Name: Arvydas TAMULIS
Citizenship: Lithuanian, citizen of the Republic of Lithuania, born in Taurage, Lithuania on 18th of
March 1948.
Home address: Didlaukio 27-40, Vilnius 08320 , Lithuania; Mobile Tel.: +370-69919397.
Business address: Institute of Theoretical Physics and Astronomy of Vilnius University, rooms 332 and 453, A. Gostauto 12,
Vilnius 01108, Lithuania; Tel. +(370-5)-2625036 or +(370-5)-2620861 Fax: +(370-5)-2125361;
WEBsite: http://www.itpa.lt/~tamulis/
Experience, education:
2005 visiting scientist at the EES-6 at the Los Alamos National Laboratory, USA (February, July), host Professor Steen
Rasmussen.
2002-2003 visiting scientist at the Centre for Nonlinear Studies at the Los Alamos National
Laboratory, USA (from November
2002 to March 2003), host Professor G. Berman.
2000 visiting scientist at University of California, Davis, USA (from 28 January to 28 February), host Professor A.L. Balch.
1998 and 1999 visiting scientist at Groupe Composants Organiques, DTA-LETI-DEIN, Service de
Physique Electronique, CEA
Saclay, Gif sur Yvette, France (from 08 September to 07 November 1998 and from 04 October to
03 December 1999), host
Professor J.-M. Nunzi.
1997- visiting scientist and Max-Planck-Institute of Colloids and Interfaces (Max-Planck- Institut für Kolloid- und
Grenzflächenforschung), Berlin, Germany (host Prof. D. Vollhardt, May 1997).
1996-present Senior Research Fellow at the Institute of Theoretical Physics and Astronomy, Vilnius
University, Lithuania.
1996 Visiting Scientist at the ISSECC-CNR, Florence, Italy (from 08 January 1996 to 08 May
1996), host Professor C. Mealli.
1991-1996 Research Fellow at the state Institute of Theoretical Physics and Astronomy, Vilnius,
Lithuania.
1993 Legalized as Doctor of Natural Sciences in Lithuania.
1992 Visiting scientist in Chalmers University of Technology, Department of Physical Chemistry,
Gothenburg, Sweden (from 01
August 1992 to 15 December 1992). Host Professor S. Larsson.
1985-1990 Research Fellow at the Institute of Physics of the Lithuanian Academy of Sciences.
1985 Ph.D. degree of the Theoretical and Mathematical Physics. Theses entitled "Quantum
Mechanical Investigation of
Electronic Structure and Orbitals of Molecular Fragments and Selection Rules for Fragment Joining to Molecules".
1975-1985 Junior Research Fellow at the Institute of Physics of the Lithuanian Academy of
Sciences.

1971-1975 Junior Research Fellow at the Institute of Physics and Mathematics of the Lithuanian
Academy of Sciences.
1971 Master of Theoretical Physics, Graduation from Vilnius University.
Principal directions of research:
Research in 1969-1977 years:
Quantum mechanical investigations of electronic structure of organic and biological molecules and intermolecular forces between these molecules.
Research in 1975-1984 years: investigations of molecular fragments in the framework of computation quantum chemistry and point set symmetry group theory.
Research in 1985-1988 years:
Modeling of the processes of photogeneration and photosensibilization in carbazolyl containing photoconductors.
Research in 1989-1992 years:
Quantum chemical investigations of electronic structure of organic supermolecules and supramolecules, selection rules of their self-formation in molecular nanotechnology, design and quantum chemical investigation of photoactive molecular devices.
Research in 1992-1993 years:
Quantum chemical investigations of empty and endohedral fullerene C60 molecules as well as systems of two C60 molecules and design of molecular logic devices.
Research in 1994-1996 years:
Quantum mechanical investigations of stability of small empty and endohedral fullerene molecules
C20+2n, n= 0, 2, 3,..., 16,
20 and disc like pentayne-containing supramolecules and design of molecular implementation of two, three and four variable logic functions, cells of molecular cellular automata, summators of neuromolecular networks and devices for genome regulation. Quantum chemical investigations of clathrates of C60 + CS2.
Research in 1997-1998 years:
Quantum mechanical investigations of superconductivity of alkali doped fullerenes, transition metal catalytic reactions of organophosphorus compounds and molecular triggers.
Research in 1998-1999 years:
Multivariable anisotropic logically controlled random-walk molecular devices (molecular motors), organometallic complexes, excited states of molecular logical and other molecular electronics devices.
Research in 2000 year:

