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PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials

Journal of chemical information and modeling, 2020-03, Vol.60 (3), p.1184-1193

2020

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Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241720-241720

2018

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Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.584-594

2019

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Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO 2

The journal of physical chemistry. B, 2021-12, Vol.125 (51), p.13886-13895

2021

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Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2

The journal of physical chemistry. B, 2021-12, Vol.125 (51), p.13886-13895

2021

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Different structures give similar vibrational spectra: the case of OH- in aqueous solution

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064503-064503

2013

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Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)

The Journal of chemical physics, 2017-02, Vol.146 (6), p.064703-064703

2017

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CO2 Hydration Shell Structure and Transformation

The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.2971-2975

2017

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Hydrogen-Bond Relations for Surface OH Species

Journal of physical chemistry. C, 2018-03, Vol.122 (9), p.4849-4858

2018

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Red-shifting and blue-shifting OH groups on metal oxide surfaces - towards a unified picture

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (18), p.12678-12687

2018

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DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(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 calculation

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (16), p.10520-10531

2015

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H-bond and electric field correlations for water in highly hydrated crystals

International journal of quantum chemistry, 2016-01, Vol.116 (2), p.67-80

2016

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CO 2 Hydration Shell Structure and Transformation

The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.2971-2975

2017

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

Physical chemistry chemical physics : PCCP, 2014-05, Vol.16 (20), p.9351-9363

2014

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H-bond and electric field correlations for water in highly hydrated crystals

International journal of quantum chemistry, 2015-09, Vol.115 (18), p.n/a

2015

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Anharmonic OH vibrations in Mg ( OH ) 2 (brucite): Two-dimensional calculations and crystal-induced blueshift

The Journal of chemical physics, 2009-12, Vol.131 (24), p.244517-244517-10

2009

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Surface properties of rutile TiO2(110) from molecular dynamics and lattice dynamics at 300 K : Variable-charge model results

Surface science, 2007-12, Vol.601 (23), p.5359-5367

2007

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Origin of the OH Vibrational Blue Shift in the LiOH Crystal

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (51), p.13487-13494

2008

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Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0-22 GPa

The American mineralogist, 2009-11, Vol.94 (11-12), p.1687-1697

2009

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2D calculation of anharmonic OH vibrations in a layered hydroxide crystal

The Journal of chemical physics, 2008-08, Vol.129 (6), p.064502-064502-8

2008

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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.034120-034120-11

2010

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A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

Chemical physics letters, 2012-06, Vol.539-540, p.24-29

2012

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Surface properties of rutile TiO2(110) from molecular dynamics and lattice dynamics at 300K: Variable-charge model results

Surface science, 2007-12, Vol.601 (23), p.5359-5367

2007

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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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PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO 2

Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2

Different structures give similar vibrational spectra: the case of OH- in aqueous solution

Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)

CO2 Hydration Shell Structure and Transformation

Hydrogen-Bond Relations for Surface OH Species

Red-shifting and blue-shifting OH groups on metal oxide surfaces - towards a unified picture

DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)

Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation

H-bond and electric field correlations for water in highly hydrated crystals

CO 2 Hydration Shell Structure and Transformation

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

H-bond and electric field correlations for water in highly hydrated crystals

Anharmonic OH vibrations in Mg ( OH ) 2 (brucite): Two-dimensional calculations and crystal-induced blueshift

Surface properties of rutile TiO2(110) from molecular dynamics and lattice dynamics at 300 K : Variable-charge model results

Origin of the OH Vibrational Blue Shift in the LiOH Crystal

Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0-22 GPa

2D calculation of anharmonic OH vibrations in a layered hydroxide crystal

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

A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

Surface properties of rutile TiO2(110) from molecular dynamics and lattice dynamics at 300K: Variable-charge model results

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

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