WMC SAMEERA
  • Home
  • Biography
  • Publications
  • Research
  • Presentations
  • Methods
Publications

2018
[41] P. Liang, A. Kobayashi, W. M. C. Sameera, M. Yoshida, M. Kato, "Solvent-free thermal synthesis of luminescent dinuclear Cu(I) complexes with triarylphosphines". (Submitted) Inorg. Chem.

[40] T. Ogawa, W. M. C. Sameera, M. Yoshida, A. Kobayashi, M. Kato, "Anionic platinum(II) complexes bearing N-heterocyclic carbenes in a discrete space: Intense luminescence and colour variation based on regioselective π-extension". (Submitted) Chem. Sci. 
​

[39] T. Ogawa, W. M. C. Sameera, M. Yoshida, A. Kobayashi, M. Kato, "Luminescent ionic liquids based on cyclometalated platinum(II) complexes exhibiting thermochromic behaviour in different colour regions". (In press) Dalton Trans. 2018.
Picture
​[38] J. Jimenez, I. Chakraborty, A. Dominguez, J. Martinez-Gonzalez, W. M. C. Sameera, P. K. Mascharak, "A luminescent manganese photoCORM for CO delivery to cellular targets under the control of visible light".  Inorg. Chem. 2018, 57, 1766-1773.
Picture
​[37] J. Stenger-Smith, I. Chakraborty, W. M. C. Sameera, and P. K. Mascharak, "Antimicrobial silver (I) complexes derived from aryl- benzothiazoles as turn-on sensors: syntheses, properties and density functional studies".  Inorg. Chim. Acta. 2018, 471, 326-335.
Picture

​2017

[36] A. Sharma, W. M. C. Sameera, M. Jin, Masayoshi, L. Adak, C. Chiemi, T. Iwamoto, M. Kato, M. Nakamura, K. Morokuma, "DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions". J. Am. Chem. Soc. 2017, 16117-16125. open access
Picture
[35] M. Isegawa, W. M. C. Sameera, A. K. Sharma, T. Kitanosono, M. Kato, S. Kobayashi, K. Morokuma, "Copper-catalyzed Enantioselective Boron Conjugate Addition: DFT and AFIR Study on Different Selectivities of Cu(I) and Cu(II) Catalysts", ACS Catal. 2017, 7, 5370-5380.
Picture
[34] W. M. C. Sameera, B. Senevirathne, S. Andersson, F. Maseras, G. Nyman, “ONIOM(QM:AMOEBA09) study on binding energies and binding preference of OH, HCO, and CH3 radicals on hexagonal ice (Ih)”, J. Phy. Chem. C, 2017, 121, 15223-15232.
Picture
[33] BOOK CHAPTER: R. Ramozzi, W. M. C. Sameera, K. Morokuma, "Predicting reaction pathways from reactants", Applied Theoretical Chemistry, World scientific publishing.
​Book title: Applied 
theoretical organic chemistry, Ed. Dean J. Tantillo (ISBN: 978-1-78634-408-3) ​
Picture
[32] BOOK CHAPTER: B. Jayawardena, D. Pandithavidana, W. M. C. Sameera, "Polysaccharides in solution: experimental and computational studies".
​Book title: Solubility of Polysaccharides, Ed. Zhenbo Xu 
 (ISBN: 978-953-51-5443-3)
Picture
[31] M.-C. Yang, A. K. Sharma, W. M. C. Sameera, K. Morokuma, M.-D. Su, "A Theoretical study on the addition reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60", J. Phys. Chem. A, 2017, 121, 2665-2673. ​
Picture
[30] I. Chakraborty, J. Jimenez, W. M. C. Sameera, M. Kato, P. K. Mascharak, "Luminescent Re(I) carbonyl complexes as trackable photoCORMs for CO delivery to cellular targets", Inorg. Chem. 2017, 56, 2863-2873.
Picture
[29]  A. Watanabe,a A. Kobayashi, E. Saito, Y. Nagao, S. Omagari, T. Nakanishi, Y. Hasegawa, W. M. C. Sameera, M. Yoshida, M. Kato, "Development of ion-conductive and vapoluminescent porous coordination polymers composed of ruthenium(II) metalloligand", Inorg. Chem. 2017, 56, 3005-3013. 
Picture
[28] L. Maestre, R. Dorel, O. Pablo, I. Escofet, W. M. C. Sameera, E. Álvarez, F. Maseras, M. M. Diaz-Requejo, A. M. Echavarren, P. J. Pérez, "Functional group tolerant silver-catalyzed N-N bond formation by nitrene transfer to amines", 
J. Am. Chem. Soc. 2017, 139, 2216-2223. ​
Picture
2016

