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Fedor Naumkin, PhD - University of Ontario Institute of Technology. Oshawa, ON, CA

Fedor Naumkin, PhD Fedor Naumkin, PhD

Associate Professor, Chemistry, Faculty of Science | University of Ontario Institute of Technology

Oshawa, ON, CANADA

International nanoscience expert explores new ways to model molecular systems and processes to guide experiments



The creation of useful substances, and finding new ways of using existing ones, are at the heart of the modern science and technology evolution. Continued scientific advancement of new materials is essential for the global development of an ecologically clean environment, renewable energy sources, and ultimately, a better quality of life.

Computational Nanoscientist, Fedor Naumkin, PhD, Associate Professor of Chemistry in the Faculty of Science, has spent nearly three decades developing molecular systems to guide scientific advancement. His research program concentrates on predicting new stable structures and compositions; investigating relationships between various properties; and ultimately, designing systems with desirable characteristics. Practical applications include the development of new materials with unique properties, novel catalytic agents, elements of molecular electronics and machinery, molecular storage and transport, and energy storage at the molecular level.

A Project Leader of UOIT's Collaborative Laboratory for Applied and Interdisciplinary Mathematics (CLAIM), Dr. Naumkin's latest work focuses on modelling novel molecular systems and processes in order inspire and guide experiments. These systems are anticipated to have various useful properties such as high sensitivity to light, yielding efficient detection, and highly efficient storage of energy at molecular levels; increased polarity facilitating the development of novel stable aggregates of molecules up to materials, and to leading to a new types of chemical reactions.

Drawn to its interdisciplinary nature, Dr. Naumkin joined UOIT in 2004 as an Assistant Professor and was appointed to his current role in 2009. His previous international experience includes Visiting Assistant Professor in the Department of Chemistry at the University of Toronto; INTAS Visiting Researcher in the Department of Chemistry, University of Cambridge, England; MPI Visiting Scientist in the Institute of Theoretical Chemistry, University of Stuttgart, Germany; Royal Society post-doctoral fellow in the School of Chemistry at the University of Sussex, England; and Senior Research Associate in the General Physics Institute at the Russian Academy of Science. Dr. Naumkin received his Master of Science in Physics (Honours) from Moscow State Engineering Physics Institute, and his Doctorate in Laser Physics (Theoretical) from the General Physics Institute (RAS) in Moscow, Russia.

Industry Expertise (4)




Training and Development

Areas of Expertise (3)

Theoretical and Computational Chemistry

Chemical Physics

Interdisciplnary Nanoscience

Accomplishments (2)

Post-Doctoral Fellow, Royal School of Chemistry, University of Sussex, United Kingdom (professional)


Dr. Naumkin's one-year fellowship focused on research in theoretical/computational chemistry on structure, stability and other properties of atomic cluster ions.

Author of more than 70 Papers in High-Impact Scientific Journals (professional)

Dr. Naumkin's work received more than 560 citations and was praised in Chemical Science, Chemical & Engineering News, and New Scientist journals.

Education (2)

General Physics Institute, Russian Academy of Science: PhD, Laser Physics 1992

Moscow State Engineering Physics Institute: MSc, Physics 1987

Affiliations (2)

  • American Chemical Society
  • Royal Society of Chemistry

Event Appearances (10)

Charge-Controlled Structural Dynamics of Molecular Systems

1st MOLIM Molecules in Motion General Meeting  Paris, France


Metal-Organic Molecular Units with Charge-Controlled Structures

98th Canadian Chemistry Conference and Exhibition  Ottawa, Canada


Encapsulation of Atomic Hydrogen in Metal Cluster Cages and Their Assemblies: Towards Hydrogen-Filled Nanofoams

98th Canadian Chemistry Conference and Exhibition  Ottawa, Canada


Core-Shell Metallocarbons: Property Alteration and Structure Control

98th Canadian Chemistry Conference and Exhibition  Ottawa, Canada


Towards light-metal nanofoams for hydrogen storage: Trapping hydrogen in assemblies of metal cluster cages

98th CSC Meeting  Ottawa, Canada


Core-Shell Metallocarbons: Property Alteration and Charge-Controlled Structural Dynamics

20th European Conference on the Dynamics of Molecular Systems  Gothenburg, Sweden


Electronic-Perturbation Induced Structural Dynamics of Metal–Organic Molecular Sandwiches

20th European Conference on the Dynamics of Molecular Systems  Gothenburg, Sweden


Molecular vs. Atomic Encapsulation of Hydrogen in Metal Cluster-Cage Assemblies

VIIIth Congress of the International Society of Theoretical Chemical Physics  Budapest, Hungary


Metal-Organic Molecular Interfaces: Options for Induced Structure Manipulation

44th International Union of Pure and Applied Chemistry (IUPAC) World Chemistry Congress  Istanbul, Turkey


Hydrogen in Metal Cluster-Cage Assemblies: Molecular vs. Atomic Encapsulation Options

44th IUPAC World Chemistry Congress  Istanbul, Turkey


Research Grants (1)

Design and Characterization of Filled Cluster Cages

NSERC Discovery Grant $90000


This two-year research project focused on computational studies of a novel class of core-shell metallocarbon and encapsulated-molecule cluster systems, and their stability and structure-property relationships. Results have been published in five papers in top-ranking scientific journals and one book chapter.

Partnerships (2)

Encapsulation of Hydrogen in Light-Metal Cluster-Cages and Their Aggregates

Professor D. J. Wales The University of Cambridge UK


Hydrogen storage is a bottleneck problem in the way of efficient hydrogen energy sources. The present research suggests a viable non-traditional approach to resolve it, in particular allowing hydrogen storage with high-capacity and conveniently controlled release.

