Liudmila N. Kuleshova

e-mail: lukul52@yahoo.com

CRS4, Parco Scientifico e Tecnologico, POLARIS, Edificio 1, 09010 PULA (CA - Italy)

phone +39 3463092725

email :lukulki@crs4.it

Education

1970-1975 Student of the Chemical Department of Moscow M.V. Lomonosov State University,

1975-1978 Postgraduate student (Physical-Chemical Specialty) of the Chemical Department of Moscow M.V. Lomonosov State University

Title of the PhD thesis:“Crystal-chemical Analyze of H-bonding in organic Molecular Crystals” 1982 Main publication of the thesis materialsL.N. Kuleshova, P.M. Zorky.Graphical Enumeration of Hydrogen-Bonded Structures.Acta Cryst. (1980) B36, 2113-2115.L.N. Kuleshova, P.M. Zorky . H-Bond Length in Homomolecular Organic Crystals.Acta Cryst. (1981). B37.1363-1367.L.N.Kuleshova, V.G. Zyrelson, R.P. Ozerov. The Lattice-Energy Calculations in Organic Crystals.Acta Cryst. (1982). A38. 707-710.

1980-1990 Researcher, Department of Organic Chemistry in Moscow D.I. Mendeleev University of chemical technology. Specialize in high performed NMR of organic bioactive compounds. (15 publications)1990-1995 Docent, Department of Inorganic Chemistry and Crystallography in Moscow P. Lumumba University,. Course of Lessons “Monocrystall and polycrystalline (powder) X-ray analyze and Crystal Chemistry”.

1996-2005 Senior researcher, N.A. Nesmeyanov Institute of Organoelement compounds Russian Academy of Science (INEOS RAS) (above 30 publications)

In INEOS RAS I worked in the field of Crystal Engineering and had two project of Russian Foundation for Base Research (RFBR, Russia): 1) 00-03-32840A “Molecular crystals engineering. The study of factors resulting to formation of acentric crystal structures and design of organic materials possessing with nonlinear optical properties” and 2) 03-03-32716A “Pseudosymmetry as a positive factor in a search and design of crystals possessing with structure-dependent physical properties” In collaboration with D.W.M. Hofmann we have developed the approach for aims of crystal engineering, taking into

account regularities of crystal structure formation and results of theoretical crystal structure prediction (D.W.M. Hofmann, L.N. Kuleshova M.Yu .Antipin. Supramolecular synthons and crystal structure prediction of organic compounds. Crystal Growth @ Design, 4(6), 1395-1402, 2004) and proposed the algorithm for crystal structure determination from indexed and un-indexed powder diagrams (D.W.M. Hofmann, L.N. Kuleshova. New Similarity Index for C rystal Structure Determination from X-Ray Powder Diagrams. J. of Applied Crystallography. In press.), which was successfully used for crystal

structure solution of un-indexed powder diagrams of several organic pigments and ferrocenyl containing liquid crystals. 2006 – guest researcher in group of FC2007- … consultant of group fuel cells and solar energy of CRS4

work in field of MD simulation, with interests in new force fields developments, modelling membranes for fuel cells and gas

separation.

Selected Recent Publications:

1. L. Pisani, M. Valentini, D.W.M. Hofmann, L.N. Kuleshova, B. D'Aguanno An analytical model for the conductivity of polymeric sulfonated membranes Solid State Ionics (2008),179, 465 476

2. Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno Molecular dynamics simulation of hydrated Nafion with a reactive force field for water J. Mol. Mod. (2008), 14, 225-235

3. Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno A new reactive potential for the Molecular Dynamics simulation of liquid water. Chem.Phys.Lett. (2007), 448, 138-143

4. M.V. Makarov, L.N.Kuleshova, D.W.M.Hofmann, V.P.Djadchenko,and M.Yu.AntipinFerrocenylbiphenyl- and Ferrocenylterphenyl- Containing Liquid Crystals: Precursors, Properties and Structures. Crystallography Reports. (2006), 51, 792-803

5. D.W.M.Hofmann and L.N.KuleshovaA Method for Automated Determination of the Crystal Structure from X-ray Powder Diffraction Data, Crystallography Reports. (2006). 51. 452-460.

6. D.W.M.Hofmann and L.N.KuleshovaA New similarity index for crystal structure determination from X-ray powder diagrams.Journal of Applied Crystallography (2005) 38, 861-866.

7. D. W. M. Hofmann and L. N. Kuleshova:New Force Field for Molecular Simulation and Crystal Design Developed based on the Data Mining

MethodCrystallography Reports (2005) 50, 335-337.

