Chalmers University of Technology

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Per Hyldgaard

Showing 101 publications

2024

Range-separated hybrid van der Waals density functionals to describe Cu2O2-complexes

Carl Mikael Frostenson, Yingxin Feng, Per Hyldgaard et al
Chemical Physics Letters
Journal article
2024

Quantifying Atomic Volume, Partial Charge, and Electronegativity in Condensed Phases

Stefano Racioppi, Per Hyldgaard, Martin Rahm
Journal of Physical Chemistry C (9), p. 4009-4017
Journal article
2024

Polyvinyl fluoride: Predicting polarization in a complex soft matter system

Carl Mikael Frostenson, P. Olsson, Per Hyldgaard
Physical Review Materials (11)
Journal article
2023

A Density Functional Theory for the Average Electron Energy

Stefano Racioppi, Phalgun Lolur, Per Hyldgaard et al
Journal of Chemical Theory and Computation (3), p. 799-807
Journal article
2022

VdW-DF-ahcx: A range-separated van der Waals density functional hybrid

Vivekanand Shukla, Yang Jiao, Carl Mikael Frostenson et al
Journal of Physics Condensed Matter (2)
Journal article
2022

Stability of and conduction in single-walled Si2BN nanotubes

Deobrat Singh, Vivekanand Shukla, Nabil Khossossi et al
Physical Review Materials (11)
Journal article
2022

Hard and soft materials: Putting consistent van der Waals density functionals to work

Carl Mikael Frostenson, Erik Jedvik Granhed, Vivekanand Shukla et al
Electronic Structure (1)
Journal article
2022

An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal-organic frameworks

Jung Hoon Lee, Per Hyldgaard, J. B. Neaton
Journal of Chemical Physics (15), p. 154113-
Journal article
2022

Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces

Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee et al
Physical Review X (4)
Journal article
2020

Unraveling the ground-state structure of BaZrO3 by neutron scattering experiments and first-principle calculations

Adrien Perrichon, Erik Jedvik Granhed, Giovanni Romanelli et al
Chemistry of Materials (7), p. 2824-2835
Journal article
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Publications for Chalmers University of Technology

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