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Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential

The Journal of chemical physics, 2018-06, Vol.148 (24)

2018

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CCS: A software framework to generate two-body potentials using Curvature Constrained Splines

Computer physics communications, 2021-01, Vol.258, p.107602, Article 107602

2021

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SO 2 adsorption on rutile TiO 2 (110): An infrared reflection-absorption spectroscopy and density functional theory study

Surface science, 2018, Vol.677, p.46

2018

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Unravelling in-situ formation of highly active mixed metal oxide CuInO2 nanoparticles during CO2 electroreduction

Nano energy, 2018-07, Vol.49, p.40-50

2018

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DFT-based Monte Carlo Simulations of Impurity Clustering at CeO 2 (111)

Journal of physical chemistry. C, 2017-07, Vol.121 (28), p.15127-15134

2017

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Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculationElectronic supplementary information (ESI) available: Table S1 with 72 O-H harmonic stretching frequencies and description of the normal vibrations from a full lattice dynamics calculation. See DOI: 10.1039/c5cp00390c

2015-04

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Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystalElectronic supplementary information (ESI) available: Tables S1-S3 showing calculated and experimental interatomic distances and angles and Table S4 showing calculated charges. See DOI: 10.1039/c3cp55358b

2014-04

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Large polarization but small electron transfer for water around Al super(3+) in a highly hydrated crystal

Physical chemistry chemical physics : PCCP, 2014-04, Vol.16 (20), p.9351-9363

2014

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Effective pair potentials of molten AgBr, CuBr, CuI and RbBr estimated from measured partial structure data

Journal of non-crystalline solids, 2002-10, Vol.312, p.443-449

2002

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Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"

Physical review. B, Condensed matter and materials physics, 2013-10, Vol.88 (13), p.136101

2013

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Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)(2) crystal

The Journal of chemical physics, 2010-07, Vol.133 (3), p.034120

2010

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Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal

Physical chemistry chemical physics : PCCP, 2014, Vol.16 (20), p.9351

2014

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The vibrating hydroxide ion in water

Chemical physics letters, 2011-09, Vol.514 (1-3), p.1-15

2011

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Effective pair potentials of Molten AgBr, CuBr, CuI and RbBr estimated from the experimental partial structure factors

Science and technology of advanced materials, 2002-01, Vol.3 (1), p.59-65

2002

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Surface properties of rutile TiO 2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Surface science, 2007, Vol.601 (23), p.5359-5367

2007

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Theoretical estimation of self-diffusion, ion mobility and viscosity of molten RbBr, AgBr, CuBr and CuI

High temperature materials and processes, 2001-12, Vol.20 (5-6), p.359-365

2001

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Soft modes in strained and unstrained rutile TiO2

Physical review. B, Condensed matter and materials physics, 2010-04, Vol.81 (13), p.134303

2010

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Theoretical estimation of diffusion coefficients of impurities in silicon melt

High temperature materials and processes, 2000-08, Vol.19 (5), p.307-312

2000

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Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO 2 ”

Physical review. B, Condensed matter and materials physics, 2013-10, Vol.88 (13), p.136101, Article 136101

2013

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First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO sub(2) Comment/Reply

Physical review. B, Condensed matter and materials physics, 2013-10, Vol.88 (13)

2013

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Soft modes in strained and unstrained rutile TiO 2

Physical review. B, Condensed matter and materials physics, 2010-04, Vol.81 (13), p.134303, Article 134303

2010

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Theoretical Estimation of Self-Diffusion, Ion Mobility and Viscosity of Molten RbBr, AgBr, CuBr and Cul

High temperature materials and processes, 2001-12, Vol.20 (5-6), p.359-366

2001

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Effective pair potentials of molten AgBr, CuBr, cut and RbBr estimated from measured partial structure data

Journal of non-crystalline solids, 2002, Vol.312-14, p.443-449

2002

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Theoretical estimation of the solubility of oxygen in silicon melt

High temperature materials and processes, 2000-03, Vol.19 (2), p.111-115

2000

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Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012018

2008

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Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential

CCS: A software framework to generate two-body potentials using Curvature Constrained Splines

SO 2 adsorption on rutile TiO 2 (110): An infrared reflection-absorption spectroscopy and density functional theory study

Unravelling in-situ formation of highly active mixed metal oxide CuInO2 nanoparticles during CO2 electroreduction

DFT-based Monte Carlo Simulations of Impurity Clustering at CeO 2 (111)

Large polarization but small electron transfer for water around Al super(3+) in a highly hydrated crystal

Effective pair potentials of molten AgBr, CuBr, CuI and RbBr estimated from measured partial structure data

Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"

Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)(2) crystal

Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal

The vibrating hydroxide ion in water

Effective pair potentials of Molten AgBr, CuBr, CuI and RbBr estimated from the experimental partial structure factors

Surface properties of rutile TiO 2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Theoretical estimation of self-diffusion, ion mobility and viscosity of molten RbBr, AgBr, CuBr and CuI

Soft modes in strained and unstrained rutile TiO2

Theoretical estimation of diffusion coefficients of impurities in silicon melt

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO 2 ”

First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO sub(2) Comment/Reply

Soft modes in strained and unstrained rutile TiO 2

Theoretical Estimation of Self-Diffusion, Ion Mobility and Viscosity of Molten RbBr, AgBr, CuBr and Cul

Effective pair potentials of molten AgBr, CuBr, cut and RbBr estimated from measured partial structure data

Theoretical estimation of the solubility of oxygen in silicon melt

Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations

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