| Blue-shifting hydrogen bonds K Hermansson The Journal of Physical Chemistry A 106 (18), 4695-4702, 2002 | 507 | 2002 |
| Atomic and electronic structure of unreduced and reduced surfaces: A first-principles study Z Yang, TK Woo, M Baudin, K Hermansson The Journal of chemical physics 120 (16), 7741-7749, 2004 | 429 | 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 | 400 | 2007 |
| Surface properties of from first principles NV Skorodumova, M Baudin, K Hermansson Physical Review B 69 (7), 075401, 2004 | 376 | 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 | 370 | 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 | 194 | 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 | 190 | 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 | 184 | 2006 |
| 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 | 174 | 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 | 174 | 1994 |
| 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 | 170 | 1995 |
| 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 | 162 | 2000 |
| 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 | 147 | 2004 |
| 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 | 143 | 1998 |
| 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 | 135 | 2003 |
| 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 | 134 | 2007 |
| 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 | 127 | 2010 |
| Many-body potentials for aqueous and Comparison of effective three-body potentials and polarizable models D Spångberg, K Hermansson The Journal of chemical physics 120 (10), 4829-4843, 2004 | 118 | 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 | 113 | 1993 |
| Electric‐field effects on the OH vibrational frequency and infrared absorption intensity for water K Hermansson The Journal of chemical physics 99 (2), 861-868, 1993 | 111 | 1993 |
