Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method J Enkovaara, C Rostgaard, JJ Mortensen, J Chen, M Dułak, L Ferrighi, ...
Journal of physics: Condensed matter 22 (25), 253202, 2010
2354 2010 The inhomogeneous structure of water at ambient conditions C Huang, KT Wikfeldt, T Tokushima, D Nordlund, Y Harada, U Bergmann, ...
Proceedings of the National Academy of Sciences 106 (36), 15214-15218, 2009
707 2009 Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice M Leetmaa, MP Ljungberg, A Lyubartsev, A Nilsson, LGM Pettersson
Journal of Electron Spectroscopy and Related Phenomena 177 (2-3), 135-157, 2010
184 2010 Diffraction and IR/Raman data do not prove tetrahedral water M Leetmaa, KT Wikfeldt, MP Ljungberg, M Odelius, J Swenson, A Nilsson, ...
The Journal of chemical physics 129 (8), 2008
119 2008 First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides JC Wojdeł, P Hermet, MP Ljungberg, P Ghosez, J Íñiguez
Journal of Physics: Condensed Matter 25 (30), 305401, 2013
117 2013 On the range of water structure models compatible with X-ray and neutron diffraction data KT Wikfeldt, M Leetmaa, MP Ljungberg, A Nilsson, LGM Pettersson
The Journal of Physical Chemistry B 113 (18), 6246-6255, 2009
99 2009 An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code MP Ljungberg, JJ Mortensen, LGM Pettersson
Journal of Electron Spectroscopy and Related Phenomena 184 (8-10), 427-439, 2011
86 2011 Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra? M Leetmaa, M Ljungberg, H Ogasawara, M Odelius, LÅ Näslund, ...
The Journal of chemical physics 125 (24), 2006
85 2006 Core level binding energies of functionalized and defective graphene T Susi, M Kaukonen, P Havu, MP Ljungberg, P Ayala, EI Kauppinen
Beilstein journal of nanotechnology 5 (1), 121-132, 2014
84 2014 Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum MP Ljungberg, LGM Pettersson, A Nilsson
The Journal of Chemical Physics 134 (4), 2011
57 2011 Resonant inelastic X-ray scattering of liquid water A Nilsson, T Tokushima, Y Horikawa, Y Harada, MP Ljungberg, S Shin, ...
Journal of Electron Spectroscopy and Related Phenomena 188, 84-100, 2013
53 2013 Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems MP Ljungberg, P Koval, F Ferrari, D Foerster, D Sanchez-Portal
Physical Review B 92 (7), 075422, 2015
51 2015 A phononic switch based on ferroelectric domain walls JA Seijas-Bellido, C Escorihuela-Sayalero, M Royo, MP Ljungberg, ...
Physical Review B 96 (14), 140101, 2017
46 2017 Calculation of the graphene C core level binding energy T Susi, DJ Mowbray, MP Ljungberg, P Ayala
Physical Review B 91 (8), 081401, 2015
46 2015 Reply to Soper et al.: Fluctuations in water around a bimodal distribution of local hydrogen-bonded structural motifs C Huang, KT Wikfeldt, T Tokushima, D Nordlund, Y Harada, U Bergmann, ...
Proceedings of the National Academy of Sciences 107 (12), E45-E45, 2010
46 2010 Semiclassical description of nuclear dynamics in x-ray emission of water MP Ljungberg, A Nilsson, LGM Pettersson
Physical Review B—Condensed Matter and Materials Physics 82 (24), 245115, 2010
41 2010 Complementarity between high-energy photoelectron and L-edge spectroscopy for probing the electronic structure of 5d transition metal catalysts T Anniyev, H Ogasawara, MP Ljungberg, KT Wikfeldt, JB MacNaughton, ...
Physical Chemistry Chemical Physics 12 (21), 5694-5700, 2010
31 2010 Assessment of density-functional tight-binding ionization potentials and electron affinities of molecules of interest for organic solar cells against first-principles GW … AAMHM Darghouth, ME Casida, W Taouali, K Alimi, MP Ljungberg, ...
Computation 3 (4), 616-656, 2015
26 2015 X-ray emission spectroscopy and density functional study of CO/Fe (100) J Gladh, H Öberg, J Li, MP Ljungberg, A Matsuda, H Ogasawara, ...
The Journal of Chemical Physics 136 (3), 2012
24 2012 Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol MP Ljungberg, I Zhovtobriukh, O Takahashi, LGM Pettersson
The Journal of Chemical Physics 146 (13), 2017
23 2017