[27] Y. Ohki, Y. Shimizu, R. Araake, M. Tada, W. M. C. Sameera, J.-I. Ito, H. Nishiyama, "Co6H8(PiPr3)6: A Cobalt Octahedron with Face-Capping Hydrides ", Angew. Chem. Int. Ed. 2016, 128, 16053-16057. 
Picture
[26] D. Sharma, W. M. C Sameera, S. Andersson, G. Nyman, M. J. Paterson, "Computational study of the interactions between benzene and crystalline ice Ih: Ground and excited states ", ChemPhysChem, 2016, 17, 4079-4089.
Picture
[25] S. Inaba, W. M. C. Sameera, "Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM:MM) Study", J. Phys. Chem. A, 2016, 120, 6670-6676. 
Picture
[24] REVIEW: W. M. C. Sameera, A. K. Sharma, S. Maeda, K. Morokuma, "Artificial force induced reaction method for systematic determination of complex reaction mechanisms", Chem. Rec., 16, 2016, 2349-2363.
Picture
[23] Y. Takeda, A. Kuroda, W. M. C. Sameera, K. Morokuma, S. Minakata, "Palladium-catalyzed regioselective ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: experimental and computational studies", Chem. Sci. 2016, 7, 6141-6152.  open access
Picture
[22]  S. Sasaki, S. Suzuki, W. M. C. Sameera, K. Igawa, K. Morokuma, G. Konishi, "Highly twisted N,N-dialkylamines as a design strategy to tune simple aromatic hydrocarbons as steric environment-sensitive fluorophores". J. Am. Chem. Soc. ​2016, 138, 8194-8206.
Picture
[21] REVIEW: W. M. C. Sameera, S. Maeda, K. Morokuma, "Computational catalysis using the artificial force induced reaction (AFIR) method", Acc. Chem. Res. 2016, 49, 763-773. open access
Picture
​​[20] I. Funes-Ardoiz, W. M. C. Sameera, R. M. Romero, C. Martínez, J. A. Souto, D. Sampedro, K. Muñiz, F. Maseras, "DFT rationalization of the diverse outcomes of the iodine(III)-mediated oxidative amination of alkenes", Chem. Eur. J. ​2016, 22, 1-10.
Picture

​2015

[19] W. M. C. Sameera, M. Hatanaka, T. Kitanosono, S. Kobayashi, K. Morokuma. "The Mechanism of Iron(II)-catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study", J. Am. Chem. Soc.2015, 137, 11085-11094. open access
Picture
[18] REVIEW: L. W. Chung, W. M. C. Sameera, R. Ramozzi, A. J. Page, M. Hatanaka, G. P. Petrova, T. V. Harris, X. Li, Z. Ke, F. Liu, H-B. Li, L. Ding and K. Morokuma, "The ONIOM Method and its Applications", Chem. Rev. 2015, 115, 5678-5796. open access
Picture
​[17]  REVIEW: M. Besora, A. A. C. Braga, W. M. C. Sameera, J. Urbano, M. R. Fructos, P. J. Perez, F. Maseras, "A computational view on the reactions of hydrocarbons with coinage metal complexes", J. Organomet. Chem. 2015, 784, 2-12.
Picture
​
2014

​[16] J. Llaveria, Á. Beltrán, 
W. M. C. Sameera, A. Locati, M. M. Díaz-Requejo, M. I. Matheu, S. Castillón, F. Maseras, P. J. Pérez, "Chemo, Regio- and Stereoselective Silver-Catalyzed Aziridination of Die-nes: Scope, Mechanistic Studies and Ring-Opening Reactions", J. Am. Chem. Soc. 2014, 136, 5342-5350.
Picture
​[15] E. M. Zueva, R. Herchel, S. Borshch, E. V. Govor, W. M. C. Sameera, R. McDonald, J. Singleton, Y. Sanakis, J. Krzystek, J. E. McGrady, and R. G. Raptis. "Double exchange in a mixed-valent octanuclear iron cluster, [Fe8(μ4-O)4(μ-4-Cl-pz)12Cl4]–". Dalton Trans, 2014, 43, 11269-11276. 
Picture
​2013
[14]. L. Maestre, W. M. C. Sameera, M. M. Díaz-Requejo, F. Maseras, P. J. Pérez. “A General Mechanism for the Copper- and Silver- Catalyzed olefin aziridination reactions: concomitant involvement of the singlet and triplet pathways”, J. Am. Chem. Soc. 2013, 135, 1338-1348.
Picture
​[13]. I. Rivilla, W. M. C. Sameera, E. Alvarez, M. M. Díaz-Requejo, F. Maseras, P. J. Pérez. “Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study”, Dalton Trans, 2013, 42, 4132-4138. [Front cover page picture in the themed collection: Mechanistic Organometallic Chemistry] 
Picture

