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
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
Interdiffusion and thermotransport in Ni-Al liquid alloys
- Creator: Ahmed, Tanvir , Wang, William Yi , Kozubski, Rafal , Liu, Zi-Kui , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2018
The thermal conductivity decomposition of calcite calculated by molecular dynamics simulation
- Creator: Momenzadeh, Leila , Moghtaderi, Behdad , Buzzi, Olivier , Liu, Xianfeng , Sloan, Scott W. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2018
The Thermal Conductivity of Magnesite, Dolomite and Calcite as Determined by Molecular Dynamics Simulation
- Creator: Momenzadeh, Leila , Moghtaderi, Behdad , Liu, Xianfeng , Sloan, Scott W. , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2018
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
Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl
- Creator: Levchenko, Elena V. , Evteev, Alexander V. , Ahmed, Tanvir , Kromik, Andreas , Kozubski, Rafal , Belova, Irina V. , Liu, Zi-Kui , Murch, Graeme E.
- Resource Type: journal article
- Date: 2016
Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al
- Creator: Evteev, Alexander V. , Levchenko, Elena V. , Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2016
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review
- Creator: Page, A. J. , Ding, F. , Irle, S. , Morokuma, K.
- Resource Type: journal article
- Date: 2015
Molecular dynamics study of phonon-mediated thermal transport in a Ni₅₀Al₅₀ melt: case analysis of the influence of the process on the kinetics of solidification
- Creator: Evteev, Alexander V. , Levchenko, Elena V. , Momenzadeh, Leila , Sohn, Yongho , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2015
Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni
- Creator: Levchenko, Elena V. , Evteev, Alexander V. , Momenzadeh, Leila , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2015
Two-fluid nature of phonon heat conduction in a monatomic lattice
- Creator: Evteev, Alexander V. , Levchenko, Elena V. , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2015
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
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
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
- Creator: Cleland, Dougal , Olsson, Gustaf D. , Karlsson, Björn C. G. , Nicholls, Ian A. , McCluskey, Adam
- Resource Type: journal article
- Date: 2014
Thermotransport in binary system: case study on Ni50Al50 melt
- Creator: Evteev, Alexander V. , Levchenko, Elena V. , Belova, Irina V. , Kozubski, Rafal , Liu, Zi-Kui , Murch, Graeme E.
- Resource Type: journal article
- Date: 2014
Vibrational contribution to thermal transport in liquid cooper: equilibrium molecular dynamics study
- Creator: Evteev, Alexander V. , Momenzadeh, Leila , Levchenko, Elena V. , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2014
Molecular dynamics prediction of phonon-mediated thermal conductivity of f.c.c. Cu
- Creator: Evteev, Alexander V. , Momenzadeh, Leila , Levchenko, Elena V. , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2013