Dynamics of Hydrogen Cluster Ions Using Analytical Potential-Derivatives

Professor O. Roncero Spanish National Research Council


Clusters of hydrogen are important components of the interstellar medium, and the dynamics of their reactions determines the evolution of substances in the Universe. This research enables a much faster and more complete simulation of the corresponding processes.

Courses (4)

Structure and Bonding

CHEM 2010, 2nd Year Undergraduate Course

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Thermodynamics and Kinetics

CHEM 2040, 2nd Year Undergraduate Course

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Physical Chemistry for Biosciences

CHEM 3140, 3rd Year Undergraduate Course

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Quantum Chemistry and Spectroscopy

CHEM 4060, 4th Year Undergraduate Course

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Articles (7)

Reshaping and Linking of Molecules in Ion-Pair Traps Chemical Physics Letters


A series of insertion complexes of small molecules trapped between alkali-halide counter-ions are investigated ab initio. The molecular shape is altered inside the complexes and varies in corresponding anions. Stabilities and charge distributions are investigated. Strong charge-transfer in the alkali-halide component effectively through the almost neutral molecule results in very large dipole moments. The most stable species is used to construct a dimer significantly bound via dipole–dipole interaction. Another complex with two alkali-halide diatoms trapping the molecule represents a unit of corresponding longer oligomer. This completes the array of systems with the molecule effectively in ion-pair, ion-dipole, dipole-pair electric fields.

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Computational Cogitation of Cn@ Al12 Clusters ChemPhysChem


A variety of novel CnAl12 core–shell nanoclusters have been investigated using density functional calculations. A series of Cn cores (n=1–4) have been encapsulated by icosahedral Al12, with characteristic physical properties (energetics and stabilities, ionisation energies, electron affinities) calculated for each cluster. Other isomers, with the Cn moiety bound externally to the Al12 shell, have also been studied.

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Communication: A Density Functional Investigation of Structure-Property Evolution in the Tetrakis Hexahedral C4Al14 Nanocluster The Journal of Chemical Physics


Nanoclusters are prime objects of study in modern nanotechnology and offer a variety of applications promoted by their properties tunable by size, shape, and composition. DFT calculations are employed to analyze structure, stability, and selected electronic properties of a core-shell C4 Al 14 species.

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A Computational Study of ‘Al-Kanes’ and ‘Al-Kenes’ Physical Chemistry Chemical Physics


Two novel series of ‘Al-kanes’ (CnAl2n+2) and ‘Al-kenes’ (CnAl2n) have been studied theoretically in order to shed light on their structure, stability and properties. Density functional calculations suggest that the structures tend to be dictated by the constituent aluminium atoms, rather than the carbon backbone. This is the net effect of the aluminiums attempting to adopt preferred close-packed structures. Calculated energetics suggest a special stability of clusters with n(C) = 2 and 4 in both series and plausible interpretations are suggested.

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Small Metal–Organic Molecular Sandwiches: Versatile Units for Induced Structure Manipulation Chemical Physics Letters


Interfaces between metal atoms and organic molecules are key units of many important metal–organic systems. Presented are results of ab initio calculations for a series of complexes of 2nd-row metal atoms sandwiched between small unsaturated hydrocarbon molecules. Evolution of the system structure and stability is studied for different metal atoms, as well as upon excitation, ionization and electron attachment. Predicted interesting features include cooperative stabilization, unusual geometries, reversible charge- or excitation-governed geometry alterations. The observed variety of properties suggests potential applications of such species as intermolecular junctions and units with charge- or spin-controlled shapes in molecular devices and/or machines.

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Book Chapter: Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage Progress in Theoretical Chemistry and Physics: Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology


Isomeric alternatives to usual metal-hydrides as hydrogen-storage materials are considered. Presented are results of ab initio calculations for Be n (n≤18) clusters with up to two endohedral H2 molecules which undergo in-cage dissociation. The systems structures and stabilities are discussed, including energy barriers for hydrogen exit from the cage. The origin of the observed metastability, allowing for a lower-temperature release of H2, is explored. Preservation of the cage integrity and hydrogen confinement is investigated when such core-shell units are merged into larger assemblies structurally resembling fragments of hydrogen-filled metal nanofoams, possible isomeric forms of metal-hydride solid. Different “nanofoam” isomers are composed of pairs or single H atoms suspended electrostatically inside the metal cage units (“nanobubbles”). Interesting features include simultaneous exit of two H atoms, etc. Structural extrapolations suggest potential hydrogen storage capacity up to ∼10 weight-%.

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Book Chapter: Rational Design of Mixed Nanoclusters: Metal Shells Supported and Shaped by Molecular Cores RSC Theoretical and Computational Chemistry Series No.4, Computational Nanoscience, Cambridge, UK: RSC Publishing


Nanoscience is one of the most exciting areas of modern physical science as it encompasses a range of techniques rather than a single discipline. It stretches across the whole spectrum of science including: medicine and health, physics, engineering and chemistry. Providing a deep understanding of the behaviour of matter at the scale of individual atoms and molecules, it provides a crucial step towards future applications of nanotechnology. The remarkable improvements in both theoretical methods and computational techniques make it possible for modern computational nanoscience to achieve a new level of chemical accuracy. It is now a discipline capable of leading and guiding experimental efforts rather than just following others. Computational Nanoscience addresses modern challenges in computational science, within the context of the rapidly evolving field of nanotechnology.

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