SCOPUS 정보 검색 플랫폼

Volumn 132, Issue 19, 2010, Pages

Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

(6) Cauët, Emilie a Bogatko, Stuart a Weare, John H a Fulton, John L b Schenter, Gregory K b Bylaska, Eric J b

a UNIVERSITY OF CALIFORNIA (United States)

b PACIFIC NORTHWEST NATIONAL LABORATORY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; BONDING PATTERNS; BULK WATER; CLASSICAL MOLECULAR DYNAMICS; EFFECTIVE MASS; ELECTRONIC STRUCTURE CALCULATIONS; EXAFS; EXAFS DATA; EXCHANGE DYNAMICS; EXPERIMENTAL OBSERVATION; EXTENDED X-RAY ABSORPTION FINE STRUCTURE SPECTRUM; FIRST HYDRATION SHELL; H-BOND STRUCTURES; HYDRATION SHELL; HYDRATION STRUCTURE; OCTAHEDRAL STRUCTURES; PARTICLE SIMULATIONS; PLANE-WAVE BASIS SET; QUANTUM DESCRIPTION; QUANTUM MECHANICAL REGIONS; REPARAMETRIZATION; SIX WATER MOLECULES; STRUCTURE AND DYNAMICS; TETRAHEDRAL STRUCTURES; TIME STEP; VALENCE SHELLS; WATER MOLECULE; WATER TRANSFERS; WATER-WATER; WATER-WATER INTERACTIONS; X RAY DATA;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXPERIMENTS; HYDRATION; IONS; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; SHELLS (STRUCTURES); ZINC;

DYNAMICS;

ION; WATER; ZINC;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

IONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; WATER; ZINC;

EID: 77952980869 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3421542 Document Type: Article

Times cited : (93)

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