Interdiffusion and thermotransport in Ni-Al liquid alloys

- Ahmed, Tanvir, Wang, William Yi, Kozubski, Rafal, Liu, Zi-Kui, Belova, Irina V., Murch, Graeme E.

Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni

- Levchenko, Elena V., Evteev, Alexander V., Momenzadeh, Leila, Belova, Irina V., Murch, Graeme E.

Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling

- Kromik, Andreas, Levchenko, Elena V., Massobrio, Carlo, Evteev, Alexander V.

Determination of the lattice thermal conductivity of the TiO2 polymorphs rutile and anatase by molecular dynamics simulation

- Momenzadeh, Leila, Moghtaderi, Behdad, Belova, Irina V., Murch, Graeme E.

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

- Belova, Irina V., Ahmed, Tanvir, Sarder, Ujjal, Yi Wang, William, Kozubski, Rafal, Liu, Zi-Kui, Holland-Moritz, Dirk, Meyer, Andreas, Murch, Graeme E.

Molecular dynamics study of carbon diffusion in austenite

- Evteev, A. V., Levchenko, E. V., Belova, I. V., Murch, G. E.

Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl

- Levchenko, Elena V., Evteev, Alexander V., Ahmed, Tanvir, Kromik, Andreas, Kozubski, Rafal, Belova, Irina V., Liu, Zi-Kui, Murch, Graeme E.

Molecular dynamics determination of the time-temperature-transformation diagram for crystallization of an undercooled liquid Ni₅₀Al₅₀ alloy

- Levchenko, Elena V., Evteev, Alexander V., Belova, Irina V., Murch, Graeme E.

Molecular dynamics simulation of surface segregation, diffusion and reaction phenomena in equiatomic Ni-Al systems

- Evteev, A. V., Levchenko, E. V., Belova, I. V., Murch, G. E.

Modelling of the formation of Pd-Ni alloy nanoparticles by interdiffusion

- Evteev, A. V., Levchenko, E. V., Belova, I. V., Murch, G. E.

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer-template interactions in imprinting of 1,2,3-trichlorobenzene

- Cleland, Dougal, Olsson, Gustaf D., Karlsson, Björn C. G., Nicholls, Ian A., McCluskey, Adam

Assessment of the density functional tight binding method for protic ionic liquids

- Addicoat, Matthew A., Stefanovic, Ryan, Webber, Grant B., Atkin, Rob, Page, Alister J.

Diffusion, thermotransport and thermodynamic properties of Ni-Zr melts: molecular dynamics study

- Kromik, Andreas

Molecular dynamics simulation of the alloying reaction in Al-coated Ni nanoparticle

- Levchenko, Elena V., Evteev, Alexander V., Riley, Daniel P., Belova, Irina V., Murch, Graeme E.

Composition dependence of diffusion and thermotransport in Ni-Al melts: a step towards molecular dynamics assisted databases

- Levchenko, Elena V., Ahmed, Tanvir, Evteev, Alexander V.

Determination of the elastic constants of oriented polycrystalline Ti3SiC2 via coherent inelastic neutron scattering and ab-initio Molecular Dynamics - Density Functional Theory calculations

- Kirstein, O., Gray, V., Stampfl, A. P. J., Kisi, E. H.

A Quantum Chemical Molecular Dynamics Repository of Solvated Ions

- Gregory, Kasimir P., Elliott, Gareth R., Wanless, Erica J., Webber, Grant B., Page, Alister J.

New functional Lennard-Jones parameters for heterogeneous molecules

- Stevens, K., Thamwattana, N., Tran-Duc, T.

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

- Page, A. J., Ding, F., Irle, S., Morokuma, K.

An overview of thermotransport in fluorite-related ionic oxides

- Momenzadeh, Leila, Grieshammer, Steffen, Belova, Irina V., Murch, Graeme E.