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Range-separated Hybrid van der Waals Density Functionals to Describe Cu2O2-complexes,
(Frostenson, Feng, Hyldgaard, and Grönbeck) Chemical Physics Letters 856, 141589 (2024). |
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Quantifying Atomic Volume, Partial Charge, and Electronegativity in Condensed Phases,
(Racioppi, Hyldgaard, and Rahm) Journal of Physical Chemistry C 128, 4009 (2024). |
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A Density Functional Theory for the Average Electron Energy
(Racioppi, Lolur, Hyldgaard, and Rahm) Journal of Chemical Theory and Computation19, 799 (2023). |
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Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids,
and Surfaces (Shukla, Jiao, Lee, Schröder, Neaton, and Hyldgaard) Physical Review X 12, 041003 (2022); Open Access. |
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An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal-organic frameworks
(Lee, Hyldgaard, and Neaton) Journal Chemical Physics 156, 154113 (2022); Open Access. |
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Hard and soft materials: Putting consistent van der Waals density functional work
(Frostenson, Granhed, Shukla, Olsson, Schröder, and Hyldgaard) IOP Electronic Structure 4, 014001 (2022); Open Access. |
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vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
(Shukla, Jiao, Frostenson, and Hyldgaard) IOP Journal of Physics: Condensed Matter 34, 025902 (2022); Open Access. |
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BaZrO3 stability under pressure: The role of nonlocal exchange and correlation
(Granhed, Wahnström, and Hyldgaard) Physical Review B 101, 224105 (2020); Open Access. |
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Filter function of graphene oxide: Trapping perfluorinated molecules
(Barker, Fors, Lindgren, and Olesund, and Schröder) Journal of Chemical Physics 152, 024704 (2020); Open Access. |
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Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics
foundation
(Hyldgaard, Jiao, and Shukla) IOP Journal of Physics: Condensed Matter32, 393001 (2020); Open Access. |
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Unraveling the Ground-State Structure of BaZrO3 by Neutron Scattering Experiments and First-Principle Calculations
(Perrichon, Granhed, Romanelli, Piovano, Lindman, Hyldgaard, Wahnström, and Karlsson) Chemistry of Materials 32, 2824 (2020); Open Access. |
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Extent of Fock mixing for a hybrid van der Waals density functional?
(Jiao, Schröder ,and Hyldgaard) Journal of Chemical Physics 148, 194115 (2018); Open access. |
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Signatures of van der Waals binding: a coupling-constant scaling analysis
(Jiao, Schröder, and Hyldgaard) Physical Review B 97, 085115 (2018); Open access. Copyright (2017) by the American Physical Society. |
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libvdwxc: A library for exchange-correlatrion functionals in the vdW-DF family
(Hjort Larsen, Kuisma, Löfgren, Pouillon, Erhart, and Hyldgaard) IOP Modelling and Simulation in Materials Science and Engineering 25, 065004 (2017); Open access. |
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Ab initio and classical atomistic modelling of slip and twin boundaries in crystalline orthorhombic polyethylene,
(Olsson, Schröder, Hyldgaard, Kroon, Andreasson and Bergvall) Polymer 121, 234 (2017). |
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Finite-temperature properties of nonmagnetic transition metals:
Comparison of the performance of constraint-based semilocal and nonlocal functionals
, (Gharaee, Erhart, and Hyldgaard) Physical Review B 95, 085147 (2017); Open access. Copyright (2017) by the American Physical Society. |
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Assessment of two hybrid van der Waals density functionals for
covalent and noncovalent binding of molecules
, (Berland, Jiao, Lee, Rangel, Neaton, and Hyldgaard) Journal of Chemical Physics 146, 243106 (2017); Open access. |
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Involving High School Students in Computational Physics University
Research: Theory Calculations of Toluene Adsorbed on Graphene
(Ericsson, Husmark, Mathiesen, Sepahvand, Borck, Gunnarsson, Lydmark, and Schröder) PLOS ONE 11, e0159168 (2016). |
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Graphene oxide and adsorption of chloroform: A density functional study
(Kuisma, Hansson, Lindberg, Gillberg, Idh, and Schröder) Journal of Chemical Physics 144, 184704 (2016). |
