M. Rayson

发表

Preparation of graded silicalite-1 substrates for all-zeolite membranes with excellent CO2/H2 separation performance

L. Bergström, F. Akhtar, E. Sjöberg, 2015 .

Mass transport in porous media from first principles: An experimental and theoretical study

S. Öberg, D. Korelskiy, M. Rayson, 2012 .

Elastic and optical properties of Cu2ZnSn(SexS1 − x)4 alloys: density functional calculations

J. Coutinho, M. Rayson, P. Briddon, 2012 .

Impact of tensile strain on the oxygen vacancy migration in SrTiO3: Density functional theory calculations

A. O'Neill, M. Rayson, P. Briddon, 2013 .

Density functional theory study on magnetically detecting positively charged nitrogen-vacancy center in diamond

M. Rayson, P. Briddon, J. Goss, 2019, Physical Review B.

Electronic structure modification of Si nanocrystals with F(4)-TCNQ

E. L. Silva, J. Coutinho, A. Carvalho, 2011, 1308.0444.

Electronic and structural properties of diamond (001) surfaces terminated by selected transition metals

M. Rayson, P. Briddon, J. Goss, 2012 .

Tin-vacancy complex in germanium

V. V. Litvinov, V. Markevich, B. Hamilton, 2011 .

Assignment of 13C hyperfine interactions in the P1-center in diamond

R. Jones, M. Rayson, P. Briddon, 2016 .

Mechanical properties of nanosheets and nanotubes investigated using a new geometry independent volume definition

M. Rayson, P. Briddon, V. Ivanovskaya, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Density functional investigation of boron incorporation in silicon-vacancy complexes

M. Rayson, P. Briddon, J. Goss, 2020 .

Carbon impurities in SrTiO3 from first principles

M. Rayson, P. Briddon, J. Goss, 2015 .

Buckling of reconstruction elements of the edges of triple steps on vicinal Si(111) surfaces

M. Rayson, P. Briddon, J. Coutinho, 2015 .

Density functional simulation of carbon at the titanium site in perovskite barium titanate

M. Rayson, P. Briddon, J. Goss, 2015 .

Unexpected change in the electron affinity of diamond caused by the ultra-thin transition metal oxide films

R. Jones, M. Rayson, P. Briddon, 2014 .

Static and dynamic buckling of reconstructions at triple steps on Si(111) surfaces

M. Rayson, P. Briddon, J. Coutinho, 2014 .

Identification of the structure of the 3107 cm−1 H-related defect in diamond

R. Jones, M. Rayson, P. Briddon, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

First Principles Study of the Self-Interstitial Defect in Diamond

R. Jones, M. Rayson, P. Briddon, 2001 .

Atomistic modeling of the polarization of nitrogen centers in diamond due to growth surface orientation

M. Rayson, P. Briddon, J. Goss, 2013 .

Investigation into Efficiency-Limiting Defects in mc-Si Solar Cells

N. Cowern, M. Rayson, P. Briddon, 2015 .

Calculated electron affinity and stability of halogen-terminated diamond

M. Rayson, P. Briddon, J. Goss, 2011 .

Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60

M. Rayson, P. Briddon, C. Ewels, 2018, Royal Society Open Science.

First principles method for the calculation of zero-field splitting tensors in periodic systems

M. Rayson, P. Briddon, 2008 .

Electronic and optical properties of chlorinated silicon nanoparticles.

A. Carvalho, M. Rayson, P. Briddon, 2013, Journal of nanoscience and nanotechnology.

Hyperfine interaction of H-divacancy in diamond

M. Rayson, P. Briddon, J. Goss, 2020 .

Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60.

M. Rayson, P. Briddon, C. Ewels, 2016, Physical chemistry chemical physics : PCCP.

Predicting experimentally stable allotropes: Instability of penta-graphene

H. Kroto, M. Heggie, M. Rayson, 2015, Proceedings of the National Academy of Sciences.

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

M. Heggie, M. Rayson, P. Briddon, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Structure and electron affinity of (1 12¯0)–X 4H–SiC surface

M. Rayson, P. Briddon, J. Goss, 2020 .

Daubechies wavelets as a basis set for density functional pseudopotential calculations.

Reinhold Schneider, Stefan Goedecker, Thierry Deutsch, 2008, The Journal of chemical physics.

Vacancy diffusion and coalescence in graphene directed by defect strain fields.

M. Heggie, M. Rayson, P. Briddon, 2014, Nanoscale.

Mechanical properties of nanosheets and nanotubes using a new geometry independent volume definition

M. Rayson, P. Briddon, V. Ivanovskaya, 2012 .

Band Gap Engineering via Edge-Functionalization of Graphene Nanoribbons

S. Roche, A. Lopez-Bezanilla, P. Pochet, 2013 .

Spin density distributions on graphene clusters and ribbons with carbene-like active sites.

M. Rayson, P. Briddon, A. Oyarzún, 2018, Physical chemistry chemical physics : PCCP.

Extended interplanar linking in graphite formed from vacancy aggregates.

M. Heggie, M. Rayson, P. Briddon, 2013, Physical review letters.

Nitrogen segregation in nanocarbons.

