Blue-shifting hydrogen bonds K Hermansson
The Journal of Physical Chemistry A 106 (18), 4695-4702, 2002
515 2002 Atomic and electronic structure of unreduced and reduced Z Yang, TK Woo, M Baudin, K Hermansson
The Journal of chemical physics 120 (16), 7741-7749, 2004
442 2004 Tuning LDA+ U for electron localization and structure at oxygen vacancies in ceria CWM Castleton, J Kullgren, K Hermansson
The Journal of chemical physics 127 (24), 2007
425 2007 Surface properties of NV Skorodumova, M Baudin, K Hermansson
Physical Review B 69 (7), 075401, 2004
397 2004 Hydration of the calcium ion. An EXAFS, large-angle X-ray scattering, and molecular dynamics simulation study F Jalilehvand, D Spångberg, P Lindqvist-Reis, K Hermansson, I Persson, ...
Journal of the American Chemical Society 123 (3), 431-441, 2001
388 2001 Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases ACT Van Duin, VS Bryantsev, MS Diallo, WA Goddard, O Rahaman, ...
The Journal of Physical Chemistry A 114 (35), 9507-9514, 2010
207 2010 A reactive force field (ReaxFF) for zinc oxide D Raymand, ACT Van Duin, M Baudin, K Hermansson
Surface science 602 (5), 1020-1031, 2008
194 2008 Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study Z Yang, TK Woo, K Hermansson
The Journal of chemical physics 124 (22), 2006
190 2006 Contact ion pair formation and ether oxygen coordination in the polymer electrolytes M [N (CF3SO2) 2] 2PEOn for M= Mg, Ca, Sr and Ba A Bakker, S Gejji, J Lindgren, K Hermansson, MM Probst
Polymer 36 (23), 4371-4378, 1995
187 1995 Water adsorption on stepped ZnO surfaces from MD simulation D Raymand, ACT van Duin, D Spångberg, WA Goddard III, ...
Surface science 604 (9-10), 741-752, 2010
185 2010 Ab initio study of cooperativity in water chains: Binding energies and anharmonic frequencies L Ojamaee, K Hermansson
The Journal of Physical Chemistry 98 (16), 4271-4282, 1994
181 1994 Dynamics, structure and energetics of the (111),(011) and (001) surfaces of ceria M Baudin, M Wójcik, K Hermansson
Surface science 468 (1-3), 51-61, 2000
166 2000 Representation of intermolecular potential functions by neural networks H Gassner, M Probst, A Lauenstein, K Hermansson
The Journal of Physical Chemistry A 102 (24), 4596-4605, 1998
158 1998 Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations Z Yang, TK Woo, K Hermansson
Chemical physics letters 396 (4-6), 384-392, 2004
152 2004 Oxygen vacancy formation energy in Pd-doped ceria: A DFT+ U study Z Yang, G Luo, Z Lu, K Hermansson
The Journal of chemical physics 127 (7), 2007
148 2007 A roadmap for transforming research to invent the batteries of the future designed within the european large scale research initiative battery 2030+ J Amici, P Asinari, E Ayerbe, P Barboux, P Bayle‐Guillemaud, RJ Behm, ...
Advanced energy materials 12 (17), 2102785, 2022
145 2022 On the nature of blueshifting hydrogen bonds: ab initio and density functional studies of several fluoroform complexes L Pejov, K Hermansson
The Journal of chemical physics 119 (1), 313-324, 2003
139 2003 Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO2 (111) Z Yang, B He, Z Lu, K Hermansson
The Journal of Physical Chemistry C 114 (10), 4486-4494, 2010
134 2010 Many-body potentials for aqueous D Spångberg, K Hermansson
The Journal of chemical physics 120 (10), 4829-4843, 2004
120 2004 Ab initio vibrational frequencies of the triflate ion,(CF3SO3)- SP Gejji, K Hermansson, J Lindgren
The Journal of Physical Chemistry 97 (15), 3712-3715, 1993
117 1993 