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
Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells
- Creator: 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
- Resource Type: journal article
- Date: 2018
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
Assessment of the density functional tight binding method for protic ionic liquids
- Creator: Addicoat, Matthew A. , Stefanovic, Ryan , Webber, Grant B. , Atkin, Rob , Page, Alister J.
- Resource Type: journal article
- Date: 2014
Atomic mechanism of carbon diffusion in cementite
- Creator: Evteev, A. V. , Levchenko, E. V. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2008
Atomistic modeling of diffusion in the TiAl compound
- Creator: Mishin, Y. , Belova, Irina Veniaminovna , Murch, Graeme Elliot
- Resource Type: conference paper
- Date: 2005
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
Binding sites for SiH₂/Si(0 0 1): a combined ab initio, tight-binding, and classical investigation
- Creator: Cereda, S. , Montalenti, F. , Cogoni, M. , Branduardi, D. , Radny, M. W. , Smith, P. V. , Miglio, Leo
- Resource Type: journal article
- Date: 2006
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
Carbon diffusion in cementite: a molecular dynamics study
- Creator: Levchenko, E. V. , Evteev, A. V. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2009
Cluster model of the structural organization of amorphous iron
- Creator: Levchenko, E. V. , Evteev, A. V. , Vakhmin, S. Yu , Kosilov, A. T. , Pryadil'Shchikov, A. Yu
- Resource Type: journal article
- Date: 2010
Composition dependence of diffusion and thermotransport in Ni-Al melts: a step towards molecular dynamics assisted databases
- Creator: Levchenko, Elena V. , Ahmed, Tanvir , Evteev, Alexander V.
- Resource Type: journal article
- Date: 2017
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
Decomposition model for phonon thermal conductivity of a monatomic lattice
- Creator: Evteev, Alexander V. , Momenzadeh, Leila , Levchenko, Elena V. , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2014
Determination of the elastic constants of oriented polycrystalline Ti3SiC2 via coherent inelastic neutron scattering and ab-initio Molecular Dynamics - Density Functional Theory calculations
- Creator: Kirstein, O. , Gray, V. , Stampfl, A. P. J. , Kisi, E. H.
- Resource Type: journal article
- Date: 2018
Determination of the lattice thermal conductivity of the TiO2 polymorphs rutile and anatase by molecular dynamics simulation
- Creator: Momenzadeh, Leila , Moghtaderi, Behdad , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2018
Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling
- Creator: Kromik, Andreas , Levchenko, Elena V. , Massobrio, Carlo , Evteev, Alexander V.
- Resource Type: journal article
- Date: 2018