Dear Madams/Sirs, On behalf of the SCI 2001 Organizing Committee we would like to invite you to participate in The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computing". which will be held in Orlando, Florida, USA, from July 22 - 25, 2001. Therefore, we are sending you the respective Call for Papers. We are making emphasis on the area of Nanotechnologies. You can find information about the suggested steps for invited session organization in the Call for papers and in the conference web site (http://www.iiis.org/sci/). After reviewing the enclosed extended abstracts included in our invited session: 'Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computing' the Organizing Committee informed us that our invited session has been definitely approved, therefore, it will be inserted in the conference program, as long as we receive the camera-ready papers and authors registrations in the conference, on the respective deadlines: May 09, 2001. Deadline for papers acceptation's. May 23, 2001. Deadline for camera-ready papers: hard copies and electronic versions With best regards. Yours sincerely, Arvydas Tamulis ************************************************ Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Theoretical Molecular Electronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mail: [EMAIL PROTECTED]; WEBsite: http://www.itpa.lt/~tamulis/ fax: +(370-2)-225361 or +(370-2)-224694 Phone: +(370-2)-620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Phone: +(370-2)-778743 *************************************************** P.S. List of included to our invited session 'Elementar Processes...' extended abstracts: 1. P. Kosobutsky, M. Lobur, Ja. Kosobutskyy, T. Slyusarchyk, (Ukraine) "Modelling of Time Relaxation of Oscillator Energy and Correlation with Spectrum of its Forced Vibrations", applied to The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computintg", 2001. Modeling of time relaxation of oscillator energy [1] is based on the integral of one-dimensional motion investigations of a harmonic oscillator in the context of the model of linear approximation. Authors show, that some oscillator vibrates could be modulated with long-wave oscillations. They presented functions that describes the dynamic of medium resistance to the natural vibrations of the linear harmonic oscillator. Thus the energy loses of the oscillators in the resistance medium could be described. The energy exchange between the oscillator and the external source is described also. The studies indicate that oscillating damps with time, whereas the forced power of source increases ******************************************************************* 2. J. Tamuliene, A. Tamulis, Z. Rinkevicius, V. Tamulis (Lithuania), "Quantum Chemical Design of Logic Gates of Classical and Quantum Molecular Computers and Light Driven Molecular Logical Machines", applied to The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computintg", 2001. Computational investigations of azo-benzene [2] show that most probable way of trans-cis isomerization is rotation around of -N=N- where almost not exist potential barrier. Other investigated reaction coordinates are related with per linear transition state or with one N atom in-plane inversion pathway. These other reaction coordinates possess relatively large potential barriers. The experimentally observing temperature dependance on trans-cis reaction yield allow to predict that exist small probability of these other reaction coordinates. Most probably that reaction pathway is in coherence of all three above mentioned isomerization ways. OR logically controlled molecule machine designed from thiobenzene-N=N-benzene-NO2 with electron acceptor fragment -(Ph-NO2) (moving part after excitation) and two photoelectron donor parts: dithieno[3,2-b:2',3'-d]thiophene and ferocene molecules show some not intensive absorption in infrared region. Applied DFT B3PW91/SVP-Time Dependent (TD) method and our modified visualization program showed from which fragments electron is hopping in first excited state. We performed design and calculations of molecular logical devices based on organic electron donor: dithieno[3,2-b:2',3'-d]thiophene and ferocene (C10H10Fe) and electron acceptor molecules: 1,3-bis(dicyanomethylidene)indane and endohedral fullerene ErSc2N@C80 substituted derivative ErSc2N@(CH2CH2NH)C80, electron donor-bridge-electron acceptor dyads and triads including electron donor and acceptor molecules joined with -CH=CH- bridge. Design of new series molecular implementations of two variable logic functions: AND (NAND), OR (NOR) is based on quantum chemical ab initio HF/6-31G geometry optimization procedure which shows that our newly designed logical gates based on ErSc2N@C80 substituted derivativeErSc2N@(CH2CH2NH)C80 are more stable rather than based on ErSc2N@C80 substituted derivative ErSc2N@(CH2)C80. It have been optimized CdS model structure without benzenes using DFT B3PW91 method usingLanL2DZ basis. The band gap between HOMO and LUMO after such a geometry optimization is equal to 4.190 eV. After we have attached four benzenes to initial CdS model structure and after DFT B3PW91/LanL2DZ geometry optimization the gap between HOMO and LUMO become equal to 4.151 eV. The band gap is indeed close to the expected (experimentally measured by Dr. N. Kotov) value for these clusters. Therefore it was decided to design and calculate the CdS cluster with 8 phenyl