8. Л.Н. Кулешова, Д.В.М. Хоффманн, М.Ю. АнтипинСистематические исследования общих закономерностей строения и предсказание кристаллической структуры органических соединений

Журнал Кристаллография (2005) 50, 199-208

9. D. W. M. Hofmann, L. N. Kuleshova and M.Yu AntipinSupramolecular Synthons and Crystal structure prediction of Organic CompoundsCrystal Growth & Design (2004) 4, 1395-1402.

10.L. N. Kuleshova, D. W. M. Hofmann und M. Yu AntipinSystematic investigations on general structural features of organic molecular crystals and crystal structure prediction, Crystallography Reports, 49, 10-19 (2004).

Some other publication:

L.N. Kuleshova, M.Yu. Antipin. Cambridge Structural Database as a tool for studies of general structural features of organic molecular structures.Russian Chemical Reviews (1999). 68. 1-18.

L.N.Kuleshova, V.N. Khrustalev, M.Yu. Antipin. Role of Molecular Association in Formation of polysystem Crystals of some Hydroxyl-Containing Compounds. Crystallography Reports. (2000). 45. 953-960. L.N.Kuleshova, V.N. Khrustalev. The role of hydrogen Bonds in Molecular Packing in Crystals. Crystallography Reports. (2000). 45. 78-86. V.N. Nesterov, L.N. Kuleshova, M.Yu. Antipin. Formation of Crystal structure of Cyanovinyl benzene Derivatives: X-ray Structure Investigation of Ethyl Esters of 3,4-Dimethoxy-, 3,4,5-Trimethoxy-, 4-Fluorobenzylidenecyanoacetic Acids. Crystallography Reports. (2001). 46. 402-410. L.N.Kuleshova, M.Yu. Antipin.General Structural Features of Centric and Acentric Polymorphic Pairs of Organic molecular Crystals. I. Polymorphic Pairs P21/c-P212121. Crystallography Reports. (2002). 47. 303-315.

L.N.Kuleshova, M.Yu. Antipin. General Structural Features of Centric and Acentric Polymorphic Pairs of Organic molecular Crystals. II. Polymorphic Pairs P21/c-P21, P21/c-Pc, P21/c-Pna21. Crystallography Reports. (2003). 48. 293-314.

L.N.Kuleshova, M.Yu.Antipin, I.V.Komkov.The role of molecular association in the formation of crystals with Z'>1 of some hydroxy-containing compounds.J. Mol. Struc.(Theochim) 2003, v.647, pp.41-51. L.N.Kuleshova, M.Yu.Antipin, V.N.Khrustalev.Polymorphism and Design of Noncentrosymmetric Crystals of some Hydrazone-containing compounds. Crystallography Reports. (2003). 48. 645-652. L.N.Kuleshova, M.Yu.Antipin, V.N.Khrustalev.Design of Molecules and Noncentrosymmetric Crystals od 3-(4-Nitrophenyl)-2-Phenylacrylic Acid Derivatives. Crystallography Reports. (2003). 48. 73-83. L.N.Kuleshova, B.B.Averkiev, M.Yu.Antipin.Conformational Polymorphism of N-(4-Butoxyphenyl)-4-(4’-Nitrophenyl)-2- Thiazolamine. Crystallography Reports. (2004). 49. 886-894.

Conference contributions for this period16th Annual Meeting of the German Society for Crystallography, Erlangen, Germany March 3-6, 2008oral presentation: Application of a new similarity index for automatic structure determination and cluster analysis of powder diagrams..Soft, Complex, and Biological Matter Conference, Citt? del Mare, Terrasini, Sicily, July15-19, 2007Contributed poster presentation: A New Reactive Force Field, RFF, for the description of the structure and proton transport in water, strong acid solutions and polymeric membranes.Polymer Batteries-Fuel Cells, PBFC-2007 , Rome, Italy, June 11-14, 2007

oral presentation: Theoretical evaluation of structural and dynamical properties of Nafion and composite Nafion membranes.Conference on "From Physical Understanding to Novel Architectures of Fuel Cells", Trieste, Italy, May 21-25, 2007oral presentation: New Reactive Force Field for Proton Transport in Water, Acid Solutions and Polymeric Electrolyte Membranes .Proton transport in Polymeric Membranes: Modern Trends in Simulation Methods and Experimental Techniques, Pula, Italy, October 15-18, 2006 oral presentation: Simulation of composite Nafion fuel cell membranes .Member of organizing committee

11.This page was last modified on 15. Aug 2008