W. M. C. Sameera 助教
Dr. W. M. C. Sameera
Assistant Professor, Department of Chemistry,
E-mail: wmcsameera @ sci.hokudai.ac.jp
ORCID ID: 0000-0003-0213-0688
|2006||B.Sc. in Chemistry, University of Sri Jayewardenepura, Colombo, Sri Lanka|
|2009||Ph.D. in Computational Chemistry, University of Glasgow, United Kingdom.|
|2009||Postdoctoral fellowship (EPSRC), University of Oxford, United Kingdom.|
|2010||Postdoctoral fellowship (ICIQ foundation), Institute of Chemical Research of Catalonia (ICIQ), Spain.|
|2012||Postdoctoral fellowship (MC-ITN), University of Gothenburg, Sweden.|
|2014||Japan Society for the Promotion of Science (JSPS) postdoctoral fellowship, Japan.|
|2016||Assistant Professor, Department of Chemistry, Hokkaido University, Japan.|
Inorganic Chemistry I, Analytical Chemistry I
Computational chemistry, Theoretical inorganic chemistry
(click here for full list of publications)
|•||Transition metal catalysis by density functional theory and density functional theory molecular mechanics
W. M. C. Sameera, F. Maseras
WIREs Comput. Mol. Sci., 2012, 2, 375-380.
|•||Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in system involving dispersion correlations
W. M. C. Sameera, F. Maseras
Phys. Chem. Chem. Phys., 2011, 13, 10520-10526. [PCCP Most-Read Articles for Q2 2011]
|•||Computational catalysis using the artificial force induced reaction (AFIR) method
W. M. C. Sameera, S. Maeda, K. Morokuma
Acc. Chem. Res., 2016, 49, 763-773.
|•||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, M. Hatanaka, T. Kitanosono, S. Kobayashi, K. Morokuma
J. Am. Chem. Soc., 2015, 137, 11085-11094.
|•||The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity
W. M. C. Sameera, J. E. McGrady
Dalton Trans., 2008, 6141-6149.
(click here for full list of presentations)
|•||Computational catalysis using density functional theory (DFT) and artificial force induced reaction method (AFIR), The 10th Annual Meeting of Japan Society for Molecular Science, Kobe, Japan. (Talk)|
|•||Artificial force induced reaction method for mechanistic and selectivity studies of transition metal complexes and clusters, the Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7), Kaohsiung, Taiwan. (Invited talk)|
|•||The Artificial force induced reaction method for computational studies of transition metal complexes and clusters, Department of Chemistry and Molecular biology, University of Gothenburg, Sweden (2016). (Invited talk)|
|•||Artificial force induced reaction method for mechanisms involving transition metal complexes and clusters, The 13th Fukui Centre Seminar, Kyoto University, Japan (2015). (Invited talk)|
|•||Interstellar radical species binding on ices: a hybrid QM/MM approach, Tokyo Institute of Technology, Japan. (Invited talk)|
1. Design luminescent transition metal complexes and clusters
Luminescent transition metal complexes and clusters can be used as molecular reporters in probe and sensor technology. I use theoretical inorganic chemistry to design transition metal complexes and clusters with intense luminescence.
Currant collaborations: Prof. Masako Kato (Hokkaido University)
2. Hybrid QM/MM methods
I have been developing the Shell Interface for Combining Tinker With ONIOM (SICTWO) program. The ONIOM(QM:MM) implementation in SICTWO supports for the modern force fields; AMOEBA polarizable model, the Liam Dang’s polarizable model, AMBER, CHARMM, MM2, MM3, OPLS-AA, and MMFF.
Currant collaborations: Prof. Feliu Maseras (ICIQ)
3. Transition metal homogeneous catalysis
Transition metal complexes mediated homogeneous catalysis is one of the most efficient ways to perform industrially and academically important catalytic reactions in a selective fashion. I use theoretical chemistry to understand mechanisms and selectivity of nitrene insertion reactions, aziridine ring-opening reactions, carbon-carbon bond formation reactions, and carbon-hydrogen bond activation.
Currant collaborations: Prof. Keiji Morokuma (FIFC), Prof. Pedro J. Pérez (University of Huelva), Prof. Shū Kobayashi (Tokyo University), Prof. Yohei Takeda (Osaka University), Prof. Masaharu Nakamura (Osaka University).
4. Biomimetic model complexes and clusters
The electronic structure of transition metal complexes and clusters continues to be one of the main themes of inorganic chemistry, largely because of the interest in the preparation of biomimetic model complexes to mimic the naturally occurring biological processes. My focus in this area is to rationalize puzzling reaction mechanisms and selectivity of the biomimetic systems for the Prostaglandin endoperoxide H synthases (PGHSs), Nitrogenase, and [NiFe] hydrogenase.
Currant collaborations: Prof. Keiji Morokuma (FIFC), Prof. Kazuyuki Tatsumi (Nagoya University), Prof. Yoshinori Naruta (Chubu University), Prof. Yasuhiro Ohki (Nagoya University), Prof. Andreas Heyden (University of South Carolina).
5. Radical reactions in the interstellar medium
In the astrochemistry field, theoretical studies are focused on molecular mechanics (MM) or molecular dynamics (MD) approaches. However, accuracy of the force fields has received relatively limited validation. This aspect inspired me to provide an accurate description of potential energy surfaces from hybrid QM/MM methods, where the electronically most important region (i.e. the reaction center) is described by a quantum chemical description, while for the remaining part is admitted a MM description. I apply ONIOM(QM:AMOEBA) approach as implemented in SICTWO to study the radical reactions on crystalline and amorphous water ice.
Currant collaborations: Prof. Gunnar Nyman (Gothenburg University), Dr. Stefan Andersson (Gothenburg University).
Prof. Masako Kato, Hokkaido University.
Prof. Keiji Morokuma, Fukui Institute for Fundamental Chemistry (FIFC).
Prof. Gunnar Nyman, University of Gothenburg.
Prof. Feliu Maseras, Institute of Chemical Research of Catalonia (ICIQ).
Prof. John E. McGrady, University of Oxford.