Pavlin D. Mitev - Dissemin

All papers authored by Pavlin D. Mitev

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2018 Getachew Kebede

, Pavlin D. Mitev

, Peter Broqvist, Anders Eriksson, Kersti Hermansson

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

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Vanessa Quaranta

, Matti Hellström

, Jörg Behler

, Jolla Kullgren, Pavlin D. Mitev

, Kersti Hermansson

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

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This paper is made freely available by the publisher.

Getachew G. Kebede

, Pavlin D. Mitev

, Wim J. Briels, Kersti Hermansson

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

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2017 Getachew G. Kebede, Daniel Spångberg, Pavlin D. Mitev

, Peter Broqvist, Kersti Hermansson

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

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2015 Sen A., Anik Sen, Pavlin D. Mitev

, Anders Eriksson, Kersti Hermansson

H-bond and Electric Field Correlations for Water in Highly Hydrated Crystals

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Pavlin D. Mitev

, Anders Eriksson, Jean-François Boily, Kersti Hermansson

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

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2014 J. Kullgren, M. J Wolf, C. W. M Castleton, P. Mitev

, W. J Briels, K. Hermansson

Publisher’s Note: Oxygen vacancies versus fluorine atCeO2(111): A case of mistaken Identity? [Phys. Rev. Lett. 112, 156102 (2014)]

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J. Kullgren, M. J Wolf, C. W. M Castleton, P. Mitev

, W. J Briels, K. Hermansson

Oxygen Vacancies versus Fluorine atCeO2(111): A Case of Mistaken Identity?

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Pavlin D. Mitev

, Imre Bakó, Anders Eriksson, Kersti Hermansson

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

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2013 Keith Refson, Barbara Montanari, Pavlin D. Mitev

, Kersti Hermansson, Nicholas M. Harrison

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

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Pavlin D. Mitev

, Hans Ågren, Philippe A. Bopp, Jasmina Petreska, Kaline Coutinho, Hans Ågren, Ljupco Pejov, Kersti Hermansson

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

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2012 Michael Probst, Natcha Injan, Tünde Megyes, Imre Bako, Szabolcz Balint, Jumras Limtrakul, Renat Nazmutdinov, Pavlin D. Mitev

, Kersti Hermansson

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

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2011 Kersti Hermansson, Philippe A. Bopp, Daniel Spångberg, Ljupco Pejov, Imre Bakó, Pavlin D. Mitev

The vibrating hydroxide ion in water

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2010 Pavlin D. Mitev

, Kersti Hermansson, Wim J. Briels

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

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Pavlin D. Mitev

, Kersti Hermansson, Barbara Montanari, Keith Refson

Soft modes in strained and unstrained rutileTiO2

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2009 Kersti Hermansson, Michael M. Probst, Grzegorz Gajewski, Pavlin D. Mitev

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

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P. D. Mitev

, G. Gajewski, K. Hermansson

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

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2008 Kersti Hermansson, Grzegorz Gajewski, Pavlin D. Mitev

Origin of the OH Vibrational Blue Shift in the LiOH Crystal

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K. Hermansson, G. Gajewski, P. D. Mitev

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

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Grzegorz Gajewski, Pavlin D. Mitev

, Kersti Hermansson

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

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All papers authored by Pavlin D. Mitev