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First and second hydration shell of Ni2+ studied by molecular dynamics simulations. / Egorov, Andrei V.; Komolkin, Andrei V.; Lyubartsev, Alexander P.; Laaksonen, Aatto.

In: Theoretical Chemistry Accounts, Vol. 115, No. 2-3, 01.03.2006, p. 170-176.

Research output: Contribution to journal › Article › peer-review

Harvard

Egorov, AV, Komolkin, AV, Lyubartsev, AP & Laaksonen, A 2006, 'First and second hydration shell of Ni2+ studied by molecular dynamics simulations', Theoretical Chemistry Accounts, vol. 115, no. 2-3, pp. 170-176. https://doi.org/10.1007/s00214-005-0050-8

APA

Egorov, A. V., Komolkin, A. V., Lyubartsev, A. P., & Laaksonen, A. (2006). First and second hydration shell of Ni2+ studied by molecular dynamics simulations. Theoretical Chemistry Accounts, 115(2-3), 170-176. https://doi.org/10.1007/s00214-005-0050-8

Vancouver

Egorov AV, Komolkin AV, Lyubartsev AP, Laaksonen A. First and second hydration shell of Ni2+ studied by molecular dynamics simulations. Theoretical Chemistry Accounts. 2006 Mar 1;115(2-3):170-176. https://doi.org/10.1007/s00214-005-0050-8

Author

Egorov, Andrei V. ; Komolkin, Andrei V. ; Lyubartsev, Alexander P. ; Laaksonen, Aatto. / First and second hydration shell of Ni2+ studied by molecular dynamics simulations. In: Theoretical Chemistry Accounts. 2006 ; Vol. 115, No. 2-3. pp. 170-176.

BibTeX

@article{0b9aad6f44054c55a118486bc0af99da,
title = "First and second hydration shell of Ni2+ studied by molecular dynamics simulations",
abstract = "Molecular dynamics simulations of a Ni2+ ion in water have been carried out to investigate the structure and dynamics of water molecules around the nickel, extending the analysis to the second hydration shell. The structural parameters as well as the motions of water molecules in various sub-structures of the solution have been evaluated giving a detailed picture of the motional modes of water molecules.",
keywords = "Hydration, Molecular dynamics simulation, Nickel cation",
author = "Egorov, {Andrei V.} and Komolkin, {Andrei V.} and Lyubartsev, {Alexander P.} and Aatto Laaksonen",
year = "2006",
month = mar,
day = "1",
doi = "10.1007/s00214-005-0050-8",
language = "English",
volume = "115",
pages = "170--176",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer Nature",
number = "2-3",

}

RIS

TY - JOUR

T1 - First and second hydration shell of Ni2+ studied by molecular dynamics simulations

AU - Egorov, Andrei V.

AU - Komolkin, Andrei V.

AU - Lyubartsev, Alexander P.

AU - Laaksonen, Aatto

PY - 2006/3/1

Y1 - 2006/3/1

N2 - Molecular dynamics simulations of a Ni2+ ion in water have been carried out to investigate the structure and dynamics of water molecules around the nickel, extending the analysis to the second hydration shell. The structural parameters as well as the motions of water molecules in various sub-structures of the solution have been evaluated giving a detailed picture of the motional modes of water molecules.

AB - Molecular dynamics simulations of a Ni2+ ion in water have been carried out to investigate the structure and dynamics of water molecules around the nickel, extending the analysis to the second hydration shell. The structural parameters as well as the motions of water molecules in various sub-structures of the solution have been evaluated giving a detailed picture of the motional modes of water molecules.

KW - Hydration

KW - Molecular dynamics simulation

KW - Nickel cation

UR - http://www.scopus.com/inward/record.url?scp=33644782681&partnerID=8YFLogxK

U2 - 10.1007/s00214-005-0050-8

DO - 10.1007/s00214-005-0050-8

M3 - Article

AN - SCOPUS:33644782681

VL - 115

SP - 170

EP - 176

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 2-3

ER -

ID: 51951838