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Density functional theory in the solid state

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2014-03, Vol.372 (2011), p.20130270-20130270

2014

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Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Computer physics communications, 2000-04, Vol.126 (3), p.310-329

Refson, Keith

2000

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Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II)

Geochimica et cosmochimica acta, 2015-09, Vol.164 (C), p.191-204

2015

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On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite

Geochimica et cosmochimica acta, 2009-07, Vol.73 (14), p.4142-4150

2009

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Mechanisms of nickel sorption by a bacteriogenic birnessite

Geochimica et cosmochimica acta, 2010-06, Vol.74 (11), p.3076-3089

2010

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Which phonons contribute most to negative thermal expansion in ScF3?

APL materials, 2023-04, Vol.11 (4), p.041130-041130-14

2023

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Defect-induced photoconductivity in layered manganese oxides: a density functional theory study

Physical review letters, 2008-04, Vol.100 (14), p.146601-146601, Article 146601

2008

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Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study

Journal of physics. Condensed matter, 2009-12, Vol.21 (48), p.485404-485404 (12)

2009

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New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

Materials, 2022-11, Vol.15 (21), p.7678

2022

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Lattice dynamics and elasticity of SrCO3

Journal of applied crystallography, 2016-12, Vol.49 (6), p.1982-1990

2016

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Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration

The Journal of chemical physics, 2014-04, Vol.140 (16), p.164504-164504

2014

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Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H5], BaH2Mg5[Co(−I)H4]2, and RbH2Mg5[Co(−I)H4 Ni(0)H4] via Easily Polarizable Hydride Ligands

Inorganic chemistry, 2016-04, Vol.55 (7), p.3576-3582

2016

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Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment

Journal of applied crystallography, 2015-08, Vol.48 (4), p.1122-1129

2015

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Dimer-mediated cation diffusion in the stoichiometric ionic conductor Li3N

Physical chemistry chemical physics : PCCP, 2016-02, Vol.18 (7), p.5605-5613

2016

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Local Atomic Order and Infrared Spectra of Biogenic Calcite

Angewandte Chemie (International ed.), 2007-01, Vol.46 (1-2), p.291-294

2007

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Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2 O5

Journal of alloys and compounds, 2017-03, Vol.699, p.16-24

2017

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Variational density-functional perturbation theory for dielectrics and lattice dynamics

Physical review. B, Condensed matter and materials physics, 2006-04, Vol.73 (15), Article 155114

2006

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Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2020-12, Vol.76 (6), p.979-991

2020

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Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (21), p.881-887

2013

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Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic‐DFT

ChemistryOpen (Weinheim), 2015-10, Vol.4 (5), p.620-625

2015

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The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB 6 , CaB 6 , SrB 6 and BaB 6

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.10749-10758

2023

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The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB, CaB, SrB and BaB

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.1749-1758

2023

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Diffuse scattering in metallic tin polymorphs

Journal of physics. Condensed matter, 2014-03, Vol.26 (11), p.115401-115401

2014

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Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT

PCCP. Physical chemistry chemical physics (Print), 2011-05, Vol.13 (17), p.7789-7804

2011

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An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening

Journal of Geophysical Research: Solid Earth, 2000-08, Vol.105 (B8), p.18977-18982

2000

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Density functional theory in the solid state

Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II)

On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite

Mechanisms of nickel sorption by a bacteriogenic birnessite

Which phonons contribute most to negative thermal expansion in ScF3?

Defect-induced photoconductivity in layered manganese oxides: a density functional theory study

Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

Lattice dynamics and elasticity of SrCO3

Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration

Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H5], BaH2Mg5[Co(−I)H4]2, and RbH2Mg5[Co(−I)H4 Ni(0)H4] via Easily Polarizable Hydride Ligands

Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment

Dimer-mediated cation diffusion in the stoichiometric ionic conductor Li3N

Local Atomic Order and Infrared Spectra of Biogenic Calcite

Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2 O5

Variational density-functional perturbation theory for dielectrics and lattice dynamics

Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4

Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4

Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic‐DFT

The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB 6 , CaB 6 , SrB 6 and BaB 6

The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB, CaB, SrB and BaB

Diffuse scattering in metallic tin polymorphs

Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT

An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening

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