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Physical Chemistry Chemical Physics : PCCP
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April 23, 2011
Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations
W M C Sameera, Feliu Maseras
The Journal of Physical Chemistry. A
|
August 5, 2016
Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM/MM) Study
Satoshi Inaba, W M C Sameera
Journal of Chemical Information and Modeling
|
August 24, 2018
Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface
W M C Sameera, Feliu Maseras
Journal of Chemical Theory and Computation
|
November 24, 2015
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
W M C Sameera, Dimitrios A Pantazis
Dalton Transactions (Cambridge, England : 2003)
|
November 6, 2008
The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?
W M C Sameera, John E McGrady
Accounts of Chemical Research
|
August 14, 2020
Palladium-Catalyzed Regioselective and Stereospecific Ring-Opening Cross-Coupling of Aziridines: Experimental and Computational Studies
Youhei Takeda, W M C Sameera, Satoshi Minakata
Accounts of Chemical Research
|
March 30, 2016
Computational Catalysis Using the Artificial Force Induced Reaction Method
W M C Sameera, Satoshi Maeda, Keiji Morokuma
Dalton Transactions (Cambridge, England : 2003)
|
March 12, 2011
On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study
W M C Sameera, Christine J McKenzie, John E McGrady
Chemical Record (New York, N.Y.)
|
August 6, 2016
Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms
W M C Sameera, Akhilesh Kumar Sharma, Satoshi Maeda, et al.
Journal of the American Chemical Society
|
August 13, 2015
The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study
W M C Sameera, Miho Hatanaka, Taku Kitanosono, et al.
Page
of 6
Search research articles
Search
Showing results (1-10 of 51) with videos related to
Sort By:
Page
of 6
Physical Chemistry Chemical Physics : PCCP
|
April 23, 2011
Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations
W M C Sameera, Feliu Maseras
The Journal of Physical Chemistry. A
|
August 5, 2016
Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM/MM) Study
Satoshi Inaba, W M C Sameera
Journal of Chemical Information and Modeling
|
August 24, 2018
Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface
W M C Sameera, Feliu Maseras
Journal of Chemical Theory and Computation
|
November 24, 2015
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
W M C Sameera, Dimitrios A Pantazis
Dalton Transactions (Cambridge, England : 2003)
|
November 6, 2008
The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?
W M C Sameera, John E McGrady
Accounts of Chemical Research
|
August 14, 2020
Palladium-Catalyzed Regioselective and Stereospecific Ring-Opening Cross-Coupling of Aziridines: Experimental and Computational Studies
Youhei Takeda, W M C Sameera, Satoshi Minakata
Accounts of Chemical Research
|
March 30, 2016
Computational Catalysis Using the Artificial Force Induced Reaction Method
W M C Sameera, Satoshi Maeda, Keiji Morokuma
Dalton Transactions (Cambridge, England : 2003)
|
March 12, 2011
On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study
W M C Sameera, Christine J McKenzie, John E McGrady
Chemical Record (New York, N.Y.)
|
August 6, 2016
Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms
W M C Sameera, Akhilesh Kumar Sharma, Satoshi Maeda, et al.
Journal of the American Chemical Society
|
August 13, 2015
The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study
W M C Sameera, Miho Hatanaka, Taku Kitanosono, et al.
Page
of 6