a) spectra of fluorescein molecule anions; b) electronic and geometric structure of endohedral fullerene molecules: Sc3NC80,
ErSc2NC80 , Sc3NC60 and light controlled molecular electrical and magnetic switches; c) series of fullerene dimers
C120[2+2], OC120 [2+2], SC120[2+2], CH2-C120[2+2], d) series of aza-fullerene NC59-NC59 dimers and light controlled molecular machines; e) electronic and geometric structure of biliverdin derivatives and their dimers.
Research in 2001 year: a) Design of single supermolecule classical logic gates using Density Functional Theory Time
Dependent method (DFT-TD).
Single electron hopping is evaluating and visualizing by our written software; b) Charge transfer
DFT-TD investigations of
CdS nano-particles covered by organic molecules. Single supermolecule fluorescencing and nanomedicine devices; c) design of molecular NMR and ESR quantum computing devices based on biliverdin derivatives and endohedral fullerenes (one is
ErSc2N@[CCl2 CCl 2NCl]C80); d) design of light driven multivariable molecular logic machines and electron hopping visualization.
Research in 2002 year:
Design of NMR quantum computing devices based on aza-fullerene C48N12 derivatives; issuing first paper describing new idea concerning molecular quantum computing life; search for stable neutral radical molecules suitable for ESR quantum computing.
Research in 2003 year:
Formulated the necessary operating conditions for neutral radical molecules suitable for ESR quantum computing in self-assembled monolayer (SAM) systems: i) a tailoring group, to be attached to a substrate; ii) a noncompensated chemical bond, responsible for an unpaired spin must be strong enough; iii hyperfine splitting should be small avoiding atoms with large Fermi contact coupling in the region of a delocalized unpaired electron spin density; Quantum mechanical investigations of electronic structure of fragments of peptide nucleic acid (PNA) and energy of formation of their pairs.
Research in 2004 year:

Electron and spin density transfer in excited states of neutral radical molecules suitable for ESR quantum computing;
Quantum mechanical investigations of electronic structure of fragments of PNA with implemented sensitizer molecules and energy of formation of such a photo-sensitive PNA pairs.
Research in 2005 year:
In order to better understand the origin of life and support the production of artificial living organisms and programmable nano-biorobots, we have modeled the self-assembly of artificial organisms composed of hundreds of thousands of atoms. For the self-assembly of nucleobases and light harvesting systems in water solution, we used quantum mechanical (QM) density functional theory (DFT) and the semiempirical PM3 method in the Gaussian 03 and GAMESS-US packages. For the self-assembly of double-layers of lipid molecules in water solution and the formation of the overall artificial protocell we used molecular mechanics (MM) in GROMACS software. Self-assembly modeling of peptide nucleic acid (PNA) based minimal living organisms was performed using software we developed for building PNA double helices. QM DFT simulations, which include electron correlations confirm that the water molecules which surround the entire bioorganic complex stabilize it. The complex modeled consists of a 1,4-bis(N,N-dimethylamino) naphthalene sensitizer molecule which is covalently bonded to a PNA fragment, a lipid precursor molecule, and a fragment of the lipid molecule monolayer which bounds the complex.
The usage of exact QM DFT and MM GROMACS modeling indicates the possibility of the emergence of PNA based minimal life some
3.8 – 3.5 billion years ago in the hot, harsh conditions of the early Earth.
Quantum mechanical search of various sensitizers and intermolecular insulator bridges enhancing the yield of photodissociation reactions of various precursors of lipids in the artificial living organisms taking into account surrounding water molecules.

In order to make lipid molecules, time dependent (TD-DFT) simulations show that the energy of excitation and charge transfer trajectories depend on the distance and orientation between sensitizer and lipid precursor molecules.
TD-DFT simulations of artificial living systems predict that from the first OR the fifth excited electronic states of a bioorganic complex implemented with either 1,4-dihydroquinoxaline or 1,4-bis(N,Ndimethylamino) naphthalene sensitizer molecules, electron charge transfer can occur from the sensitizer molecules to the lipid precursor molecule. This is the OR function in classic Boolean logic, but there exists a small possibility of reversible electron tunneling back to the sensitizer molecule, it is actually a quantum logic OR function. This reversible OR logic function controls the metabolic photodissociation of the lipid precursor molecule that will obviously show localization of the lowest unoccupied molecular orbital (LUMO) in the first and fifth excited states of the waste end of the lipid precursor molecule.
Analysis of the highest occupied molecular orbital (HOMO) and LUMO in the third excited state shows the trajectory of the electron tunneling being from the sensitizer to the cytosine-PNA where it should induce photodissociation of complementary C-G hydrogen bonds or other processes related to PNA replication.
TD-DFT simulations of the bioorganic complex implemented with a syringate molecule show that in the first excited electronic state electron charge and spin density transfer will occur from this neutral radical to the lipid precursor molecule when the electron spin is up in the second electronic excited state while there is no electron and spin density transfer when the electron spin is down in the first electronic excited state. This is a NOT logic function in quantum logic. This NOT quantum logic function should be able to control metabolic photodissociation of lipid precursor molecule that will obviously show localization in the LUMO of the first excited state of the waste end of the lipid precursor molecule.

