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Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide

Physical review. B, Condensed matter and materials physics, 2015-10, Vol.92 (14), Article 144308

2015

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Computational Screening of All Stoichiometric Inorganic Materials

Chem, 2016-10, Vol.1 (4), p.617-627

2016

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Limits to Doping of Wide Band Gap Semiconductors

Chemistry of materials, 2013-08, Vol.25 (15), p.2924-2926

2013

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Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (19), p.12452-12465

2017

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A universal chemical potential for sulfur vapours

Chemical science (Cambridge), 2016-01, Vol.7 (2), p.1082-1092

2016

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Oxidation of GaN: An ab initio thermodynamic approach

Physical review. B, Condensed matter and materials physics, 2013-10, Vol.88 (16), Article 165201

2013

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Automated Bonding Analysis with Crystal Orbital Hamilton Populations

ChemPlusChem (Weinheim, Germany), 2022-11, Vol.87 (11), p.e202200123-n/a

2022

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Correction: A universal chemical potential for sulfur vapours

Chemical science (Cambridge), 2016-09, Vol.7 (1), p.6574-6574

2016

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Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

APL materials, 2015-04, Vol.3 (4), p.041102-041102-6

2015

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Automated Bonding Analysis with Crystal Orbital Hamilton Populations

ChemPlusChem (Weinheim, Germany), 2022-11, Vol.87 (11), p.e202200246-n/a

2022

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Crystal structure optimisation using an auxiliary equation of state

The Journal of chemical physics, 2015-11, Vol.143 (18), p.184101-184101

2015

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Lattice dynamics of the tin sulphides SnS 2 , SnS and Sn 2 S 3 : vibrational spectra and thermal transport

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (19), p.12452-12465

2017

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Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb2O6

ACS energy letters, 2022-11, Vol.7 (11), p.3807-3816

2022

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sumo: Command-line tools for plotting and analysis of periodic ab initio calculations

Journal of open source software, 2018-08, Vol.3 (28), p.717

2018

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Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors

APL materials, 2016-10, Vol.4 (10), p.104809-104809-7

2016

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Dielectric response of Fe2O3 crystals and thin films

Chemical physics letters, 2013-10, Vol.586, p.67-69

2013

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A universal chemical potential for sulfur vapoursElectronic supplementary information (ESI) available: Tabulated free energy and enthalpy data. Additional data and code available in external repositories with DOI: 10.5281/zenodo.28536; DOI: 10.6084/m9.figshare.151373; DOI: 10.6084/m9.figshare.1513833. See data access statement for more information. See DOI: 10.1039/c5sc03088a

2016-01

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Abinitiothermodynamic model of Cu sub(2)ZnSnS sub(4)

Journal of materials chemistry. A, Materials for energy and sustainability, 2014-05, Vol.2 (21), p.7829-7836

2014

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A universal chemical potential for sulfur vapours† †Electronic supplementary information (ESI) available: Tabulated free energy and enthalpy data. Additional data and code available in external repositories with DOI: 10.5281/zenodo.28536; DOI: 10.6084/m9.figshare.151373; DOI: 10.6084/m9.figshare.1513833. See data access statement for more information. See DOI: 10.1039/c5sc03088a

Chemical science (Cambridge), 2015-10, Vol.7 (2), p.1082-1092

2015

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Ab initio thermodynamic model of Cu 2 ZnSnS 4

Journal of materials chemistry. A, Materials for energy and sustainability, 2014, Vol.2 (21), p.7829-7836

2014

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Front Cover: Automated Bonding Analysis with Crystal Orbital Hamilton Populations (ChemPlusChem 11/2022)

ChemPlusChem (Weinheim, Germany), 2022-11, Vol.87 (11), p.n/a

2022

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LobsterPy: A package to automatically analyze LOBSTER runs

Journal of open source software, 2024-02, Vol.9 (94), p.6286

2024

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An experimental and computational study of tip clearance effects on a transonic turbine stage

The International journal of heat and fluid flow, 2015-12, Vol.56, p.335-343

2015

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Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h

2017-05

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Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h Click here for additional data file

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (19), p.12452-12465

2017

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Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide

Computational Screening of All Stoichiometric Inorganic Materials

Limits to Doping of Wide Band Gap Semiconductors

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport

A universal chemical potential for sulfur vapours

Oxidation of GaN: An ab initio thermodynamic approach

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Correction: A universal chemical potential for sulfur vapours

Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Crystal structure optimisation using an auxiliary equation of state

Lattice dynamics of the tin sulphides SnS 2 , SnS and Sn 2 S 3 : vibrational spectra and thermal transport

Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb2O6

sumo: Command-line tools for plotting and analysis of periodic ab initio calculations

Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors

Dielectric response of Fe2O3 crystals and thin films

Abinitiothermodynamic model of Cu sub(2)ZnSnS sub(4)

Ab initio thermodynamic model of Cu 2 ZnSnS 4

Front Cover: Automated Bonding Analysis with Crystal Orbital Hamilton Populations (ChemPlusChem 11/2022)

LobsterPy: A package to automatically analyze LOBSTER runs

An experimental and computational study of tip clearance effects on a transonic turbine stage

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h Click here for additional data file

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