Paweł Szarek, Ph.D.

+81 6 6850 6178
pawel.szarek@pwr.wroc.pl

Research profile

Conceptual DFT, Quantum electrodynamics, electronic structure description, enzymatic catalysis, nano-sensors, hydrogen storage systems.

 

Udział w Projektach:

Kwantowe nanostruktury półprzewodnikowe do zastosowań w biologii i medycynie * Rozwój i komercjalizacja nowej generacji urządzeń diagnostyki molekularnej opartych o nowe polskie przyrządy półprzewodnikowe, 20, 21, 22, Projekt Kluczowy POIG nr 01.01.02-00-008/08-00, 1.10.2008 - 31.03.2013

NOWOCZESNA EDUKACJA - zajęcia wyrównawcze i pozalekcyjne dla uczniów Liceum Ogólnokształcacego NR VII we Wrocławiu w oparciu o współpracę z Politechniką Wrocławską i Uniwersytetem Wrocławskim. Projekt edukacyjny dofinansowany ze środków Europejskiego Funduszu Społecznego oraz krajowego wkładu publicznego w ramach Programu Operacyjnego Kapitał Ludzki 2007-2013. Numer Projektu: WND-POKL.09.01.02-02-282/08


Publications

  1. W. Beker, P. Szarek, L. Komorowski, J. Lipiński, Reactivity Patterns of Imidazole, Oxazole, and Thiazole As Reflected by the Polarization Justified Fukui Functions, J. Phys. Chem. A 117 1596−1600 (2013) DOI
  2. P. Szarek, L. Komorowski, Modeling the electron density kernels., Journal of Computational Chemistry 32 (8), 1721-1724 (2011) DOI
  3. L. Komorowski, J. Lipiński, P. Szarek, P. Ordon, Polarization justified Fukui functions : the theory and applications for molecules, Journal of Chemical Physics 135 (1), 014109-1-014109 (2011) DOI
  4. K. Ichikawa, A. Wagatsuma, P. Szarek, C. Zhou, H. Cheng, A. Tachibana, Electronic stress tensor analysis of hydrogenated palladium clusters, Theoretical Chemistry Accounts 130 (2-3), 531-542 (2011) DOI
  5. D. J. . Henry, P. Szarek, . H. Kosuke, K. Ichikawa, A. Tachibana, I. Yarovsky, Reactivity and Regioselectivity of Aluminium Nanoclusters: Insights from Regional DFT, Journal of Physical Chemistry C 115 (5), 1714–1723 (2010) DOI
  6. K. Ichikawa, Y. Ikeda, A. Wagatsuma, K. Watanabe, P. Szarek, A. Tachibana, Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters, Int. J. Quant. Chem. 00 000–000 (2010) DOI
  7. P. Szarek, L. Komorowski, J. Lipiński, Fukui Functions for Atoms and Ions: Polarizability Justified Approach, International Journal of Quantum Chemistry 110 2315–2319 (2010) DOI
  8. P. Szarek, K. Watanabe, K. Ichikawa, A. Tachibana, Electronic stress tensor study of aluminum nanostructures for hydrogen storage, Materials science forum 638-42 (2), 1137-1142 (2010)
  9. L. Komorowski, J. Lipiński, P. Szarek, Polarization Justified Fukui Functions, Journal of Chemical Physics 131 (12), 124120 (2009) DOI
  10. P. Szarek, . H. Kosuke, K. Ichikawa, D. J. . Henry, I. Yarovsky, Regional DFT—Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage, AIP Conference Proceedings 1102 299-305 (2009) DOI [THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008]
  11. P. Szarek, K. . Urakami, C. Zhou, H. Cheng, A. Tachibana, On reversible bonding of hydrogen molecules on platinum clusters, Journal of Chemical Physics 130 (8), 084111 (2009) DOI
  12. P. Szarek, Y. Sueda, A. Tachibana, Electronic stress tensor description of chemical bonds using nonclassical bond order concept, Journal of Chemical Physics 129 (9), 094102 (2008) DOI
  13. K. Doi, Y. Mikazuki, S. Sugino, T. Doi, P. Szarek, M. Senami, K. Shiraishi, H. Iwai, N. Umezawa, T. Chikyo, K. Yamada, A. Tachibana, Electronic Structure Study of Local Dielectric Properties of Lanthanoid Oxide Clusters, Japanese Journal of Applied Phisics 47 205-211 (2008) DOI
  14. P. Szarek, E. Dyguda-Kazimierowicz, A. Tachibana, W. A. Sokalski, The physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction, J.Phys.Chem.B 112 (37), 11819-11826 (2008) DOI [pdf available upon request]
  15. P. Szarek, A. Tachibana, The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity, Journal of Molecular Modeling 13 (6-7), 651-663 (2007) DOI
  16. H. Nakano, P. Szarek, K. Doi, A. Tachibana, Theoretical studies of the transition states along the reaction coordinates of [NiFe] hydrogenase, In: Molecular Materials with specific interactions: modeling and design, Vol. 4, Chapter 9, p. 399-432 Editor: W.A. Sokalski, Series: Challenges and Advances in Computational Chemistry and Physics, Springer 2007 [more]

