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Large scale and linear scaling DFT with the CONQUEST code

The Journal of chemical physics, 2020-04, Vol.152 (16), p.164112-164112

2020

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Temperature-dependent elastic properties of Ti1−xAlxN alloys

Applied physics letters, 2015-12, Vol.107 (23)

2015

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Effect of salt on the H-bond symmetrization in ice

Proceedings of the National Academy of Sciences - PNAS, 2015-07, Vol.112 (27), p.8216-8220

2015

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ON THE FORMATION OF GLYCOLALDEHYDE IN DENSE MOLECULAR CORES

The Astrophysical journal, 2012-05, Vol.750 (1), p.1-8

2012

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Highly accurate local basis sets for large-scale DFT calculations in conquest

Japanese Journal of Applied Physics, 2019-10, Vol.58 (10), p.100503

2019

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Proton ordering in cubic ice and hexagonal ice; a potential new ice phase- XIc

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (44), p.19788-19795

2011

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GLYCOLALDEHYDE FORMATION VIA THE DIMERIZATION OF THE FORMYL RADICAL

The Astrophysical journal, 2013-10, Vol.777 (2), p.90

2013

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Lattice Vibrations Change the Solid Solubility of an Alloy at High Temperatures

Physical review letters, 2016-11, Vol.117 (20), p.205502-205502, Article 205502

2016

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GLYCOLALDEHYDE FORMATION VIA THE DIMERIZATION OF THE FORMYL RADICAL

The Astrophysical journal, 2013-11, Vol.777 (2), p.1-7

2013

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Towards reflectivity profile inversion through artificial neural networks

Machine learning: science and technology, 2021-06, Vol.2 (2), p.25034

2021

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Computer simulations of glasses: the potential energy landscape

Journal of physics. Condensed matter, 2015-07, Vol.27 (29), p.293201-293201

2015

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The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals

Faraday discussions, 2013-01, Vol.167, p.389-403

2013

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High energy density mixed polymeric phase from carbon monoxide and nitrogen

Physical review letters, 2013-12, Vol.111 (23), p.235501-235501, Article 235501

2013

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Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

Scientific reports, 2014-07, Vol.4 (1), p.5889-5889, Article 5889

2014

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Structure of liquid carbon dioxide at pressures up to 10 GPa

Physical review. B, 2016-07, Vol.94 (1), Article 014201

2016

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Lattice Vibrations Change the Solid Solubility of an Alloy at High Temperatures

Physical review letters, 2016-11, Vol.117 (20)

2016

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From cellulose to kerogen: molecular simulation of a geological process

Chemical science (Cambridge), 2017, Vol.8 (12), p.8325-8335

2017

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Temperature-dependent elastic properties of Ti1− x Al x N alloys

Applied physics letters, 2015-12, Vol.107 (23)

2015

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Effect of salt on the H-bond symmetrization in ice

Proceedings of the National Academy of Sciences - PNAS, 2015, Vol.112 (27)

2015

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From cellulose to kerogen: molecular simulation of a geological processElectronic supplementary information (ESI) available: Fig. S1-S6 and Tables S1 and S2. See DOI: 10.1039/c7sc03466k

2017-11

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From cellulose to kerogen: molecular simulation of a geological process† †Electronic supplementary information (ESI) available: Fig. S1–S6 and Tables S1 and S2. See DOI: 10.1039/c7sc03466k

Chemical science (Cambridge), 2017-10, Vol.8 (12), p.8325-8335

2017

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The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3fd00059a

2014-01

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Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN

Physical review. B, 2016-09, Vol.94 (10), Article 104305

2016

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Temperature-dependent elastic properties of Ti{sub 1−x}Al{sub x}N alloys

Applied physics letters, 2015-12, Vol.107 (23)

2015

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Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIcElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp22506e

2011-11

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Large scale and linear scaling DFT with the CONQUEST code

Temperature-dependent elastic properties of Ti1−xAlxN alloys

Effect of salt on the H-bond symmetrization in ice

ON THE FORMATION OF GLYCOLALDEHYDE IN DENSE MOLECULAR CORES

Highly accurate local basis sets for large-scale DFT calculations in conquest

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase- XIc

GLYCOLALDEHYDE FORMATION VIA THE DIMERIZATION OF THE FORMYL RADICAL

Lattice Vibrations Change the Solid Solubility of an Alloy at High Temperatures

GLYCOLALDEHYDE FORMATION VIA THE DIMERIZATION OF THE FORMYL RADICAL

Towards reflectivity profile inversion through artificial neural networks

Computer simulations of glasses: the potential energy landscape

The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals

High energy density mixed polymeric phase from carbon monoxide and nitrogen

Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

Structure of liquid carbon dioxide at pressures up to 10 GPa

Lattice Vibrations Change the Solid Solubility of an Alloy at High Temperatures

From cellulose to kerogen: molecular simulation of a geological process

Temperature-dependent elastic properties of Ti1− x Al x N alloys

Effect of salt on the H-bond symmetrization in ice

From cellulose to kerogen: molecular simulation of a geological processElectronic supplementary information (ESI) available: Fig. S1-S6 and Tables S1 and S2. See DOI: 10.1039/c7sc03466k

From cellulose to kerogen: molecular simulation of a geological process† †Electronic supplementary information (ESI) available: Fig. S1–S6 and Tables S1 and S2. See DOI: 10.1039/c7sc03466k

The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3fd00059a

Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN

Temperature-dependent elastic properties of Ti{sub 1−x}Al{sub x}N alloys

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIcElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp22506e

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