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Mareš, Jiří, Vaara, Juha (2014) Solvation structure and dynamics of Ni2+(aq) from a polarizable force field. Chemical Physics, 443. 112-122 doi:10.1016/j.chemphys.2014.09.008

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Reference TypeJournal (article/letter/editorial)
TitleSolvation structure and dynamics of Ni2+(aq) from a polarizable force field
JournalChemical Physics
AuthorsMareš, JiříAuthor
Vaara, JuhaAuthor
Year2014 (October)Volume443
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2014.09.008Search in ResearchGate
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Mindat Ref. ID5963824Long-form Identifiermindat:1:5:5963824:9
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Full ReferenceMareš, Jiří, Vaara, Juha (2014) Solvation structure and dynamics of Ni2+(aq) from a polarizable force field. Chemical Physics, 443. 112-122 doi:10.1016/j.chemphys.2014.09.008
Plain TextMareš, Jiří, Vaara, Juha (2014) Solvation structure and dynamics of Ni2+(aq) from a polarizable force field. Chemical Physics, 443. 112-122 doi:10.1016/j.chemphys.2014.09.008
In(n.d.) Chemical Physics Vol. 443. Elsevier BV

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Rantaharju, Jyrki, Mareš, Jiří, Vaara, Juha (2014) Spin dynamics simulation of electron spin relaxation in Ni2 +(aq). The Journal of Chemical Physics, 141 (1). 14109pp. doi:10.1063/1.4885050
Peuravaara, Petri, Karjalainen, Jouni, Zhu, Jianfeng, Mareš, Jiří, Lantto, Perttu, Vaara, Juha (2018) Chemical shift extremum of 129Xe(aq) reveals details of hydrophobic solvation. Scientific Reports, 8. doi:10.1038/s41598-018-25418-4
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Mohan, Megha, Andersen, Anders B. A., Mareš, Jiří, Jensen, Nicholai Daugaard, Nielsen, Ulla Gro, Vaara, Juha (2023) Unravelling the effect of paramagnetic Ni2+ on the 13C NMR shift tensor for carbonate in Mg2−xNixAl layered double hydroxides by quantum-chemical computations. Physical Chemistry Chemical Physics, 25 (35) 24081-24096 doi:10.1039/d3cp03053a
Hilla, Perttu; Vaara, Juha (2025) Multiscale modelling of nuclear magnetisation dynamics: spin relaxation, polarisation transfer and chemical exchange in 129Xe@cryptophane(aq) structures. Physical Chemistry Chemical Physics, 27 (21). doi:10.1039/d5cp00984g
Hanni, Matti, Lantto, Perttu, Repiský, Michal, Mareš, Jiří, Saam, Brian, Vaara, Juha (2017) Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization. Physical Review A, 95 (3). doi:10.1103/physreva.95.032509
Benda, Ladislav, Mareš, Jiří, Ravera, Enrico, Parigi, Giacomo, Luchinat, Claudio, Kaupp, Martin, Vaara, Juha (2016) Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles. Angewandte Chemie, 128 (47). 14933-14937 doi:10.1002/ange.201608829
Benda, Ladislav, Mareš, Jiří, Ravera, Enrico, Parigi, Giacomo, Luchinat, Claudio, Kaupp, Martin, Vaara, Juha (2016) Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles. Angewandte Chemie International Edition, 55 (47). 14713-14717 doi:10.1002/anie.201608829
Piquemal, Jean-Philip, Perera, Lalith, Cisneros, G. Andrés, Ren, Pengyu, Pedersen, Lee G., Darden, Thomas A. (2006) Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure. The Journal of Chemical Physics, 125 (5). 54511pp. doi:10.1063/1.2234774
Yang, Pei-Kun (2014) Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy. Chemical Physics, 443. 93-106 doi:10.1016/j.chemphys.2014.09.006
Zeng, Yongping, Wang, Chunfeng, Zhang, Xiaobin, Ju, Shengui (2014) Solvation structure and dynamics of Li+ ion in liquid water, methanol and ethanol: A comparison study. Chemical Physics, 433. 89-97 doi:10.1016/j.chemphys.2014.02.006
 
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