Computational Nanochemistry @ UOIT

Fedor Naumkin

Associate Professor of Chemistry


Faculty of Science


Oshawa, ON L1H 7K4



+1-905-721-8668 x2942



M. Sc.   Moscow State Engineering Physics Institute

Ph. D.   General Physics Institute (Russian Academy of Sciences)






CHEM 2010U Structure and Bonding

CHEM 3140U Physical Chemistry for Biosciences


CHEM 4060U Quantum Chemistry and Spectroscopy

CHEM 2040U Thermodynamics and Kinetics



Research interests


The expertise is in the domains of Theoretical / Computational Chemistry & Chemical Physics,

with a particular focus on interdisciplinary Nanoscience (studies of nanometer-sized systems).

The objects of interest are generally specified as polyatomic systems (atomic and molecular

complexes and clusters, atoms and molecule on surfaces, interfaces at molecular level).

Present directions of research focus on core-shell cluster nano-systems with molecular species inside

metal-atom cages (interacting non- and covalently), and on intermolecular junctions mediated by

ion-pair links or metal atoms. Other interests include multi-electronic-state model potentials,

determination and efficient representation of multi-dimensional intermolecular potential surfaces.

The main aims are to predict new stable structures and compositions, to investigate relationships

between various properties, and ultimately to design systems with desirable characteristics.

Potential practical applications include development of new materials with unique

properties, novel catalytic agents, elements of molecular electronics and machinery, molecular

storage and delivery, energy storage at molecular level.


Research projects

(1) Clusters - doped and mixed metal-based systems

A new family of molecule-doped metal clusters is investigated (unlike previously studied atom-doped systems),

allowing new dimensions in structure and property design and enabling creation of unique core-shell species (filled cages);

current focus is on carbon-, hydrogen- and hydrocarbon-doped metal species.

(2) Charge-transfer intermolecular insertion complexes

Novel types of complexes are discovered, with molecules trapped between atomic/molecular ion-pairs,

exhibiting unusual bond patterns and unique characteristics such as hyper-valence of 2nd-row elements (carbon) and huge dipole moments,

allowing energy storage in metastable states and use of molecules in a strong electric field;

current focus is on compounds of main group metals with halo-hydrocarbons.

(3) Metal-organic molecular interfaces

Increased stabilization and charge/excitation-induced geometry variation in sandwich complexes of metal atoms with unsaturated molecules is explored,

enabling construction of highly stable metal-mediated junctions and 1D polymeric chains to 3D frameworks with novel properties,

and offering new options for molecular structure alterations;

current focus is on main group metal atoms with hydrocarbons.


Research assistants


Postdoctoral fellows:


Ben Irving

Ramachandran Chelat




Stephen Kerr

Bryce Cochrane

Kayla Fisher

Fazil Momand

Gurpaul Kochhar

Phillip McNelles

Hobart Leung


Selected recent publications

B. Cochrane and F. Y. Naumkin,

Reshaping and linking of molecules in ion-pair traps.

Chem. Phys. Lett. 643 (2016) 137-141.  [Abstract]


B. J. Irving and F. Y. Naumkin,

A density functional investigation of structure-property evolution in the tetrakis-hexahedral C4Al14 nanocluster.

J. Chem. Phys. 141 (2014) 131102.  [Abstract]  [Paper]


F. Y. Naumkin and K. Fisher, Small metal–organic molecular sandwiches:

Versatile units for induced structure manipulation.

Chem. Phys. Lett. 590 (2013) 52-57.  [Abstract]  [Paper]


F. Y. Naumkin and D. J. Wales,

Hydrogen trapped in Ben cluster cages: The atomic encapsulation option.

Chem. Phys. Lett. 545 (2012) 44-55.  [Abstract]  [Paper]



Full Publication List