Kersti Hermansson

发表

Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10 1¯ 0)

Daniel Spångberg, Matti Hellström, Kersti Hermansson, 2015, J. Comput. Chem..

Ceria chemistry at the nanoscale: effect of the environment

Jolla Kullgren, Peter Broqvist, Kersti Hermansson, 2013, Optics & Photonics - Solar Energy + Applications.

Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

Chao Zhang, Kersti Hermansson, Yunqi Shao, 2020 .

Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures

Fabiana Arduini, Lorenzo Agosta, Kersti Hermansson, 2021 .

On the nature of blueshifting hydrogen bonds: Ab initio and density functional studies of several fluoroform complexes

Kersti Hermansson, K. Hermansson, L. Pejov, 2003 .

The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion–solvent potentials

Daniel Spångberg, Kersti Hermansson, K. Hermansson, 2004 .

Representation of Intermolecular Potential Functions by Neural Networks

Kersti Hermansson, Michael Probst, K. Hermansson, 1998 .

Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of reinforced concrete

Fabiana Arduini, Ilaria Cacciotti, Kersti Hermansson, 2019, Electrochemistry Communications.

A reactive force field (ReaxFF) for zinc oxide

Adri C. T. van Duin, Kersti Hermansson, David Raymand, 2008 .

A molecular dynamics study of MgO(111) slabs

Kersti Hermansson, K. Hermansson, M. Wójcik, 1997 .

Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.

Kersti Hermansson, David Raymand, William A Goddard, 2010, The journal of physical chemistry. A.

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.

Water adsorption on stepped ZnO surfaces from MD simulation

William A. Goddard, Daniel Spångberg, Adri C. T. van Duin, 2010 .

Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions.

Jörg Behler, Kersti Hermansson, Matti Hellström, 2019, Physical chemistry chemical physics : PCCP.

Surface binding energies of beryllium/tungsten alloys

Jan Urban, Kersti Hermansson, Ivan Sukuba, 2016 .

Optical properties of Mg-doped VO2: Absorption measurements and hybrid functional calculations

Claes-Göran Granqvist, Shuyi Li, Gunnar A. Niklasson, 2012 .

STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES OF A CRYSTALLINE HYDRATE FROM AB-INITIO PERIODIC HARTREE-FOCK CALCULATIONS

Cesare Pisani, Kersti Hermansson, Mauro Causà, 1994 .

Distorted five-fold coordination of Cu2+(aq) from a Car-Parrinello molecular dynamics simulation.

Daniel Spångberg, Kersti Hermansson, K. Hermansson, 2005, Physical chemistry chemical physics : PCCP.

Derivation and evaluation of a flexible SPC model for liquid water

Daniel Spångberg, Kersti Hermansson, K. Hermansson, 2004 .

X-ray charge densities and chemical bonding

Philip Coppens, Kersti Hermansson, K. Hermansson, 1997 .

Using MD snapshots in ab initio and DFT calculations: OH vibrations in the first hydration shell around Li+(aq).

Daniel Spångberg, Kersti Hermansson, K. Hermansson, 2005, The journal of physical chemistry. A.

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.

AB-INITIO STUDY OF COOPERATIVITY IN WATER CHAINS - BINDING-ENERGIES AND ANHARMONIC FREQUENCIES

Kersti Hermansson, Lars Ojamäe, L. Ojamäe, 1994 .