P. Mitev

发表

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

Jörg Behler, Jolla Kullgren, Kersti Hermansson, 2018, The Journal of chemical physics.

Soft modes in strained and unstrained rutile TiO2

K. Refson, K. Hermansson, P. Mitev, 2010 .

The vibrating hydroxide ion in water

K. Hermansson, P. Mitev, P. Bopp, 2011 .

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

K. Hermansson, P. Mitev, W. Briels, 2021, The journal of physical chemistry. B.

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

K. Hermansson, M. Probst, P. Mitev, 2012, Chemical physics letters.

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

T. Edvinsson, M. Pazoki, P. Mitev, 2018, Nano Energy.

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

K. Hermansson, P. Mitev, Grzegorz Gajewski, 2008 .

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

K. Hermansson, M. Probst, P. Mitev, 2009, The Journal of chemical physics.

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

K. Hermansson, P. Mitev, Grzegorz Gajewski, 2008, The Journal of chemical physics.

CO2 Hydration Shell Structure and Transformation.

D. Ben‐Amotz, K. Hermansson, P. Mitev, 2017, The journal of physical chemistry letters.

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

K. Hermansson, P. Mitev, Anik Sen, 2015 .

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

K. Hermansson, P. Mitev, D. Spångberg, 2017, The Journal of chemical physics.

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

W. Briels, K. Hermansson, P. Mitev, 2010, The Journal of chemical physics.

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

K. Hermansson, P. Mitev, Grzegorz Gajewski, 2009 .

Theoretical Estimation of the Solubility of Oxygen in Silicon Melt

Y. Waseda, P. Mitev, M. Saito, 2000 .

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

Y. Waseda, P. Mitev, M. Saito, 2002 .

Electronic, structural and thermodynamic properties of icosahedral free and supported Al clusters on Al surfaces from tight binding and classical molecular dynamics simulations

P. Mitev, Ch.E. Lekka, D. Papageorgiou, 2004 .

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

K. Hermansson, P. Mitev, I. Bakó, 2014, Physical chemistry chemical physics : PCCP.

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

J. Kullgren, P. Mitev, L. Österlund, 2018, Surface Science.

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

Yunqi Shao, M. Hellström, P. Mitev, 2019, J. Chem. Inf. Model..

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

W. Briels, K. Hermansson, P. Mitev, 2018, Physical chemistry chemical physics : PCCP.

Embedded atom method potentials employing a faithful density representation

E. Kaxiras, P. Mitev, P. Mitev, 2007 .

Effective Pair Potentials of Liquid Silicon and Gallium Estimate from Experimental Structure Factor Data

Y. Waseda, P. Mitev, 2002 .

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

Y. Waseda, P. Mitev, M. Saito, 2002 .

Theoretical Estimation of Diffusion Coefficients of Impurities in Silicon Melt

Y. Waseda, P. Mitev, M. Saito, 2000 .

Effective Pair Potentials of Molten AgBr Estimated from Experimental Partial Structure Factors

Y. Waseda, P. Mitev, M. Saito, 2001 .

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

Y. Waseda, P. Mitev, M. Saito, 2001 .

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

Jolla Kullgren, Christof Köhler, Peter Broqvist, 2021, Comput. Phys. Commun..

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

Hans Ågren, Kaline Coutinho, Kersti Hermansson, 2013, The Journal of chemical physics.

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

K. Hermansson, P. Mitev, P. Broqvist, 2018, Journal of chemical theory and computation.

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

K. Hermansson, P. Mitev, 2007 .

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

K. Hermansson, P. Mitev, J. Boily, 2015, Physical chemistry chemical physics : PCCP.

Oxygen vacancies versus fluorine at CeO2(111): a case of mistaken identity?

W. Briels, K. Hermansson, J. Kullgren, 2014, Physical review letters.

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

K. Hermansson, P. Mitev, D. Spångberg, 2017, The Journal of chemical physics.