Simulations of X-ray absorption spectra: the effect of the solvent.

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Solvation dynamics monitored by combined X-ray spectroscopies and scattering: photoinduced spin transition in aqueous [Fe(bpy)3](2+).

P2860

Q43605546-12F09E00-FA70-4E2A-8052-FC11E97C1EBE

P2860

Simulations of X-ray absorption spectra: the effect of the solvent.

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2012 nî lūn-bûn

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2012年の論文

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2012年学术文章

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2012年学术文章

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2012年学术文章

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2012年學術文章

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Simulations of X-ray absorption spectra: the effect of the solvent.

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Simulations of X-ray absorption spectra: the effect of the solvent.

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Simulations of X-ray absorption spectra: the effect of the solvent.

@en

Simulations of X-ray absorption spectra: the effect of the solvent.

@nl

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Simulations of X-ray absorption spectra: the effect of the solvent.

@en

Simulations of X-ray absorption spectra: the effect of the solvent.

@nl

P1476

Simulations of X-ray absorption spectra: the effect of the solvent

@en

P2093

Ivano Tavernelli

http://www.w3.org/2001/XMLSchema#string

Majed Chergui

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Rafael Abela

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Ursula Rothlisberger

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P2860

Theoretical approaches to x-ray absorption fine structure

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Density-functional exchange-energy approximation with correct asymptotic behavior

Electronic and molecular structure of photoexcited [Ru(II)(bpy)3]2+ probed by picosecond X-ray absorption spectroscopy.

Molecular structural dynamics probed by ultrafast X-ray absorption spectroscopy.

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

Progress and challenges in the theory and interpretation of X-ray spectra.

The role and perspective of ab initio molecular dynamics in the study of biological systems.

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.

QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.

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9444-9450

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scholarly article

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10.1039/C2CP24080G

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P407

English

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http://www.w3.org/2001/XMLSchema#string

P478

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Thomas J. Penfold

Basile F E Curchod

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2012-05-29T00:00:00Z

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P698

22644432

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Simulations of X-ray absorption spectra: the effect of the solvent.

about

P2860

P2860

Simulations of X-ray absorption spectra: the effect of the solvent.

description

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type

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P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698