ligands because experimentally, there are the data that show the decrease of the band gap with addition of phenyls. It was performed design and DFT B3PW91/6-311G** calculation of biliverdin derivatives which possess from one to six Quantum Bits generating by proton NMR for closed shell species (not including Fermi Contact interaction and other relativistic effects). Theory of our obtained different relativistic terms for open shell paramagnetically shifted proton NMR calculations is given in this paper. ************************************************************** 3. N. Moiseyev, I. Vorobeichik, (Israel) "Solving Problems in Optical Communications by Theories, Computational algorithms and Methods Originally Developed in Molecular Dynamics and Laser Phsics", applied to The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computintg", 2001. Solving problems in optical communications by computational algorithms in molecular dynamics and laser physics [3] are performing using the electric field in optical wave-guides with in-homogeneous refractive index along the propagation axis and as solutions of time-depended Schrodinger equations. The possibilities to control the power exchange between different types of optical wave-guides and cavities are investigates. The novel mechanism of power exchange control in optical couplers is induced by periodic variations of refractive index. They proposed devices that can be used for optical power coupling, optical switching, wave-length filtering and so on. The new techniques for calculation of the reflected waves are proposed. ******************************************************************** 4. S. Folling, O. Turel, K. Likharev, (USA) "Single-Electron Latching Nanoswitshes as Synapses for Self-Evolving Neuromorphic Networks", applied to The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computintg", 2001. Single-electron latching nano-switches are using for self-evolving neuromorphic networks [4]. Authors are developing new kind of a single-electron device. According to the Monte -Carlo simulation the device is typical for latching switch. The preliminary studies of two promising architectures of adaptive neuromorphic networks are based on 2D square arrays of the single-electron synaptic nodes. The architecture of "randomized distributed crossbar" are investigated also. This network actively uses virtually the whole chip area. ******************************************************************** 5. D. Kirvelis, (Lithuania) "CODING-DECODING as General Principle of the Bio-systems Functional Organization", applied to The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computintg", 2001. General CODING-DECODING principle of BioComputing systems is developing in paper [5]. Author describes informational coding-decoding processes that are in living organisms. Some typical phenomena of living nature using the terms of informational technologies are presented. Biological evolution is discussed as a changing formation and reproduction of hierarchically organized dynamic structures of coding-decoding. ********************************************************************* 6. A. Tamulis, A.K. Gaigalas (USA-NIST), Rinkevicius, J. Tamuliene, V. Tamulis (Lithuania), "Quantum Chemical Design of Molecular Logic, Fluorescencing and Nano-Medicine Robots", applied to The Fifth Multi-Conference on Systemics, Cybernetics and Informatics, Invited Session: "Elementar Processes in Atomic-Molecular Level of Classical, Quantum and DNA Computing", 2001. Quantum chemical first principles calculations [6] along with full geometry optimizations of dianion and monoanion fluorescein molecules in the ground state were performed applying the method of DFT B3PW91/6-311G** model. Dianion charge transfer investigations made by B3PW91/6-311G**-TD method showed that electron transfer incomes in fluorescein dianion molecule in during most transitions localize on one C atom joining tricycle and monocycle rings. Such a transferred electron localization on one C atom prevents the energy dissipation during HOMO-LUMO and other excitations and therefore the absorption intensity of HOMO-LUMO transition is large and fluorescence in fluorescein is efficient. Energy dissipation in monoanion transitions makes not so intensive absorption lines in comparison with dianion in first, HOMO-LUMO and other transition absorption lines because of more mixing of atomic orbitals from far situated atoms or fragments inducing charge transfer energy dissipation. Based on detailed DFT-TD spectra and charge transfer investigations of various fluorescein derivatives and electronic structure and proton NMR calculations of biliverdin derivatives such a CuOEB and others were designed molecular devices which moving and possessing fluorescence and anti-oxidant biological features. These device wer optimized by HF/6-31G method. Optimized supermolecules possess stable electronic structure and previous features of fluorescencing and anti-oxidant activities that allow to use them for nano-medicine robots. ********************************************************** On May 02 we have received fax message from Dr. Rao (University of Massachusetts, Boston, MA, USA) who informed that sent abstract "Optical computing and Information processing with biomaterials" _______________________________________________ Biojava-l mailing list - [EMAIL PROTECTED] http://biojava.org/mailman/listinfo/biojava-l
