Influence of water on anharmonicity, stability, and vibrational energy distribution of hydrogen-bonded adducts in atmospheric reactions: case study of the OH + isoprene reaction intermediate using ab initio molecular dynamics.
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Staying hydrated: the molecular journey of gaseous sulfur dioxide to a water surface.Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3.A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues.Location of protons in N-H···N hydrogen-bonded systems: a theoretical study on intramolecular pyridine-dihydropyridine and pyridine-pyridinium pairs.
P2860
Influence of water on anharmonicity, stability, and vibrational energy distribution of hydrogen-bonded adducts in atmospheric reactions: case study of the OH + isoprene reaction intermediate using ab initio molecular dynamics.
description
2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
@zh-cn
2011年学术文章
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2011年学术文章
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2011年学术文章
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2011年學術文章
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2011年學術文章
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name
Influence of water on anharmon ...... ab initio molecular dynamics.
@en
Influence of water on anharmon ...... ab initio molecular dynamics.
@nl
type
label
Influence of water on anharmon ...... ab initio molecular dynamics.
@en
Influence of water on anharmon ...... ab initio molecular dynamics.
@nl
prefLabel
Influence of water on anharmon ...... ab initio molecular dynamics.
@en
Influence of water on anharmon ...... ab initio molecular dynamics.
@nl
P2093
P356
P1476
Influence of water on anharmon ...... ab initio molecular dynamics.
@en
P2093
Alexander B Pacheco
Prasad Phatak
Scott M Dietrick
P304
P356
10.1021/JP204511V
P407
P577
2011-12-27T00:00:00Z