2012


​[12] V. P. Georgiev, W. M. C. Sameera, J. E. McGrady, “Attenuation of conductance in extended metal atom chains”, J. Phys. Chem. C. 2012, 116, 20163-20172. 
[Front cover page picture] 
Picture
[11] W. M. C. Sameera, D. A. Pantazis, “A hierarchy of methods for the energetically accurate modelling of isomerism in aldohexoses”, J. Chem. Theory Comput., 2012, 8, 2630-2645. 
[Featured in Computational Chemistry Highlights]
Picture
[10] W. M. C. Sameera, D. M. Piñero, R. Herchel, Y. Sanakis, J. E. McGrady, R. G. Raptis, E. M. Zueva. “The role of pyrazolato-bridges in the magnetic superexchange within a triangular Fe(III)3(μ3-O) complex”, Eur. J. Inorg. Chem., 2012, 21, 3500-3506. 
Picture
​[9] REVIEW: W. M. C. Sameera, F. Maseras, “Transition metal catalysis by density functional theory and density functional theory molecular mechanics”, WIREs Comput. Mol. Sci., Wiley-VCH, 2012, 2, 375-380. 
Picture

2011 and before


[8] W. M. C. Sameera, F. Maseras, “Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in system involving dispersion correlations”, Phys. Chem. Chem. Phys., 2011, 13, 10520-10526.  [PCCP Most-Read Articles for Q2 2011. 
[Themed collection: Multiscale modelling]
Picture
​[7]  W. M. C. Sameera, C. J. McKenzie, J. E. McGrady, “On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study”, Dalton Trans, 2011, 40, 3859-3870. 
[Themed collection: Contributions of inorganic chemistry to energy research]
Picture
​[6]  J. M. Muñoz-Molina, W. M. C. Sameera, E. Álvarez, F. Maseras, T. R. Belderrain, P. J. Pérez. “Mechanistic and computational studies of the atom transfer radical addition of polyhalogenated alkanes to olefins catalyzed by copper-homoscorpionate complexes”, Inorg. Chem., 2011, 50, 2458-2467. 
Picture
[5]  E. M. Zueva, W. M. C. Sameera, D. M. Piñero, I. Chakraborty, E. Devlin, P. Baran, K. Lebruskova, Y. Sanakis, J. E. McGrady, R. G. Raptis, “Experimental and theoretical Mössbauer study of an extended family of [Fe8(μ4-O)4(μ-4-R-px)12X4] clusters”, Inorg. Chem. 2011, 50, 1021-1029.
Picture
​[4]  W. M. C. Sameera, “Electronic structure of transition metal ions and clusters”, PhD dissertation, University of Glasgow, United Kingdom, 2010.

[3]  W. M. C. Sameera, J. E. McGrady, “The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity”, Dalton Trans, 2008, 6141-6149.
Picture
​[2]  A. E. Anastasi, P. H. Walton, J. R. L. Smith, W. M. C. Sameera, J. E. McGrady, “On the oxidation of alkyl and aryl sulfides by [(Me3TACN)Mn(V)O(OH)2]+: A density functional study”, Inorg. Chim. Acta. 2008, 361, 1079-1086.
[Dedicated to Prof. Edward Solomon]
Picture
​[1]  W. M. C. Sameera, S. Samarasinghe, A. M. Abeysekera, “Gas chromatography-mass spectrometry (GC-MS) methods for standardisation of Ayurvedic drugs”, Chemistry in Sri Lanka, Institute of Chemistry Ceylon, Colombo, Sri Lanka, 2006.

Developed by W. M. C. Sameera

  • Home
  • Biography
  • Publications
  • Research
  • Presentations
  • Methods