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Microscopic origin of thermal conductivity reduction in disordered van der Waals solids
(Erhart, Hyldgaard, and Lindroth) Chemistry of Materials 27, 2824 (2015). |
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Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
(Thonhauser, Zuluaga, Arter, Berland, Schröder, and Hyldgaard) Physical Review Letter 115, 136402 (2015); Open access. Copyright (2015) by the American Physical Society. |
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Interpretation of van der Waals density functionals
(Berland, Schröder, and Hyldgaard) Physical Review B 90, 075148 (2014); Open access. Copyright (2014) by the American Physical Society. |
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Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
(Berland and Hyldgaard) Physical Review B 89, 035412 (2014); Open access. Copyright (2014) by the American Physical Society. |
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Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride
and graphene
(Berland and Hyldgaard) Physical Review B 87, 205421 (2013); Open access. Copyright (2013) by the American Physical Society. |
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Response of the Schockley surface-state to an external electrical
field: A density-functional theory study of Cu(111)
, (Berland, Einstein, Hyldgaard) Physical Review B 85, 035427 (2012). Copyright (2012) by the American Physical Society. |
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Stacking and band structure of van der Waals bonded graphane multilayers
, (Rohrer and Hyldgaard) Physical Review B 83, 165423 (2011). Copyright (2011) by the American Physical Society. |
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Polarization-balanced design of AlN/GaN heterostructures:
Applications to double-barrier structures
, (Berland, Andersson, and Hyldgaard) Physical Review B 84, 245313 (2011). Copyright (2011) by the American Physical Society. |
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A van der Waals density functional study of adenine on graphite: Single
molecular adsorption and overlayer binding
, (Berland, Chakarova-Käck, Cooper, Langreth, and Schröder) Journal of Physics:Condensed Matter 23, 135001 (2011). |
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Do two-dimensional "Noble Gas Atoms" Produce Molecular Honeycombs at
a Metal Surface,
(Wyrick, Kim, Sun, Cheng, Lu, Zhu, Berland, Kim, Rotenberg, M. Luo, Hyldgaard, Einstein, Bartels) Nano Letters 11, 2944 (2011). |
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Graphene Nanogab for Gate Tunable Quantum Coherent Single Molecule Electronics
, (Bergvall, Berland, Hyldgaard, Kubatkin, and Löfwander) Physical Review B 84, 155451 (2011). Copyright (2011) by the American Physical Society. |
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Evaluation of a density functional with account of van derWaals forces using experimental
data of H2 physisorption on Cu(111)
(Lee, Kelkkanen, Berland, Andersson, Langreth, Schröder, Lundqvist, and Hyldgaard) Physical Review B 84, 193408 (2011). Copyright (2011) by the American Physical Society. |
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Ab initio thermodynamics of deposition growth: surface terminations of CVD
titanium carbide and nitride, (Rohrer and Hyldgaard) Physical Review B 82, 045415 (2010). Copyright (2010) by American Physical Society. |
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Ab initio structure modelling of complex thin-film oxides:
thermodynamical stability of TiC/thin-film alumina, (Rohrer, Ruberto, and Hyldgaard) Journal of Physics: Condensed Matter 22, 015004 (2010). Copyright (2010) by IoP. (Also supplementary materials at the JPCM website and as a direct copy). |
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Structure and binding in crystals of cage-like molecules:
hexamine and platonic hydrocarbons, (Berland and Hyldgaard) Journal of Chemical Physics 132, 134705 (2010). |
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Role of van der Waals bonding in the layered oxide V2O5:
First-principles density-functional calculations, (Londero and Schröder) Physical Review B 82, 054116 (2010). Copyright (2010) by American Physical Society. |
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Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on
Cu(111),
(Berland, Einstein, and Hyldgaard) Physical Review B 80, 155431 (2009). Copyright (2009) by the American Physical Society. |
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Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results,
(Kleis, Schröder, and Hyldgaard) Physical Review B 77, 205422 (2008). Copyright (2008) by the American Physical Society. |
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