Our quantum simulations show the possibility of experimental synthesis of quantum logic controlled artificial organisms.
Creation of molecular quantum computing organisms may have already occurred in the first stages of life’s emergence on Earth or may exist elsewhere on the hot planets near the stars possessing strong magnetic fields.
Research in 2006 year:
It was used quantum mechanical (QM) electron correlation time dependent density functional theory (TD DFT) method in both the Gaussian 03 and GAMESS-US packages to investigate various self-assembled photoactive bioorganic systems of artificial minimal cells based on peptide nucleic acid (PNA).
The electron correlation hydrogen bonds and Van der Waals interactions that result from the addition of water and fatty acid molecules play the critical role in quantum self-assembly of photosynthetic center and functioning of the photosynthetic processes in artificial minimal cells. The distances between the separated sensitizer, fatty acid precursor (pFA) and water molecules are comparable to Van der Waals and hydrogen bonding radii and therefore we may regard these minimal cells as single electron conjugated supramolecules that we can deal with using an electron correlated TD
DFT models. These nonlinear quantum interactions compress the overall system resulting in a smaller gap between the HOMO -
LUMO and photoexcited electron tunneling from sensitizer to pFA molecules.
Our presenting quantum self-assembled model of the photosynthetic systems includes a PNA fragment which is covalently bonded to a 1,4-bis(N,N-dimethylamino) naphthalene or Ru(bipyridine)32+ sensitizer molecules, pFA, fatty acid (FA) molecules constituting the 4 nm size micellar container’s inner monolayer with water. The small 10 nm difference of the experimental absorption spectra peaks in comparison with our QM calculated it is possible to understand because of more water and fatty

acid molecules exist in the real photosynthetic center of minimal protocells [1, 2] and makes possible to search for new sensitizers. The slightly shorter wavelength given by the model is also consistent with our finding that the inclusion of more water and fatty acid molecules in the models resulted in longer wavelengths for the absorption spectrum. The shift of the absorption spectrum to the red for the artificial minimal cell photosynthetic center might be considered as the measure of the complexity of this system.
The small 10 nm difference of the experimental absorption spectra peaks in comparison with our
QM calculated confirm that our chosen method of designing single electron transfer minimal cells might be useful also for wide implementation in the nano photodevices and molecular computers.
We have performed quantum mechanical investigations of effective photosynthetic system consisting of good sensitizer
Ru(bipyridine)32+ working under the exciting of visible light in the region from 455.18 nm to
402.85 nm and relaxing due to passing electron from good electron donor 8-oxo-guanine-PNA molecule.
Influence of hydrogen bonded cytosine molecule result the shift of the lowest intense excited state wavelength from 455.18 nm to 456.99 nm, i.e. 1.81 nm to red region. The highest intense excited state shifted from 402.85 nm to 401.49 nm, i.e.
1.36 nm to blue region. This is usual process of splitting of spectrum of complex quantum system due to hydrogen bonding interaction with additional molecule.
[1] A. Tamulis, V. Tamulis A. Graja; Journal of Nanoscience and Nanotechnology, vol. 6, 965-973
(2006).
[2] Arvydas Tamulis, Vykintas Tamulis, Hans Ziock, Steen Rasmussen, “Influence of Water and
Fatty Acid Molecules on Quantum
Photoinduced Electron Tunnelling in Photosynthetic Systems of PNA Based Self-Assembled
Protocells”, printing process in the book “Multi-scale Simulation Methods for Nanomaterials”, eds. R. Ross and S. Mohanty, John
Wiley & Sons, Inc., New
Jersey, 2007.
Membership:

