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

- Gregory, Kasimir Phennah

An overview of thermotransport in fluorite-related ionic oxides

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

Ion Solvation Repository (IonSolvR)

- Gregory, Kasimir, Elliott, Gareth, Wanless, Erica, Webber, Grant, Page, Alister

Evaluation of the effect of silica nanoparticles, temperature and pressure on the performance of PSF/PEG/SiO₂ mixed matrix membranes: a molecular dynamics simulation (MD) and design of experiments (DOE) study

- Salahshoori, Iman, Seyfaee, Ahmad, Babapoor, Aziz, Neville, Frances, Moreno-Atanasio, Roberto

Modelling and phenotypic screening of NAP-6 and 10-Cl-BBQ, AhR ligands displaying selective breast cancer cytotoxicity in vitro

- Baker, Jennifer R., Pollard, Brett L., Lin, Andrew J. S., Gilbert, Jayne, Paula, Stefan, Zhu, Xiao, Sakoff, Jennette A., McCluskey, Adam

Simulation of the ionic conductivity, thermal conductivity and thermotransport of doped zirconia using molecular dynamics

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

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

- Kromik, Andreas

Ionic and thermal conductivity of pure and doped ceria by molecular dynamics

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

New functional Lennard-Jones parameters for heterogeneous molecules

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

Prediction of the lattice thermal conductivity of zircon and the cubic and monoclinic phases of zirconia by molecular dynamics simulation

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

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

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

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

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

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.

Mass and thermal transport in liquid Cu-Ag alloys

- Sarder, Ujjal, Ahmed, Tanvir, Wang, William Yi, Kozubski, Rafal, Liu, Zi-Kui, 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

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.

Interdiffusion and thermotransport in Ni-Al liquid alloys

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

The thermal conductivity decomposition of calcite calculated by molecular dynamics simulation

- Momenzadeh, Leila, Moghtaderi, Behdad, Buzzi, Olivier, Liu, Xianfeng, Sloan, Scott W., Murch, Graeme E.