1307.3380v4 · Eva Zarkadoula, Ram Devanathan, William J. Weber et al.2013 · 32 citationsarXiv
The nature of high-energy radiation damage in iron.23449460 · Zarkadoula, E, Daraszewicz, S L, Duffy, D M et al.2013 · 104 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2013;25(12):125402
eScience for molecular-scale simulations and the eMinerals project.19087935 · Salje, E K H, Artacho, E, Austen, K F et al.2009 · 8 citationsPhilosophical transactions. Series A, Mathematical, physical, and engineering sciences. 2009;367(1890):967-85
Monte Carlo simulation of segregation in ceramic thin films.16294237 · Purton, John A, Lavrentiev, Mikhail Yu, Allan, Neil L et al.2006 · 11 citationsPhysical chemistry chemical physics : PCCP. 2005;7(20):3601-4
DL_POLY_3: the CCP5 national UK code for molecular-dynamics simulations.15306418 · Todorov, I T, Smith, W2004 · 106 citationsPhilosophical transactions. Series A, Mathematical, physical, and engineering sciences. 2004;362(1822):1835-52
Career total: at least 134 works. 37 are in this corpus.
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