Pavlin Mitev
Application expert at Institutionen för informationsteknologi; UPPMAX, Uppsala Multidisciplinary Centre for Advanced Computational Science
- Telephone:
- +46 18 471 36 66
- Mobile phone:
- +46 72 999 92 96
- E-mail:
- pavlin.mitev@uppmax.uu.se
- Visiting address:
- Hus 10, Lägerhyddsvägen 1
- Postal address:
- Box 337
751 05 Uppsala
More information is available to staff who log in.
Short presentation
Research interests
Theoretical and computational methods for modeling of static and dynamical properties of solid and liquid phase materials with focus on moddeling of spectroscopical properties.
Workshops
Keywords
- awk
- molecular dynamics
- singularity
- uppmax
Publications
Selection of publications
- H-bond and electric field correlations for water in highly hydrated crystals (2016)
- The vibrating hydroxide ion in water (2011)
- Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystal (2010)
- Soft modes in strained and unstrained rutile TiO2 (2010)
- Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K (2007)
Recent publications
- CCS (2021)
- Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2 (2021)
- PiNN (2020)
- Chemistry of Complex Materials (2019)
- Fifty Shades of Water (2019)
All publications
Articles
- CCS (2021)
- Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2 (2021)
- PiNN (2020)
- Fifty Shades of Water (2019)
- Unravelling in-situ formation of highly active mixed metal oxide CuInO2 nanoparticles during CO2 electroreduction (2018)
- Red-shifting and blue-shifting OH groups on metal oxide surfaces (2018)
- Hydrogen-Bond Relations for Surface OH Species (2018)
- SO2 adsorption on rutile TiO2(110) (2018)
- Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential (2018)
- Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001) (2017)
- DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111) (2017)
- CO2 Hydration Shell Structure and Transformation (2017)
- H-bond and electric field correlations for water in highly hydrated crystals (2016)
- Vibrational models for a crystal with 36 water molecules in the unit cell (2015)
- Oxygen Vacancies versus Fluorine at CeO2(111) (2014)
- Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal (2014)
- Different structures give similar vibrational spectra (2013)
- Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2" (2013)
- Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2” (2013)
- A gold cyano complex in nitromethane (2012)
- The vibrating hydroxide ion in water (2011)
- Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystal (2010)
- Soft modes in strained and unstrained rutile TiO2 (2010)
- Anharmonic OH vibrations in Mg(OH)2 (brucite) (2009)
- Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa (2009)
- 2D calculation of anharmonic OH vibrations in a layered hydroxide crystal (2008)
- Pressure-induced OH frequency downshift in brucite (2008)
- Origin of the OH Vibrational Blue Shift in the LiOH Crystal (2008)
- Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K (2007)
- Oxygen Vacancy Clustering at the Ceria(111) surface
Conferences
- Chemistry of Complex Materials (2019)
- A material chemistry tool for generating two body potentials (2019)
- PiNN: A Python library for building atomic neural networks of molecules and materials (2019)
- Chemistry of Complex Materials (2017)
- OH (2017)
- Defect cluster at the CeO2(111) surface (2017)
- CO2 in water from experiment and calculations (2017)
- Fluorine clusters at CeO2(111) - A DFT+U and Monte Carlostudy (2017)
- COMP 376-Chemical approaches for making "inactive-conformation" kinase inhibitors (2008)
