Pavlin Mitev

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

Sen, Anik; Mitev, Pavlin D.; Eriksson, Anders; Hermansson, Kersti

Part of International Journal of Quantum Chemistry, p. 67-80, 2016

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

The vibrating hydroxide ion in water

Kersti, Hermansson; Bopp, Philippe A.; Spångberg, Daniel; Pejov, Ljupco et al.

Part of Chemical Physics Letters, p. 1-15, 2011

• DOI for The vibrating hydroxide ion in water

Soft modes in strained and unstrained rutile TiO₂

Mitev, Pavlin; Hermansson, Kersti; Montanari, Barbara; Refson, Keith

Part of Physical Review B. Condensed Matter and Materials Physics, p. 134303, 2010

• DOI for Soft modes in strained and unstrained rutile TiO₂

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

Mitev, Pavlin; Hermansson, Kersti; Briels, Wim

Part of Journal of Chemical Physics, 2010

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

Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Mitev, Pavlin; Hermansson, Kersti

Part of Surface Science, p. 5359-5367, 2007

• DOI for Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

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

Krishna, Akshay A. K.; Wadbro, Eddie; Köhler, Christof; Mitev, Pavlin D. et al.

Part of Computer Physics Communications, 2021

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

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

Mitev, Pavlin D.; Briels, W. J.; Hermansson, Kersti

Part of Journal of Physical Chemistry B, p. 13886-13895, 2021

• DOI for Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂
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PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials

Shao, Yunqi; Hellström, Matti; Mitev, Pavlin D.; Knijff, Lisanne et al.

Part of Journal of Chemical Information and Modeling, p. 1184-1193, 2020

• DOI for PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials
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PiNN: A Python library for building atomic neural networks of molecules and materials

Shao, Yunqi; Hellström, Matti; Mitev, Pavlin D.; Knijff, Lisanne et al.

2019

A material chemistry tool for generating two body potentials

Krishna, Akshay; Wadbro, Eddie; Kholer, Christof; Mitev, Pavlin D. et al.

2019

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

Krishna, Akshay A. K.; Wadbro, Eddie; Köhler, Christof; Mitev, Pavlin D. et al.

Part of Computer Physics Communications, 2021

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

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

Mitev, Pavlin D.; Briels, W. J.; Hermansson, Kersti

Part of Journal of Physical Chemistry B, p. 13886-13895, 2021

• DOI for Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂
• Download full text (pdf) of Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂

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

Shao, Yunqi; Hellström, Matti; Mitev, Pavlin D.; Knijff, Lisanne et al.

Part of Journal of Chemical Information and Modeling, p. 1184-1193, 2020

• DOI for PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials
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Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

Kebede, Getachew; Mitev, Pavlin D.; Broqvist, Peter; Eriksson, Anders et al.

Part of Journal of Chemical Theory and Computation, p. 584-594, 2019

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

SO₂ adsorption on rutile TiO₂(110): An infrared reflection-absorption spectroscopy and density functional theory study

Langhammer, David; Kullgren, Jolla; Mitev, Pavlin D.; Österlund, Lars

Part of Surface Science, p. 46-51, 2018

• DOI for SO₂ adsorption on rutile TiO₂(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

Imani, Roghayeh; Qiu, Zhen; Younesi, Reza; Pazoki, Meysam et al.

Part of Nano Energy, p. 40-50, 2018

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

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

Quaranta, Vanessa; Hellstroem, Matti; Behler, Joerg; Kullgren, Jolla et al.

Part of Journal of Chemical Physics, 2018

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

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

Kebede, Getachew; Mitev, Pavlin D.; Briels, Wim; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 12678-12687, 2018

• DOI for Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture
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CO₂ Hydration Shell Structure and Transformation

Zukowski, Samual R.; Mitev, Pavlin D.; Hermansson, Kersti; Ben-Amotz, Dor

Part of The Journal of Physical Chemistry Letters, p. 2971-2975, 2017

• DOI for CO₂ Hydration Shell Structure and Transformation

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

Kullgren, Jolla; Wolf, Matthew J.; Mitev, Pavlin D.; Hermansson, Kersti et al.

Part of The Journal of Physical Chemistry C, p. 15127-15134, 2017

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

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

Kebede, Getachew G.; Spångberg, Daniel; Mitev, Pavlin D.; Broqvist, Peter et al.

Part of Journal of Chemical Physics, 2017

• DOI for Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
• Download full text (pdf) of Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)

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

Sen, Anik; Mitev, Pavlin D.; Eriksson, Anders; Hermansson, Kersti

Part of International Journal of Quantum Chemistry, p. 67-80, 2016

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

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

Mitev, Pavlin D.; Eriksson, Anders; Boily, Jean-Francois; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 10520-10531, 2015

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

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

Mitev, Pavlin D.; Bako, Imre; Eriksson, Anders; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9351-9363, 2014

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

Oxygen Vacancies versus Fluorine at CeO2(111): A Case of Mistaken Identity?