Conference presentations

The self-capacitance of atoms and molecules based on electron cloud deformation analysis

P.Szarek1 

1 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
Modeling and Design of Molecular Materials, July 4-8, 2010, Wrocław, Poland


Modeling the electron density kernels

P.Szarek1, L.Komorowski1

1 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
Modeling and Design of Molecular Materials, July 4-8, 2010, Wrocław, Poland


Electric Capacitance Density for Atoms, Molecules and Nano-sized Structures

P.Szarek1 

1 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
High-level quantum chemistry meets in Łódź - mikro-symposium, March 30-31, 2010, Łódź, Poland


Fukui Function Calculations Based on Atomic and Molecular Polarizability

L.Komorowski1, J.Lipinski1, P.Szarek1 

1 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
DFT09 13th International Conference on Applications of Density Functional Theory in Chemistry nad Physics, August 31- September 4, 2009, Lyon, France


Density Functional Theory Analysis of Aluminum Nanostructures for Hydrogen Storage

P.Szarek2, K.Watanabe1, K.Hirai1, D.Henry3, I.Yarovsky3, A.Tachibana1, L.Komorowski2

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland

3 Department of Applied Physics, RMIT University, Melbourne Victoria 3001, Australia

DFT09 13th International Conference on Applications of Density Functional Theory in Chemistry nad Physics, August 31- September 4, 2009, Lyon, France


Aluminum nano-structures in hydrogen storage by Regional Density Functional Theory

P.Szarek2, K.Watanabe1, K.Hirai1, D.Henry3, I.Yarovsky3, A.Tachibana1 

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland

3 Department of Applied Physics, RMIT University, Melbourne Victoria 3001, Australia

13th ICQC International Congress of Quantum Chemistry, June 22-27, 2009, Helsinki, Finland


Regional DFT – Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen
Storage

K. Ichkawa1, P. Szarek1,2, K. Hirai1, D. Henry3, I. Yarovsky3, A. Tachibana1  

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland

3 Department of Applied Physics, RMIT University, Melbourne Victoria 3001, Australia

International conference on Theory and Application of Computational Chemistry (TACC), September 23-27, 2008, Shanghai, China


On reversible bonding of H2 molecules on Pt-clusters

P.Szarek1,2, K.Urakami1, C.Zhou3, H.Cheng4, A.Tachibana1  

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
3 Institute of Theoretical Chemistry and Computational Materials Science,
China University of Geosciences, Wuhan 430074, China
4 Air Products and Chemicals, Incorporated,
7201 Hamilton Boulevard, Allentown, Pennsylvania 18195-1501, USA
2nd Symposium of Molecular Science, September 24-27 , 2008, Fukuoka, Japan


Theoretical research of adsorption of hydrogen on Al cluster

P.Szarek1,2, K. Watanabe1, A.Tachibana1  

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
2nd Symposium of Molecular Science, September 24-27 , 2008, Fukuoka, Japan


Stress Tensor Description of Chemical Bonds and New Bond Order Concept

P.Szarek1,2, A.Tachibana1  

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
2nd Symposium of Molecular Science, September 24-27 , 2008, Fukuoka, Japan


QED Stress Tensor Description of Chemical Bonds – Formulation of Non-classical Bond Order
Concept

A.Tachibana1, Y.Sueda1, P.Szarek1,2 

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
WATOC, September 14-19 , 2008, Sydney, Australia


Theoretical Study of Electronic States of Chemical Bonds

P.Szarek1,2, A.Tachibana1 

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
The 2nd International Symposium on Molecular Theory for Real Systems, August 4-6, 2008, Okazaki, Japan


QED Stress Tensor Description of Chemical Bonds – Formulation of Non-classical Bond Order
Concept

A.Tachibana1, Y.Sueda1, P.Szarek1,2

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
Modeling and Design of Molecular Materials, June 23-28, 2008, Piechowice, Poland


Stress Tensor Description of Chemical Bonds – New Bond Order Concept

P.Szarek1,2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
11th Theoretical Chemistry Symposium, May 22-24, 2008, Yokohama, Japan


Estimation of chemical bond by new bond order

Y.Sueda1, P.Szarek1,2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
1st Symposium of Molecular Science, September 16-20, 2007, Sendai, Japan