Founding Member of the International Society for Molecular Electronics and BioComputing
(ISMEBC) from 1989. Member of the
European Optical Society (EOS)
Member of the International Society for the Study of the Origin of Life (ISSOL) from 1994.
Member of SPIE-The International Society for Optical Engineering from 2000.
Member of Management Committees:
1.COST D27 “Prebiotic Chemistry and Early Evolution” action from 2002 year and
2.COST D35 “ From Molecules to Molecular Devices: Control of Electronic, Photonic, Magnetic and Spintronic Behaviour” action from 2005 year.
Conferences, Lectures:
1. Poster presentations in more than 80 conferences and symposia in Lithuania, Russia, Poland,
England, Wales, Scotland,
Germany, Japan, Denmark, Norway, Sweden, Italy, Spain, France, Netherlands and USA.
2. Oral presentations at the NATO ARW on The Synergy Between Dynamics and Reactivity at
Clusters and Surfaces (Drymen, near
Glasgow, Scotland, 1994); International Workshop on Quantum Communications and Measurement
(Nottingham, U. K., 1994); NATO
ASI on Localized and Itinerant Molecular Magnetism. From Molecular Assemblies to the Devices
(Tenerife, Spain, 1995); NATO
ASI on Photoactive Organic Materials. Science and Applications (Avignon, France, 1995); NATO
ARW on Polymers and Composites for Special Applications (Poznan, Poland, 1999); NATO ARW on Multiphoton and Light Driven
Multielectron Processes in
Organics: Materials, Phenomena, Applications (Menton, France, 1999); Photonics West 2000 SPIE
Conference on Organic
Photonics Materials and Devices II (OE04) (San Jose, USA, 2000); Second International
Symposium on Optical Power Limiting
(Venice, Italy, 2000),Workshop on Life (Modena, Italy, 2000); NATO ARW on Molecular Low
Dimensional and Nanostructured
Materials for Advanced Applications (Poznan, Poland, 2001; NATO ARW on "Organic
Nanophotonics", Aix-en-Provence,
France, August 25-29, 2002; NATO ARW on Dynamic Interactions in Quantum Dot Systems,
Puszczykowo, Poland, May 16-19, 2002;
International Conference 'Self-Formation. Theory and Applications', 26-28
November, 2003, Vilnius, Lithuania;

Third Annual Meeting COST Action P10 "Physics of Risk" & Workshop on
"Complex System Science",
Vilnius Lihuania, 13-16 May, 2006;
3. Invited Lectures:
EU COST D27 conference, COST D27 Final Evaluation conference “Prebiotic Chemistry and Early
Evolution”, Inter – University
Center, Dubrovnik, Croatia, May 11 - 13, 2007.
EU COST D27 conference “Chembiogenesis 2006”, Barcelona, Spain, December 14 – 17, 2006;
„Basic Questions about the Origin of Life“, Question 9: Artificial life“, International School on
Complexity – 4th Course,
Italy, Erice, 2-5 October, 2006;
EU COST D27 conference “Chembiogenesis 2005”, Venice, Italy, September 28 – October 01,
2005;
EES-6/CNLS at the Los Alamos National Laboratory (LANL), USA (February, July 2005), host
Professor Steen Rasmussen;
CNLS/LANL December-January 2002-2003 (host professor G. Berman);
NATO ASI on Molecular Electronics: Bio-sensors and Bio-computers, Pisa, Italy, June 24 - July 4,
2002; University of New
Mexico, AHPCC, USA (host Prof. S. Karna, March 2001);
Institute of Physics and Astronomy, University of Aarhus, Denmark (host Prof. K. Langanke, April
1998);
Vilnius University, Department of Chemistry (5 times, host Prof. P. Adomenas, 1977-1990);
Vilnius University, Department of Chemistry (host Prof. G. Dienys, 1974);
Institute of Biochemistry, Lithuanian Academy of Sciences (3 times, host Prof. K.
Konstantinavicius, 1973-1979).
Publications:
List of scientific publications : 196 scientific works. The most important papers were published in journals: Lithuanian
Journal of Physics, Journal of Structural Chemistry (in Russian language), Die Makromoleculare
Chemie, Progress in Colloid and Polymer Science, Fullerene Science and Technology, Viva Origino (1998, 2007), Mol. Cryst.
Liq. Cryst., Synthetic Metals,
Inorganica Chimica Acta, Nonlinear Optics, Biotech News International, Journal of Non-linear
Optics & Quantum Optics,
Solid State Phenomena; in SPIE Proceedings in 1998, 2000 and 2001; in NATO ARW and ASI book series 1996 and
1999/2000/2001/2002/2003 issues; 11th chapter in Handbook of Photochemistry and
Photobiology", Vol. 3

"Supramolecular Photochemistry, 2003; Proceedings of the XIIth Rencontres de Blois
"Frontiers of Life"
(2003), Structural Chemistry (2003, 2004), J. of Nonlinear Optics (2003), Solid State Phenomena
(2004), Nonlinear Analysis:
Modelling and Control (2004), Fullerenes, Nanotubes and Carbon Nanostructures (2005), Journal of Nanoscience and
Nanotechnology, vol. 6, 965-973 (2006), Origins of Life and Evolution of Biospheres vol. 37
(2007), Journal of Computational and Theoretical Nanoscience (2007).',