Kullgren, J.; Wolf, Matthew J.; Castleton, C. W. M.; Mitev, Pavlin et al.

Part of Physical Review Letters, p. 156102, 2014

• DOI for Oxygen Vacancies versus Fluorine at CeO2(111): A Case of Mistaken Identity?

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

Refson, Keith; Montanari, Barbara; Mitev, Pavlin D.; Hermansson, Kersti et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2013

• DOI for Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO₂”

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

Refson, Keith; Montanari, Barbara; Mitev, Pavlin D.; Hermansson, Kersti et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 136101, 2013

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

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

Mitev, Pavlin D.; Bopp, Philippe A.; Petreska, Jasmina; Coutinho, Kaline et al.

Part of Journal of Chemical Physics, 2013

• DOI for Different structures give similar vibrational spectra: The case of OH- in aqueous solution

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

Probst, Michael; Injan, Natcha; Megyes, Tuende; Bako, Imre et al.

Part of Chemical Physics Letters, p. 24-29, 2012

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

The vibrating hydroxide ion in water

Kersti, Hermansson; Bopp, Philippe A.; Spångberg, Daniel; Pejov, Ljupco et al.

Part of Chemical Physics Letters, p. 1-15, 2011

• DOI for The vibrating hydroxide ion in water

Soft modes in strained and unstrained rutile TiO₂

Mitev, Pavlin; Hermansson, Kersti; Montanari, Barbara; Refson, Keith

Part of Physical Review B. Condensed Matter and Materials Physics, p. 134303, 2010

• DOI for Soft modes in strained and unstrained rutile TiO₂

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

Mitev, Pavlin; Hermansson, Kersti; Briels, Wim

Part of Journal of Chemical Physics, 2010

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

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

Mitev, Pavlin D.; Gajewski, Grzegorz; Hermansson, Kersti

Part of American Mineralogist, p. 1687-1697, 2009

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

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

Hermansson, Kersti; Probst, Michael M.; Gajewski, Grzegorz; Mitev, Pavlin D

Part of Journal of Chemical Physics, p. 244517, 2009

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

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

Hermansson, Kersti; Gajewski, G; Mitev, Pavlin

Part of Journal of Physics, Conference Series, 2008

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

Origin of the OH Vibrational Blue Shift in the LiOH Crystal

Hermansson, Kersti; Gajewski, Grzegorz; Mitev, Pavlin

Part of Journal of Physical Chemistry A, p. 13487-13494, 2008

• DOI for Origin of the OH Vibrational Blue Shift in the LiOH Crystal

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

Gajewski, Grzegorz; Mitev, Pavlin D.; Hermansson, Kersti

Part of Journal of Chemical Physics, 2008

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

Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Mitev, Pavlin; Hermansson, Kersti

Part of Surface Science, p. 5359-5367, 2007

• DOI for Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

PiNN: A Python library for building atomic neural networks of molecules and materials

Shao, Yunqi; Hellström, Matti; Mitev, Pavlin D.; Knijff, Lisanne et al.

2019

A material chemistry tool for generating two body potentials

Krishna, Akshay; Wadbro, Eddie; Kholer, Christof; Mitev, Pavlin D. et al.

2019

Chemistry of Complex Materials

Broqvist, Peter; Kullgren, Jolla; Zhang, Chao; Mitev, Pavlin D. et al.

2019

Chemistry of Complex Materials

Broqvist, Peter; Kullgren, Jolla; Zhang, Chao; Du, Dou et al.

2017

Fluorine clusters at CeO2(111) - A DFT+U and Monte Carlostudy

Wolf, Matthew J.; Hermansson, Kersti; Mitev, Pavlin D.; Briels, Wim et al.

2017

Defect cluster at the CeO₂(111) surface: A combined DFT and Monte-Carlo study

Kullgren, Jolla; Wolf, Matthew J.; Mitev, Pavlin D.; Hermansson, Kersti et al.

2017

CO₂ in water from experiment and calculations

Mitev, Pavlin D.; Briels, Wim; Hermansson, Kersti

2017

OH

Kebede, Getachew; Mitev, Pavlin D.; Hermansson, Kersti

2017

COMP 376-Chemical approaches for making "inactive-conformation" kinase inhibitors

Hermansson, Kersti; Gajewski, Grzegorz; Mitev, Pavlin

2008

Oxygen Vacancy Clustering at the Ceria(111) surface

Kullgren, Jolla; Castleton, Christopher; Mitev, Pavlin; Briels, Wim et al.

Hydrogen-Bond Relations for Surface OH Species

Kebede, Getachew; Mitev, Pavlin D.; Broqvist, Peter; Kullgren, Jolla et al.

Part of The Journal of Physical Chemistry C, p. 4849-4858, 2018

• DOI for Hydrogen-Bond Relations for Surface OH Species