Publications by authors named "Daniel Spangberg"

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Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).
Getachew G Kebede, Daniel Spångberg, Pavlin D Mitev, Peter Broqvist, Kersti Hermansson

J Chem Phys· February 2017

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Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0).
Matti Hellström, Daniel Spångberg, Kersti Hermansson

J Comput Chem· December 2015

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Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2O as an example.
Carsten Müller, Daniel Spångberg

J Comput Chem· July 2015

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An efficient and extensible format, library, and API for binary trajectory data from molecular simulations.
Magnus Lundborg, Rossen Apostolov, Daniel Spångberg, Anders Gärdenäs, David van der Spoel

J Comput Chem· January 2014

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Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study.
Matti Hellström, Daniel Spångberg, Kersti Hermansson, Peter Broqvist

J Chem Theory Comput· November 2013

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Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field.
Jonàs Sala, Elvira Guàrdia, Jordi Martí, Daniel Spångberg, Marco Masia

J Chem Phys· February 2012

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Trajectory NG: portable, compressed, general molecular dynamics trajectories.
Daniel Spångberg, Daniel S D Larsson, David van der Spoel

J Mol Model· October 2011

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Cations strongly reduce electron-hopping rates in aqueous solutions.
Niklas Ottosson, Michael Odelius, Daniel Spångberg, Wandared Pokapanich, Mattias Svanqvist

J Am Chem Soc· August 2011

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Structure and dynamics of water dangling OH bonds in hydrophobic hydration shells. Comparison of simulation and experiment.
Jill Tomlinson-Phillips, Joel Davis, Dor Ben-Amotz, Daniel Spångberg, Ljupčo Pejov

J Phys Chem A· June 2011

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On the origins of core-electron chemical shifts of small biomolecules in aqueous solution: insights from photoemission and ab initio calculations of glycine(aq).
Niklas Ottosson, Knut J Børve, Daniel Spångberg, Henrik Bergersen, Leif J Sæthre

J Am Chem Soc· March 2011

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Sequential penning ionization: harvesting energy with ions.
Harald Schöbel, Peter Bartl, Christian Leidlmair, Matthias Daxner, Samuel Zöttl

Phys Rev Lett· December 2010

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Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K.
Ljupčo Pejov, Daniel Spångberg, Kersti Hermansson

J Chem Phys· November 2010

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OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
Sami Amira, Daniel Spångberg, Kersti Hermansson

J Chem Phys· March 2006

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Distorted five-fold coordination of Cu2+(aq) from a Car-Parrinello molecular dynamics simulation.
Sami Amira, Daniel Spångberg, Kersti Hermansson

Phys Chem Chem Phys· August 2005

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Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).
Sami Amira, Daniel Spångberg, Viktor Zelin, Michael Probst, Kersti Hermansson

J Phys Chem B· July 2005

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Using MD snapshots in ab initio and DFT calculations: OH vibrations in the first hydration shell around Li+(aq).
Ljupco Pejov, Daniel Spångberg, Kersti Hermansson

J Phys Chem A· June 2005

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Many-body potentials for aqueous Li(+), Na(+), Mg(2+), and Al(3+): comparison of effective three-body potentials and polarizable models.
Daniel Spångberg, Kersti Hermansson

J Chem Phys· March 2004

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