Publications
2018
[44] Y. Ohki, K. Uchida, R. Hara, M. Kachi, M. Fujisawa, M. Tada, Y. Sakai, W. M. C. Sameera, "Cubane-Type [Mo3S4M] Clusters with First-Row Group 4-10 Transition-Metal Halides Supported by C5Me5 Ligands on Molybdenum ". (Submitted)
[43] 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)
[42] W. M. C. Sameera, F. Maseras, "Expanding the range of force fields available for ONIOM calculations: the SICTWO interface. (Submitted)
[41] A. Olmos, R. Gava, B. Noverges, D. Bellezza, M. Besora, W. M. C. Sameera, M. Etienne, F. Maseras, G. Asensio, A. Caballero, P. J. Pérez, "Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles", Angew. Chem. Int. Ed. (Accepted)
[40] P. Liang, A. Kobayashi, W. M. C. Sameera, M. Yoshida, M. Kato, "Solvent-free thermal synthesis of luminescent dinuclear Cu(I) complexes with triarylphosphines". Inorg. Chem. 2018, 57, 5929-5938.
2018
[44] Y. Ohki, K. Uchida, R. Hara, M. Kachi, M. Fujisawa, M. Tada, Y. Sakai, W. M. C. Sameera, "Cubane-Type [Mo3S4M] Clusters with First-Row Group 4-10 Transition-Metal Halides Supported by C5Me5 Ligands on Molybdenum ". (Submitted)
[43] 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)
[42] W. M. C. Sameera, F. Maseras, "Expanding the range of force fields available for ONIOM calculations: the SICTWO interface. (Submitted)
[41] A. Olmos, R. Gava, B. Noverges, D. Bellezza, M. Besora, W. M. C. Sameera, M. Etienne, F. Maseras, G. Asensio, A. Caballero, P. J. Pérez, "Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles", Angew. Chem. Int. Ed. (Accepted)
[40] P. Liang, A. Kobayashi, W. M. C. Sameera, M. Yoshida, M. Kato, "Solvent-free thermal synthesis of luminescent dinuclear Cu(I) complexes with triarylphosphines". Inorg. Chem. 2018, 57, 5929-5938.
[39] BOOK CHAPTER: R. Ramozzi, W. M. C. Sameera, K. Morokuma, "Predicting reaction pathways from reactants", Applied Theoretical Chemistry, PP. 321-349, Ed. Dean J. Tantillo, World scientific publishing. (ISBN: 978-1-78634-408-3)
[38] 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". Dalton Trans. 2018, 47, 5589-5594.
[37] 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.
[36] 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.
2017
[35] 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
[34] 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.
[33] 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.
[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)
Book title: Solubility of Polysaccharides, Ed. Zhenbo Xu (ISBN: 978-953-51-5443-3)
[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.
[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.
[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.
[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.
J. Am. Chem. Soc. 2017, 139, 2216-2223.
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.
[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.
[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.
[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.
[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.
[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
[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.
[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
[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.
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
[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
[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.
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.
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.
[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.
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.
[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.
[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]
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]
[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]
[Featured in Computational Chemistry Highlights]
[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.
[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.
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]
[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]
[Themed collection: Contributions of inorganic chemistry to energy research]
[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.
[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.
[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.
[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.
[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]
[Dedicated to Prof. Edward Solomon]
[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.