A quantum chemical investigation of Hofmeister effects in non-aqueous solvents

- Gregory, Kasimir Phennah

A Quantum Chemical Molecular Dynamics Repository of Solvated Ions

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

A study of the thermal, ionic conductivities and thermotransport of calcia and gadolinia doped zirconia using molecular dynamics simulations

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

Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells

- Pham, Hong Duc, Hu, Hongwei, Wong, Fu-Lung, Lee, Chun-Sing, Chen, Wen-Cheng, Feron, Krishna, Manzhos, Sergei, Wang, Hongxia, Motta, Nunzio, Lam, Yeng Ming, Sonar, Prashant

An overview of thermotransport in fluorite-related ionic oxides

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

Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics

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

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.

Atomic mechanism of carbon diffusion in cementite

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

Atomistic modeling of diffusion in the TiAl compound

- Mishin, Y., Belova, Irina Veniaminovna, Murch, Graeme Elliot

Binding of chlorinated phenylacrylonitriles to the aryl hydrocarbon receptor: computational docking and molecular dynamics simulations

- Paula, Stefan, Baker, Jennifer R., Zhu, Xiao, McCluskey, Adam

Binding sites for SiH₂/Si(0 0 1): a combined ab initio, tight-binding, and classical investigation

- Cereda, S., Montalenti, F., Cogoni, M., Branduardi, D., Radny, M. W., Smith, P. V., Miglio, Leo

Boron nitride nanotube nucleation via network fusion during catalytic chemical vapor deposition

- McLean, Ben, Webber, Grant B., Page, Alister J.

Carbon diffusion in cementite: a molecular dynamics study

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

Cluster model of the structural organization of amorphous iron

- Levchenko, E. V., Evteev, A. V., Vakhmin, S. Yu, Kosilov, A. T., Pryadil'Shchikov, A. Yu

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.

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.

Decomposition model for phonon thermal conductivity of a monatomic lattice

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

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.

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.

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

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