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Entries: 1-10  
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Methanol synthesis on ZnO(0001).II. Structure, energetics, and vibrational signature of reaction intermediates
Authors: Kiss, J.; Frenzel, J.; Meyer, B.; Marx, D.
Date of Publication (YYYY-MM-DD): 2013-07-28
Title of Journal: Journal of Chemical Physics
Volume: 139
Issue / Number: 4
Start Page: 044705-1
End Page: 044705-17
Sequence Number of Article: 044705
Document Type: Article
ID: 671336.0
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
Authors: Böckmann, M.; Marx, D.; Peter, Christine; Delle Site, Luigi; Kremer, Kurt; Doltsinis, N. L.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Physical Chemistry Chemical Physics
Volume: 13
Issue / Number: 17
Start Page: 7604
End Page: 7621
Document Type: Article
ID: 562842.0
Atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals
Authors: Böckmann, M.; Peter, C.; Delle Site, Luigi; Doltsinis, N. L.; Kremer, Kurt; Marx, D.
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Journal of Chemical Theory and Computation
Volume: 3
Issue / Number: 5
Start Page: 1789
End Page: 1802
Document Type: Article
ID: 320803.0
Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+
Authors: Knoll, L.; Vager, Z.; Marx, D.
Date of Publication (YYYY-MM-DD): 2003-02
Title of Journal: Physical Review A
Volume: 67
Issue / Number: 2
Start Page: 022506
End Page: 022506
Sequence Number of Article: 022506
Document Type: Article
ID: 29227.0
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
Authors: Tuckerman, M. E.; Marx, D.; Parrinello, M.
Date of Publication (YYYY-MM-DD): 2002
Title of Journal: Nature
Volume: 417
Issue / Number: 6892
Start Page: 925
End Page: 929
Document Type: Article
ID: 7273.0
Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics
Authors: Krüger, D.; Fuchs, H.; Rousseau, R.; Marx, D.; Parrinello, M.
Date of Publication (YYYY-MM-DD): 2001
Title of Journal: Journal of Chemical Physics
Volume: 115
Start Page: 4776
End Page: 4786
Document Type: Article
ID: 182545.0
Solvated excess protons in water: quantum effects on the hydration structure
Authors: Marx, D.; Tuckerman, M. E.; Parrinello, M.
Date of Publication (YYYY-MM-DD): 2000
Title of Journal: Journal of Physics: Condensed Matter
Volume: 12
Start Page: A 153
End Page: A 159
Document Type: Article
ID: 181663.0
Solvation of radical cations in water-reactive or unreactive solvation?
Authors: Mohr, M.; Marx, D.; Parrinello, M.; Zipse, H.
Date of Publication (YYYY-MM-DD): 2000
Title of Journal: Chemistry - A European Journal
Volume: 6
Start Page: 4009
End Page: 4015
Document Type: Article
ID: 181673.0
The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Aun+CH3OH and AunCH3OH
Authors: Rousseau, R.; Marx, D.
Date of Publication (YYYY-MM-DD): 2000
Title of Journal: Journal of Chemical Physics
Volume: 112
Start Page: 761
End Page: 769
Document Type: Article
ID: 181822.0
Ab initio liquids: Simulating liquids based on first principles.
Authors: Marx, D.
Date of Publication (YYYY-MM-DD): 1999
Title of Journal: NATO Science Series C
Volume: 529
Start Page: 439
End Page: 457
Document Type: Article
ID: 180909.0
Entries: 1-10  
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