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Structure and dynamics of water dangling OH bonds in hydrophobic hydration shells. Comparison of simulation and experiment.
Tomlinson-Phillips J, Davis J, Ben-Amotz D, Spångberg D, Pejov L, Hermansson K. Tomlinson-Phillips J, et al. Among authors: hermansson k. J Phys Chem A. 2011 Jun 16;115(23):6177-83. doi: 10.1021/jp111346s. Epub 2011 Mar 17. J Phys Chem A. 2011. PMID: 21413757
Distorted five-fold coordination of Cu2+(aq) from a Car-Parrinello molecular dynamics simulation.
Amira S, Spångberg D, Hermansson K. Amira S, et al. Among authors: hermansson k. Phys Chem Chem Phys. 2005 Aug 7;7(15):2874-80. doi: 10.1039/b502427g. Epub 2005 Jul 4. Phys Chem Chem Phys. 2005. PMID: 16189606
Influence of substrate dynamics on CO-MgO(001) bonding--using molecular dynamics snapshots in quantum-chemical calculations.
Herschend B, Baudin M, Hermansson K. Herschend B, et al. Among authors: hermansson k. J Phys Chem B. 2006 Mar 23;110(11):5473-9. doi: 10.1021/jp0538262. J Phys Chem B. 2006. PMID: 16539485
Combined molecular dynamics (MD) and quantum mechanics (QM) calculations have been performed for CO adsorbed on MgO(001) at 50 K. ...Using this simple linear expression, the distribution of adsorption energies for CO above the Mg(2+) sites on the MgO(001) surface at 50, 80 …
Combined molecular dynamics (MD) and quantum mechanics (QM) calculations have been performed for CO adsorbed on MgO(001) at 50 K. ... …
OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
Amira S, Spångberg D, Hermansson K. Amira S, et al. Among authors: hermansson k. J Chem Phys. 2006 Mar 14;124(10):104501. doi: 10.1063/1.2131062. J Chem Phys. 2006. PMID: 16542082
Using MD snapshots in ab initio and DFT calculations: OH vibrations in the first hydration shell around Li+(aq).
Pejov L, Spångberg D, Hermansson K. Pejov L, et al. Among authors: hermansson k. J Phys Chem A. 2005 Jun 16;109(23):5144-52. doi: 10.1021/jp047395j. J Phys Chem A. 2005. PMID: 16833869
Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).
Amira S, Spångberg D, Zelin V, Probst M, Hermansson K. Amira S, et al. Among authors: hermansson k. J Phys Chem B. 2005 Jul 28;109(29):14235-42. doi: 10.1021/jp050186u. J Phys Chem B. 2005. PMID: 16852787
Origin of the OH vibrational blue shift in the LiOH crystal.
Hermansson K, Gajewski G, Mitev PD. Hermansson K, et al. J Phys Chem A. 2008 Dec 25;112(51):13487-94. doi: 10.1021/jp802426d. J Phys Chem A. 2008. PMID: 19032051
Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.
van Duin AC, Bryantsev VS, Diallo MS, Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K. van Duin AC, et al. Among authors: hermansson k. J Phys Chem A. 2010 Sep 9;114(35):9507-14. doi: 10.1021/jp102272z. J Phys Chem A. 2010. PMID: 20707333 Free PMC article.
Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K.
Pejov L, Spångberg D, Hermansson K. Pejov L, et al. Among authors: hermansson k. J Chem Phys. 2010 Nov 7;133(17):174513. doi: 10.1063/1.3460261. J Chem Phys. 2010. PMID: 21054057
Different structures give similar vibrational spectra: the case of OH- in aqueous solution.
Mitev PD, Bopp PA, Petreska J, Coutinho K, Ågren H, Pejov L, Hermansson K. Mitev PD, et al. Among authors: hermansson k. J Chem Phys. 2013 Feb 14;138(6):064503. doi: 10.1063/1.4775589. J Chem Phys. 2013. PMID: 23425475
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