C. Bittencourt, P. Pochet, M. Rayson, 2014, Faraday discussions.

Clustering/anticlustering effects on the GeSi Raman spectra at moderate (Ge,Si) contents: Percolation scheme vs. ab initio calculations

O. Pagès, V. Torres, M. Rayson, 2017 .

Vacancy-impurity complexes and limitations for implantation doping of diamond

M. Rayson, P. Briddon, J. Goss, 2005 .

Density functional calculations of carbon substituting for Zr in barium zirconate

M. Rayson, P. Briddon, J. Goss, 2017 .

Doubly charged silicon vacancy center, Si-N complexes, and photochromism in N and Si codoped diamond

I. Friel, M. Rayson, P. Briddon, 2020 .

Electron-affinity and surface-stability of aluminium-oxide terminated diamond surfaces

M. Rayson, P. Briddon, J. Goss, 2019, Diamond and Related Materials.

Self-interstitial aggregation in diamond

S. Öberg, R. Jones, M. Rayson, 2001 .

Metastable Frenkel pairs and the W11--W14 electron paramagnetic resonance centers in diamond

M. Rayson, P. Briddon, J. Goss, 2007 .

On the validity of empirical potentials for simulating radiation damage in graphite: a benchmark

M. Heggie, M. Rayson, P. Briddon, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Impact of grain boundary structures on trapping iron

N. Cowern, M. Rayson, P. Briddon, 2017 .

Voids in silicon as a sink for interstitial iron: a density functional study

N. Cowern, M. Rayson, P. Briddon, 2017 .

Structural and electronic properties of GaN nanowires with embedded InxGa1−xN nanodisks

M. Eickhoff, P. Komninou, T. Karakostas, 2015 .

Hydrogen storage in the manganese containing metal–organic framework MOF-73

M. Heggie, S. Öberg, M. Rayson, 2013 .

P‐doping of Si nanoparticles: The effect of oxidation

S. Öberg, A. Carvalho, M. Rayson, 2012, 1207.0770.

The Trivacancy and Trivacancy-Oxygen Family of Defects in Silicon

V. Markevich, B. Hamilton, A. Peaker, 2013 .

Light induced degradation in B doped Cz‐Si solar cells

A. Carvalho, M. Rayson, P. Briddon, 2012 .

Electronic and dynamical properties of the silicon trivacancy

V. Markevich, B. Hamilton, A. Peaker, 2012 .

Reconfigurations and diffusion of trivacancy in silicon

V. Markevich, B. Hamilton, A. Peaker, 2012 .

Rapid iterative method for electronic-structure eigenproblems using localised basis functions

Patrick R. Briddon, Mark J. Rayson, M. Rayson, 2008, Comput. Phys. Commun..

Boron doped Si nanoparticles: the effect of oxidation

S. Öberg, A. Carvalho, M. Rayson, 2013 .

Resonant electronic coupling enabled by small molecules in nanocrystal solids.

M. Stutzmann, M. Brandt, H. Wiggers, 2014, Nano letters.

Oxygen vacancy migration in compressively strained SrTiO3

A. O'Neill, M. Rayson, P. Briddon, 2013 .

Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis

M. J. Rayson, M. Rayson, 2010, Comput. Phys. Commun..

Erratum: Vacancy-impurity complexes and limitations for implantation doping of diamond (Physical Review B - Condensed Matter and Materials Physics (2005) 72 (035214))

R. Jones, M. Rayson, P. Briddon, 2006 .

Hyperfine interactions at nitrogen interstitial defects in diamond

F. E. Shrif, M. Rayson, P. Briddon, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

First-principles study of hydrogen and fluorine intercalation into graphene-SiC(0001) interface

S. Öberg, R. Jones, M. Rayson, 2012 .

Effect of the adsorption of ethylene carbonate on Si surfaces on the Li insertion behavior

S. Manzhos, A. Carvalho, M. Rayson, 2013 .

A computational study of nanodiamond surface radicals and nitrogen-vacancy charge fluctuations

M. Rayson, P. Briddon, J. Goss, 2020 .

Radiation-Induced Defect Reactions in Tin-Doped Ge Crystals

V. V. Litvinov, S. B. Lastovskii, V. Markevich, 2011 .

Hydrogen passivation of titanium impurities in silicon: Effect of doping conditions

V. Torres, M. Rayson, P. Briddon, 2014 .

Importance of quantum tunneling in vacancy-hydrogen complexes in diamond.

A. Stoneham, M. Shaw, A. Harker, 2005, Physical Review Letters.

Lagrange-Lobatto interpolating polynomials in the discrete variable representation.

M. Rayson, 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

Accurate Kohn–Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling

Patrick R. Briddon, Mark Rayson, M. Rayson, 2011 .

First principles calculation of zero-field splitting tensors

M. Rayson, P. Briddon, J. Goss, 2003 .

Highly efficient method for Kohn-Sham density functional calculations of 500–10 000 atom systems

Patrick R. Briddon, Mark Rayson, M. Rayson, 2009 .

First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO2/4H–SiC Interface

M. Rayson, P. Briddon, J. Goss, 2019, physica status solidi (a).

Theory of Carbon-Vacancy Diffusion at the SiO2/4H-SiC Interface

M. Rayson, P. Briddon, J. Goss, 2019, Materials Science Forum.

Mechanical properties of nanosheets and nanotubes investigated using a new geometry independent volume definition

M. Rayson, P. Briddon, V. Ivanovskaya, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Structure and electron affinity of silicon and germanium terminated (0 0 1)-(2 × 1) diamond surface

M. Rayson, P. Briddon, J. Goss, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Effect of different surface coverages of transition metals on the electronic and structural properties of diamond

M. Rayson, P. Briddon, J. Goss, 2012 .

Low-energy termination of graphene edges via the formation of narrow nanotubes.

M. Heggie, M. Rayson, P. Briddon, 2011, Physical review letters.

Effect of oxidation on the doping of silicon nanocrystals with group III and group v elements

A. Carvalho, M. Rayson, P. Briddon, 2012 .

Interlayer vacancy diffusion and coalescence in graphite

M. Rayson, P. Briddon, T. Trevethan, 2014 .