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Fedor Naumkin
         
Associate Professor (Chemistry)
    
Education & Appointments:
M.Sc.,
1987, Moscow State Physics & Engineering Institute,
Russia
Ph.D., 1992, General Physics Institute, Russian Academy of
Sciences, Moscow, Russia
Research Associate, 1987-1994 General Physics
Institute (RAS), Moscow, Russia
Royal Society Postdoctoral Fellow,
1994-1995, School of Chemistry, University of Sussex,
Brighton, UK
MPI Visiting Scientist, 1995-1996, Institute of Theoretical
Chemistry, University of Stuttgart, Germany
INTAS Visiting
Researcher, Summer 1996, Department of Chemistry, University of
Cambridge,UK
Research Associate, 1996-1998, Department of Chemistry,
University of Waterloo, ON, Canada
Visiting Assistant Professor,
1998-2004, Department of Chemistry, University of
Toronto, ON,
Canada
Assistant Professor, 2004-2009, Faculty of Science,
UOIT, Oshawa, ON, Canada
Associate Professor, 2009-present, Faculty of Science,
UOIT, Oshawa, ON, Canada
TEACHING
Fall:
CHEM 2010U
Structure & Bonding
CHEM 3140U Physical Chemistry for Life Sciences
Winter:
CHEM 4060U
Quantum Chemistry and Spectroscopy
PHY 2050U Thermodynamics & Heat
Transfer
RESEARCH
General
domain: Theoretical and Computational Chemistry / Chemical
Physics
Focus: Interdisciplinary areas of Materials-oriented
Cluster Science and Nanoscience
Objects:
Nanometer-sized systems (atomic and molecular complexes and
clusters, atoms and molecules at surfaces, interfaces at molecular level)
and related phenomena (intermolecular interactions, etc.).
General aims:
- prediction of new stable structures and compositions,
- investigation of relationships between various properties,
- design of systems with desirable characteristics.
Methodology:
Development of novel approaches to accurate calculations
and efficient representation of electronic structure and related properties
of polyatomic nano-scale systems
including molecules, weakly bound complexes, clusters in gas phase
and on cluster/crystal surfaces.
Flexible combination of high-level ab initio methods
(by means of modern quantum-chemistry software) and model procedures
in order to treat a polyatomic nano-system in its full dimensionality
while transferring the accuracy achievable for its smaller fragments.
Potential applications:
- development of new materials with unique properties (structural, electronic, optical, mechanical, electric, magnetic),
- selective and tunable catalysis, cluster-cage confined, induced and steered reactivity,
- molecular electronics/photonics and machinery,
- molecular storage and transport,
- energy storage and controlled release at molecular level.
Funding:
UOIT
NSERC
SHARCnet
Examples:
- Gallery of
intermolecular potentials
- Gallery of rare-gas based
clusters
- Mesmerising nano-dance:
molecules on solid (Si) surfaces
- Gallery (brief) of doped metal clusters and intermolecular complexes (
  
part-clickable! ):
More to follow
Selected Recent Publications:
F. Y. Naumkin and D. J. Wales,
H2 molecules encapsulated in extended Ben cluster cages: Toward light-metal nanofoams for hydrogen storage.
J. Phys. Chem. A 115 (2011) 12105-12110.
[Abstract]
F. Y. Naumkin,
Rational design of mixed nanoclusters:
Metal shells supported and shaped by molecular cores.
Chap. 2 in: RSC Theor. and Comput. Chem. Series,
Computational Nanoscience,
Ed. E. Bichoutskaia, 2011, pp. 26-57.
[Abstract, Paper]
G. Kochhar and F. Y. Naumkin,
Insertion complexes of an organic molecule trapped in ion-pairs.
New J. Chem. 34 (2010) 2932-2936. [Abstract,
Paper]
[
Prequel, Paper]
F. Y. Naumkin,
Complexes of Be and Mg with unsaturated hydrocarbon molecules:
inter- and intramolecular cooperativity of binding.
Chem. Phys. Lett. 499 (2010) 203-208. [Abstract,
Paper]
P. McNelles and F. Y. Naumkin, A small molecule in metal cluster cages:
H2@Mgn (n=8 to 10).
Phys. Chem. Chem. Phys. 11 (2009) 2858-2861. [Abstract, Paper]
F. Y. Naumkin, Towards gold shells
shaped by carbon cores: From a gold cage to a core-shell aurocarbon.
Chem. Phys. Lett. 466 (2008) 44-49. [Abstract,
Paper]
F. Y. Naumkin, Flat-structural motives in small alumino−carbon
clusters CnAlm (n = 2-3, m = 2-8).
J. Phys. Chem. A 112 (2008) 4660-4668. [Abstract,
Paper]
H. Leung
and F. Y. Naumkin, Induced super-halogen behaviour of metal moieties
in halogen-doped clusters:
LinI(−) and
AlnI(−), n = 13, 1, 2, 3.
J. Phys. Chem. A 110 (2006), 13514 - 13520. [Abstract,
Paper]
[Sequel,
Paper]
F. Y. Naumkin, Induced hyper-valence of carbon in metal:fluorocarbon complexes.
Phys. Chem. Chem. Phys. 8 (2006) 4402-4404. [Abstract, Paper]
[Sequel,
Paper]
F. Naumkin, Nano-jewellery: C5Au12 - a gold-plated
diamond at molecular level.
Phys. Chem. Chem. Phys. 8 (2006) 2539-2545. [Abstract, Paper] [Praise]
F.
Y. Naumkin and F. R. W. McCourt, Ab initio-based PES extrapolated using
transferable atom-atom potentials,
and predicted MW spectrum of the
Ar-O2(X3Σg−) complex.
Mol.
Phys. 102 (2004) 37-45. [Abstract,
Paper] [Prequel]
F. Y.
Naumkin, J. C. Polanyi, and D. Rogers, Reaction of chlorinated benzenes
with Si(100)2×1: A theoretical study.
Surf. Sci. 547 (2003)
335-348. [Abstract,
Paper] [Prequel], [Sequel]
F.
Y. Naumkin and D. J. Wales, Diatomics-in-molecules potentials
incorporating ab initio data:
Application to ionic, Rydberg-excited, and
molecule-doped rare gas clusters.
Comp. Phys. Comm. 145 (2002)
141-155. [Abstract,
Paper]
[Prequels:
Ionic, excited, doped]
Earlier
papers
Full list
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