High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials
- Creator: Baker, Sophie , Pagotto, Joshua , Duignan, Timothy T. , Page, Alister J.
- Resource Type: journal article
- Date: 2023
A quantum chemical investigation of Hofmeister effects in non-aqueous solvents
- Creator: Gregory, Kasimir Phennah
- Resource Type: thesis
- Date: 2022
A Quantum Chemical Molecular Dynamics Repository of Solvated Ions
- Creator: Gregory, Kasimir P. , Elliott, Gareth R. , Wanless, Erica J. , Webber, Grant B. , Page, Alister J.
- Resource Type: journal article
- Date: 2022
A study of the thermal, ionic conductivities and thermotransport of calcia and gadolinia doped zirconia using molecular dynamics simulations
- Creator: Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2022
An overview of thermotransport in fluorite-related ionic oxides
- Creator: Momenzadeh, Leila , Grieshammer, Steffen , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2022
Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics
- Creator: Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2022
Ion Solvation Repository (IonSolvR)
- Creator: Gregory, Kasimir , Elliott, Gareth , Wanless, Erica , Webber, Grant , Page, Alister
- Resource Type: repository
- Date: 2022
Mechanical properties and mechanisms of alkali-activated slag paste reinforced by graphene oxide-SiO2 composite
- Creator: Yang, Haibin , Hou, Dongshuai , Zheng, Dapeng , Tang, Luping , Tang, Waiching , Cui, Hongzhi
- Resource Type: journal article
- Date: 2022
Why Carbon Nanotubes Grow
- Creator: Ding, Li Ping , McLean, Ben , Xu, Ziwei , Kong, Xiao , Hedman, Daniel , Qiu, Lu , Page, Alister J. , Ding, Feng
- Resource Type: journal article
- Date: 2022
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
- Creator: Salahshoori, Iman , Seyfaee, Ahmad , Babapoor, Aziz , Neville, Frances , Moreno-Atanasio, Roberto
- Resource Type: journal article
- Date: 2021
Modelling and phenotypic screening of NAP-6 and 10-Cl-BBQ, AhR ligands displaying selective breast cancer cytotoxicity in vitro
- Creator: Baker, Jennifer R. , Pollard, Brett L. , Lin, Andrew J. S. , Gilbert, Jayne , Paula, Stefan , Zhu, Xiao , Sakoff, Jennette A. , McCluskey, Adam
- Resource Type: journal article
- Date: 2021
Simulation of the ionic conductivity, thermal conductivity and thermotransport of doped zirconia using molecular dynamics
- Creator: Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2021
Diffusion, thermotransport and thermodynamic properties of Ni-Zr melts: molecular dynamics study
- Creator: Kromik, Andreas
- Resource Type: thesis
- Date: 2020
Ionic and thermal conductivity of pure and doped ceria by molecular dynamics
- Creator: Grieshammer, Steffen , Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2020
New functional Lennard-Jones parameters for heterogeneous molecules
- Creator: Stevens, K. , Thamwattana, N. , Tran-Duc, T.
- Resource Type: journal article
- Date: 2020
Prediction of the lattice thermal conductivity of zircon and the cubic and monoclinic phases of zirconia by molecular dynamics simulation
- Creator: Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2020
Binding of chlorinated phenylacrylonitriles to the aryl hydrocarbon receptor: computational docking and molecular dynamics simulations
- Creator: Paula, Stefan , Baker, Jennifer R. , Zhu, Xiao , McCluskey, Adam
- Resource Type: book chapter
- Date: 2019
Boron nitride nanotube nucleation via network fusion during catalytic chemical vapor deposition
- Creator: McLean, Ben , Webber, Grant B. , Page, Alister J.
- Resource Type: journal article
- Date: 2019
Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys
- Creator: Belova, Irina V. , Ahmed, Tanvir , Sarder, Ujjal , Yi Wang, William , Kozubski, Rafal , Liu, Zi-Kui , Holland-Moritz, Dirk , Meyer, Andreas , Murch, Graeme E.
- Resource Type: journal article
- Date: 2019
Mass and thermal transport in liquid Cu-Ag alloys
- Creator: Sarder, Ujjal , Ahmed, Tanvir , Wang, William Yi , Kozubski, Rafal , Liu, Zi-Kui , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2019