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
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
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
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
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
The synthesis, stability and shrinkage of hollow nanoparticles: an overview
- Creator: Belova, Irina V. , Evteev, Alexander V. , Levchenko, Elena V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2009
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
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
Investigation of the photochemistry of the poly{p-phenylenevinylene} precursor system: Implications for nanolithography
- Creator: Cotton, D. V. , Fell, C. J. , Belcher, W. J. , Dastoor, P. C.
- Resource Type: journal article
- Date: 2007
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
Structure change of the Cu₆₄Zr₃₆ metallic glass in the conditions of uniaxial deformation
- Creator: Dunaev, D. G. , Kosilov, A. T. , Evteev, A. V. , Levchenko, E. V.
- Resource Type: journal article
- Date: 2013
Molecular dynamics study of carbon diffusion in austenite
- Creator: Evteev, A. V. , Levchenko, E. V. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2006
Molecular dynamics simulation of surface segregation, diffusion and reaction phenomena in equiatomic Ni-Al systems
- Creator: Evteev, A. V. , Levchenko, E. V. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2012
Modelling of the formation of Pd-Ni alloy nanoparticles by interdiffusion
- Creator: Evteev, A. V. , Levchenko, E. V. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2008
Theoretical analysis and atomistic modelling of diffusion and stability of pure element hollow nanospheres and nanotubes
- Creator: Evteev, A. V. , Levchenko, E. V. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2008
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
Relaxed atomic structure of the interphase boundary in a 'hemispherical nanoparticle-crystal' heterogeneous system
- Creator: Evteev, A. V. , Levlev, V. M. , Kosilov, A.T. , Prizhimov, A. S.
- Resource Type: journal article
- Date: 2007
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
Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: a molecular dynamics study
- Creator: Evteev, Alexander V. , Levchenko, Elena V. , Riley, Daniel P. , Belova, Irina V. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2009
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