Work is underway in our group to design and produce
molecular-level implementations of the basic elements of
photovoltaic cells, solar cells, molecular devices for
electronically genome regulation and digital and postdigital
computers. The resultant classical and quantum molecular devices
could be used for much faster, low power logic, simplified high
speed memory in digital (classical and quantum logic) molecular
computers, cellular automata and neuromolecular networks.

The molecular implementation (MI) of two-, three-,
four-variable logic functions, summators of neuromolecular
networks, and cells of molecular cellular automata have been
designed based on the results of quantum mechanical calculations
of photo-induced electron donors, electron insulators, and
electron acceptors, as well as fullerene and endohedral fullerene
molecules. A complete set of sixteen MI of two-variable logic
functions (for example OR, AND, IMPLICATION, EQUIVALENCE,
DIFFERENCE, etc.) has been designed and the use of MI of
two-variable molecular logic function initial basis sets has been
proposed ({OR, AND, NEGATION} or {NOR}, or/and {NAND}). See in
more detail [2-6].

We have plans to perform quantum mechanical searches for novel
advanced photoactive molecules to be used to design and construct
classical and quantum nano- and pico-size molecular devices.
Simulations of MI of photovoltaic cells, solar electromagnetic
radiation energy converters, variable resistors, and summators as
well as theoretical design of molecular and quantum neural
networks will be carried out using already completed quantum
mechanical calculations of organic electron insulators,
photo-induced electron donor and electron acceptor molecules,
photoactive supermolecules, electron donor and electron acceptor
oligomers, empty and endohedral fullerene molecules and
self-assemblies of supramolecules.

Changes in the electronic characteristics of certain
supramolecules and supermolecules (which are prospective
components of MI of basic elements of classical and quantum
digital and postdigital computers), caused by defined energy
quanta of light or single electrons acting on them, will be
evaluated. Their electronic resistance and accumulation of
electrons become altered due to charge transfer processes which
depend on certain quantum parameters of molecules: point set
groups, energies of electron levels, dipole (multipole) moments,
electron affinity, ionization potential, molecular orbitals,
electron density, electrostatic-potential derived charges, bond
orders, net atomic charges, free valences, total energy, energy
of formation, singlet and triplet UV/Visible spectra, IR and
Raman spectra, polarizabilities, hyperpolarizabilities, magnetic
moments, NMR properties, geometry optimization, atoms in
molecules properties etc. These quantum parameters of molecules
and molecular derivatives will be calculated using quantum
chemical and mechanical methods: MNDO, AM1, PM3, Hartree-Fock,
MP2, MP3, MP4, MP5, CI, CIS, Density functional (XAlpha, LYP,
BLYP, VWN5, PW91, Becke3) using MOPAC-7, GAMESS, Gaussian 94
programes.

In order to investigate electrons and holes localized on
molecular derivatives under investigation, calculations of
molecular ions will be performed; quantum coherence time will be
evaluated in all molecular devices. The designed MI of cells of
classical and quantum cellular automata will be investigated
through quantum mechanical calculations and the probabilities of
electrons hopping to various branches of elementary MI of cells
of classical and quantum cellular automata will be evaluated. The
quantum mechanical investigations of designed MI of two-, three-,
and four-variable classical and quantum logic functions will be
performed. Design of MI of classical and quantum logic functions
complete basis sets from the MI of initial basis sets will be
performed in order to design integrated MI of classical and
quantum circuits.

It will be performed quantum mechanical search for the
magnetic properties of molecule-based materials for the design of
magnetically active molecular devices.

Once designed and constructed classical and quantum molecular
devices could be used for the development of classical and
quantum logic molecular implementation digital computers,
cellular automata, neuromolecular networks and molecular devices
for electronically genome regulation.

Our References have been published:
[1]. Tamulis, A.; Braga, M. and Klimkans, A.
(1995) "Quantum Chemical Investigations of Two Fullerene
C_60 Molecules" Fullerene Science and Technology, Vol. 3,
No.5, p.p. 603-610.
[2]. Tamulis, A. and Tamulis, V. (1994)
"Molecular Electronics - Advanced Technology", Science
and Arts of Lithuania, Vol. 2, No. 4, p.p. 40-47 (in Lithuanian).
[3]. Tamulis, A.; Stumbrys, E.; Tamulis, V.;
Tamuliene, J. (1996) "Quantum Mechanical Investigations of
Photoactive Molecules, Supermolecules, Supermolecules and Design
of Basic Elements of Molecular Computers", NATO ASI series
"Photoactive Organic Materials - Science and
Applications", Edited by F. Kajzar, V.M. Agranovich and
C.Y.-C. Lee, 3. High Technology - Vol. 9, p.p. 53-66.

Reported in Conferences:
[4]. Tamulis, A.; Giceviciute-Tamuliene, J.;
Stumbrys, E.; Tamulis, V. and Nakas, A. (1995) "Quantum
Mechanical Design of Self-Assembly of Photoactive Supramolecules
and Design of Basic Elements of Molecular Devices," in: Book
of Abstracts of NATO ASI on "Physics of Biomaterials:
Fluctuations, Self-assembly and Evolution", held in Geilo,
Norway, 27 March- 06 April 1995, p. 52.
[5]. Tamulis, A., Stumbrys, E., Tamulis, V.,
Giceviciute-Tamuliene, J. and Nakas, A. (1995) "Stability
Investigations of Small Empty and Endohedral Fullerene Molecules,
Disc-like Supramolecules and Design of Basic Elements of
Molecular Computers," in: Book of Abstracts, NATO ASI on
"Localized and Itinerant Molecular Magnetism: From molecular
Assemblies to the Devices", 22 April-03 May, 1995, Tenerife,
Spain, p. 520.

Accepted by journals:
[6]. Tamulis, A. and Tamulis, V. (1995)
"Quantum Mechanical Design of Basic Elements of Molecular
Computers", accepted: Newsletter #8 of International Society
for Molecular Electronics and BioComputing, 4 figures.
[7]. Balevicius, L.M., Stumbrys, E., Tamulis, A.
(1996), "Conformations and Electronic Structure of Fullerene
C_24 and C_26 Molecules", accepted: Fullerene Science and
Technology, vol. 5, No 1, 1997, 12 pages, 2 figures, 1 table.

*Corresponding Address:
Dr. Arvydas Tamulis,senior research fellow Institute of
Theoretical Physics and Astronomy, Laboratory of Theoretical
Molecular Electronics
A. Gostauto 12, Vilnius 2600, Lithuania
Home address: DIDLAUKIO 27-40, Vilnius 2057, Lithuania
tel#: work +(370-2)-620861 or home +(370-2)-778743; fax#:
+(370-2)-224694 or +(370-2)-225361; e-mail: TAMULIS@ITPA.LT or GICEVIC@ITPA.LT