Quantum mechanical single molecule partition function from path integral Monte Carlo simulations.
about
Entropic effects in large-scale Monte Carlo simulations.Anharmonic state counts and partition functions for molecules via classical phase space integrals in curvilinear coordinates.Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.Quantum partition functions of composite particles in a hydrogen-helium plasma via path integral Monte Carlo.Extrapolated high-order propagators for path integral Monte Carlo simulations.Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2reactionsPractical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
P2860
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P2860
Quantum mechanical single molecule partition function from path integral Monte Carlo simulations.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
@zh-my
2006年学术文章
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2006年學術文章
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name
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@en
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@nl
type
label
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@en
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@nl
prefLabel
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@en
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@nl
P2860
P356
P1476
Quantum mechanical single mole ...... egral Monte Carlo simulations.
@en
P2093
Cristian Predescu
Shaji Chempath
P2860
P304
P356
10.1063/1.2196885
P407
P577
2006-06-01T00:00:00Z