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Entries: 1-10  
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Tautomers of extended reduced pyrazinacenes: a density-functional-theory based study
Authors: Scipioni, R.; Hill, J. P.; Richards, G. J.; Boero, M.; Mori, T.; Ariga, K.; Ohno, T.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Physical Chemistry Chemical Physics
Volume: 13
Issue / Number: 6
Start Page: 2145
End Page: 2150
Document Type: Article
ID: 535396.0
The initiation mechanisms for surface hydrosilylation with 1-alkenes
Authors: Lee, M. V.; Scipioni, R.; Boero, M.; Silvestrelli, P. L.; Ariga, K.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Physical Chemistry Chemical Physics
Volume: 13
Issue / Number: 11
Start Page: 4862
End Page: 4867
Document Type: Article
ID: 551275.0
Thermal behavior of Si-doped fullerenes vs their structural stability at T=0 K: A density functional study
Authors: Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Chemical Physics Letters
Volume: 510
Issue / Number: 1-3
Start Page: 14
End Page: 17
Document Type: Article
ID: 569877.0
Tautomerism in Reduced Pyrazinacenes
Authors: Scipioni, R.; Boero, M.; Richards, G. J.; Hill, J. P.; Ohno, T.; Mori, T.; Ariga, K.
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Journal of Chemical Theory and Computation
Volume: 6
Issue / Number: 2
Start Page: 517
End Page: 525
Document Type: Article
ID: 464554.0
Investigation of the Mechanism of Adsorption of beta-Nicotinamide Adenine Dinucleotide on Single-Walled Carbon Nanotubes
Authors: Scipioni, R.; Pumera, M.; Boero, M.; Miyahara, Y.; Ohno, T.
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Journal of Physical Chemistry Letters
Volume: 1
Issue / Number: 1
Start Page: 122
End Page: 125
Document Type: Article
ID: 475853.0
A first principles exploration of a variety of active surfaces and catalytic sites in Ziegler-Natta heterogeneous catalysis
Authors: Boero, M.; Parrinello, M.; Weiss, H.; Huffer, S.
Date of Publication (YYYY-MM-DD): 2001
Title of Journal: The Journal of Physical Chemistry A
Volume: 105
Start Page: 5096
End Page: 5105
Document Type: Article
ID: 182319.0
Car-Parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis
Authors: Weiss, H.; Boero, M.; Parrinello, M.
Date of Publication (YYYY-MM-DD): 2001
Title of Journal: Macromolecular Symposia
Volume: 173
Start Page: 137
End Page: 147
Document Type: Article
ID: 182792.0
Water at supercritical conditions: A first principles study
Authors: Boero, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C.; Parrinello, M.
Date of Publication (YYYY-MM-DD): 2001
Title of Journal: Journal of Chemical Physics
Volume: 115
Start Page: 2219
End Page: 2227
Document Type: Article
ID: 182318.0
Ab initio simulation of phase transitions and dissociation of H2S at high pressure
Authors: Rousseau, R.; Boero, M.; Bernasconi, M.; Parrinello, M.; Terakura, K.
Date of Publication (YYYY-MM-DD): 2000
Title of Journal: Physical Review Letters
Volume: 85
Start Page: 1254
End Page: 1257
Document Type: Article
ID: 181821.0
Car-Parrinello simulation of water at supercritical conditions
Authors: Boero, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C.; Parrinello, M.
Date of Publication (YYYY-MM-DD): 2000
Title of Journal: Progress of Theoretical Physics
Volume: 138
Start Page: 259
End Page: 261
Document Type: Article
ID: 181343.0
Entries: 1-10  
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