DL_ANALYSER Notation for Atomic Interactions (DANAI): A Natural Annotation System for Molecular Interactions, Using Ethanoic Acid Liquid as a Test Case von Yong, Chin W, Todorov, Ilian T

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DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism von Todorov, Ilian T., Smith, William, Trachenko, Kostya, Dove, Martin T.

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Data on the intermolecular interactions of 1,1,1,2-tetrafluoroethane liquids from molecular dynamics simulations von Yong, Chin W, Barron, Vivian Walter, Slowey, Alex, Todorov, Ilian T, Roberts, Kevin J, Hammond, Robert B

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Triglycine (GGG) Adopts a Polyproline II (pPII) Conformation in Its Hydrated Crystal Form: Revealing the Role of Water in Peptide Crystallization von Guo, Mingxia, Rosbottom, Ian, Zhou, Lina, Yong, Chin W, Zhou, Ling, Yin, Qiuxiang, Todorov, Ilian T, Errington, Ethan, Heng, Jerry Y. Y

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Advanced Potential Energy Surfaces for Molecular Simulation von Albaugh, Alex, Boateng, Henry A, Bradshaw, Richard T, Demerdash, Omar N, Dziedzic, Jacek, Mao, Yuezhi, Margul, Daniel T, Swails, Jason, Zeng, Qiao, Case, David A, Eastman, Peter, Wang, Lee-Ping, Essex, Jonathan W, Head-Gordon, Martin, Pande, Vijay S, Ponder, Jay W, Shao, Yihan, Skylaris, Chris-Kriton, Todorov, Ilian T, Tuckerman, Mark E, Head-Gordon, Teresa

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The structural pathway from its solvated molecular state to the solution crystallisation of the α- and β-polymorphic forms of para amino benzoic acid von Rosbottom, Ian, Turner, Thomas D., Ma, Cai Y., Hammond, Robert B., Roberts, Kevin J., Yong, Chin W., Todorov, Ilian T.

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Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering von Horsch, Martin Thomas, Niethammer, Christoph, Boccardo, Gianluca, Carbone, Paola, Chiacchiera, Silvia, Chiricotto, Mara, Elliott, Joshua D, Lobaskin, Vladimir, Neumann, Philipp, Schiffels, Peter, Seaton, Michael A, Todorov, Ilian T, Vrabec, Jadran, Cavalcanti, Welchy Leite

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Interactive molecular dynamics in virtual reality for modelling materials and catalysts von Crossley-Lewis, Joe, Dunn, Josh, Buda, Corneliu, Sunley, Glenn J., Elena, Alin M., Todorov, Ilian T., Yong, Chin W., Glowacki, David R., Mulholland, Adrian J., Allan, Neil L.

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The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study von Walker, Andrew M, Sullivan, Lucy A, Trachenko, Kostya, Bruin, Richard P, White, Toby O H, Dove, Martin T, Tyer, Richard P, Todorov, Ilian T, Wells, Stephen A

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Atomistic simulations of resistance to amorphization by radiation damage von Trachenko, Kostya, Dove, Martin T., Artacho, Emilio, Todorov, Ilian T., Smith, W.

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Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations von BAGUER, Neyda, GEORGIEVA, Violeta, CALDERIN, Lazaro, TODOROV, Ilian T, VAN GILS, Sake, BOGAERTS, Annemie

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Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization von Archer, Adam, Foxhall, Henry R, Allan, Neil L, Gunn, David S D, Harding, John H, Todorov, Ilian T, Travis, Karl P, Purton, John A

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Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks von Gao, Min, Misquitta, Alston J, Yang, Chenxing, Todorov, Ilian T, Mutter, Andreas, Dove, Martin T

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Novel potentials for modelling defect formation and oxygen vacancy migration in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores von Gunn, David S. D, Allan, Neil L, Foxhall, Henry, Harding, John H, Purton, John A, Smith, W, Stein, Michael J, Todorov, Ilian T, Travis, Karl P

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Simulation of radiation damage in gadolinium pyrochlores von Todorov, Ilian T, Purton, John A, Allan, Neil L, Dove, Martin T

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Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores von TODOROV, Ilian T, ALLAN, Neil L, PURTON, J. A, DOVE, Martin T, SMITH, William

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Monte Carlo simulation of segregation in ceramic thin films von PURTON, John A, LAVRENTIEV, Mikhail Yu, ALLAN, Neil L, TODOROV, Ilian T

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Comparison between the intermolecular interactions in the liquid and solid forms of propellant 1,1,1,2 – Tetrafluoroethane von Barron, Vivian Walter, Yong, Chin W., Slowey, Alex, Todorov, Ilian T., Roberts, Kevin J., Hammond, Robert B.

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Evolution of amorphous structure under irradiation: zircon case study von Diver, A, Dicks, O, Elena, A M, Todorov, I T, Trachenko, K

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The structural pathway from its solvated molecular state to the solution crystallisation of the α- and β-polymorphic forms of amino benzoic acid von Rosbottom, Ian, Turner, Thomas D, Ma, Cai Y, Hammond, Robert B, Roberts, Kevin J, Yong, Chin W, Todorov, Ilian T

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