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Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (3), p.1809-1816

2018

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Splitting up entropy into vibrational and configurational contributions in bulk metallic glasses: A thermodynamic approach

Physical review research, 2020-02, Vol.2 (1), Article 013202

2020

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Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium

The Journal of chemical physics, 2012-02, Vol.136 (6), p.064513-064513-6

2012

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Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS

Computational materials science, 2022-05, Vol.207, p.111275, Article 111275

2022

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Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation

The Journal of chemical physics, 2018-08, Vol.149 (6), p.064114-064114

2018

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Nonequilibrium Free Energy Methods Applied to Magnetic Systems: The Degenerate Ising Model

Journal of statistical physics, 2019-06, Vol.175 (5), p.1006-1021

2019

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Theoretical evidence for a first-order liquid-liquid phase transition in gallium

The Journal of chemical physics, 2009-06, Vol.130 (22), p.221101

2009

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Thermodynamics of type-I and type-II Si clathrates at zero pressure: Monte Carlo simulations

Physical review. B, Condensed matter and materials physics, 2006-10, Vol.74 (15), Article 153203

2006

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Computational prediction of high thermoelectric performance in AsSe by engineering out-of-equilibrium defects

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.4144-415

2024

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Computational prediction of high thermoelectric performance in As 2 Se 3 by engineering out-of-equilibrium defects

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.4144-4150

2024

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Transitions between disordered phases in supercooled liquid silicon

The Journal of chemical physics, 2004-06, Vol.120 (24), p.11672-11677

2004

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Orientational defects in ice Ih: an interpretation of electrical conductivity measurements

Physical review letters, 2006-02, Vol.96 (7), p.075501-075501, Article 075501

2006

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Computational prediction of high thermoelectric performance in As2Se3 by engineering out-of-equilibrium defects

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.4144-4150

2024

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Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (2), p.9-913

2021

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Out-of-plane thermoelectric performance for p -doped GeSe

Physical review. B, 2022-05, Vol.105 (20), Article 205201

2022

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Insights into the thermoelectric properties of SnSe from ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01160a

2017-05

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Quasiparticle bands and optical properties of SnSe from an ab initio approach

Computational materials science, 2018-09, Vol.152, p.107-112

2018

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Insights into the thermoelectric properties of SnSe from ab initio calculations

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (20), p.12804-12815

2017

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Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice Ih

The Journal of chemical physics, 2008-04, Vol.128 (16), p.164502-164502

2008

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Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics

Journal of computational electronics, 2023-10, Vol.22 (5), p.1281-1309

2023

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Ultralow and anisotropic thermal conductivity in semiconductor As2Se3Electronic supplementary information (ESI) available: Supplement.pdf. See DOI: 10.1039/c7cp07242b

2018-01

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Revisiting the fragile-to-strong crossover in metallic glass-forming liquids: Application to Cu x Zr x Al 100 − 2 x alloy

Physical review materials, 2019-08, Vol.3 (8), Article 085601

2019

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Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation

Physical review. B, 2020-09, Vol.102 (12), p.1, Article 125116

2020

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Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I h

The Journal of chemical physics, 2008-04, Vol.128 (16), p.164502-164502-10

2008

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Microscopic origin of the high thermoelectric figure of merit of n -doped SnSe

Physical review. B, 2021-09, Vol.104 (11), p.1, Article 115204

2021

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Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

Splitting up entropy into vibrational and configurational contributions in bulk metallic glasses: A thermodynamic approach

Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium

Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS

Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation

Nonequilibrium Free Energy Methods Applied to Magnetic Systems: The Degenerate Ising Model

Theoretical evidence for a first-order liquid-liquid phase transition in gallium

Thermodynamics of type-I and type-II Si clathrates at zero pressure: Monte Carlo simulations

Computational prediction of high thermoelectric performance in AsSe by engineering out-of-equilibrium defects

Computational prediction of high thermoelectric performance in As 2 Se 3 by engineering out-of-equilibrium defects

Transitions between disordered phases in supercooled liquid silicon

Orientational defects in ice Ih: an interpretation of electrical conductivity measurements

Computational prediction of high thermoelectric performance in As2Se3 by engineering out-of-equilibrium defects

Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe

Out-of-plane thermoelectric performance for p -doped GeSe

Insights into the thermoelectric properties of SnSe from ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01160a

Quasiparticle bands and optical properties of SnSe from an ab initio approach

Insights into the thermoelectric properties of SnSe from ab initio calculations

Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice Ih

Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics

Ultralow and anisotropic thermal conductivity in semiconductor As2Se3Electronic supplementary information (ESI) available: Supplement.pdf. See DOI: 10.1039/c7cp07242b

Revisiting the fragile-to-strong crossover in metallic glass-forming liquids: Application to Cu x Zr x Al 100 − 2 x alloy

Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation

Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I h

Microscopic origin of the high thermoelectric figure of merit of n -doped SnSe

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