Theoretical Study on Dissociation Reaction of Ga.Ga Bond on GaN(0001) Surface

N.Ohmori1, N.Maida1, P.Szarek1,2, K.Doi1, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
1st Symposium of Molecular Science, September 16-20, 2007, Sendai, Japan


Theoretical study of effects of Al nanowire on Hydogen Adsorption on graphene

A. Fukushima1, K.Doi1, P.Szarek1,2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
1st Symposium of Molecular Science, September 16-20, 2007, Sendai, Japan


Theoretical study of interatomic interaction in High-k Materials

S.Sugino1, Y.Mikazuki1, P.Szarek1,2, K.Doi1, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
1st Symposium of Molecular Science, September 16-20, 2007, Sendai, Japan


Theoretical investigation of mechanism of light emission of GaN with defect

K. Kimura1, Y. Asano1, P.Szarek1,2, K. Doi1, A. Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
1st Symposium of Molecular Science, September 16-20, 2007, Sendai, Japan


The covalent bond formation between Al atoms in Al-cluster hydrides

P.Szarek1,2, K.Watanabe1, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
1st Symposium of Molecular Science, September 16-20, 2007, Sendai, Japan


The Rigged QED density interpretation of physical-chemical properties of molecules and chemical
processes

P.Szarek1,2, Y.Sueda1, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
10th Theoretical Chemistry Symposium, May 14-16, 2007, Nagoya, Japan


The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity
indices

P. Szarek1,2, A. Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
10th Theoretical Chemistry Symposium, May 14-16, 2007, Nagoya, Japan


Theoretical Study on Electronic Structures of GaN-Nanowire/Si(111) Interface

K. Doi1, K. Kimura1, Y. Asano1, P. Szarek1,2, A. Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
The 54th Spring Meeting, JSAP and Related Societies, March 27-30, 2007, Tokyo, Japan


Theoretical Study on Dissociation Reaction of Ga-Ga Bond on GaN(0001) Surface

K. Doi1, N. Ohmori1, N. Maida1, P. Szarek1,2, A. Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
The 54th Spring Meeting, JSAP and Related Societies, March 27-30, 2007, Tokyo, Japan


Theoretical Study of Influence of Oxygen Atoms on Metallic Atoms in Gate Insulators

K.Doi1, S.Sugino1, Y.Mikazuki1, P.Szarek1,2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
The 54th Spring Meeting, JSAP and Related Societies, March 27-30, 2007, Tokyo, Japan


Theoretical Study of Hydrogen Adsorption Processes of Al and AlB Nanowires

K.Doi1, A.Fukushima1, Y.Kitagawa1, K.Hirai1, P.Szarek1,2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
The CSJ 87th Spring Metteing, March 25-28, 2007, Osaka, Japan


Stress Tensor Description of Chemical Bonds – New Bond Order Concept

K.Doi1, Y.Mikazuki1, S.Sugino1, T. Doi1, P.Szarek1,2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
12th Workshop on Gate Stack Technology and Physics, February 2-3, 2007, Mishima, Japan


Theoretical study of stable structure and electronic states of AlB nanowire

A. Fukushima1, K. Doi1, P. Szarek1,2, A. Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
"Bunshi Kozo Sogo Toron" (Molecular structure general discussion) September 20-23, 2006, Shizuoka (JAPAN)


Investigation of supramolecular bonding

Szarek Paweł1,2, Sokalski Andrzej W.2, Tachibana A.1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
"Bunshi Kozo Sogo Toron" (Molecular structure general discussion) September 20-23, 2006, Shizuoka (JAPAN)


Properties of molecular structures by quantum energy density analysis

P.Szarek1,2, W.A.Sokalski 2, A.Tachibana1

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
"Bunshi Kozo Sogo Toron" (Molecular structure general discussion) September 20-23, 2006, Shizuoka (JAPAN)

The catalyst–reactants interactions, the physical and chemical outlook on enzyme active site

P. Szarek1,2, E.Dyguda-Kazimierowicz2, W.A.Sokalski2, H.Nakano1, A.Tachibana1, Y.Cheng3, Y.Zhang3, J.A.McCammon3

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
3 Contribution from the Howard Hughes Medical Institute,Department of Chemistry andBiochemistry and Department of Pharmacology, University of California at San Diego, La Jolla California 92093 -0365 and Department of Chemistry, New York Uni versity, New York, New York 10003
20th IUBMB International Congress of Biochemistry and Molecular Biology and 11th FAOBMB Congress, June 18-23, 2006, Kyoto, Japan


Intermolecular bonding by Rigged QED and hybrid variation-perturbation conceptual models

P. Szarek1,2, E.Dyguda-Kazimierowicz2, W.A.Sokalski2, H.Nakano1, A.Tachibana1, Y.Cheng3, Y.Zhang3, J.A.McCammon3

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
3 Contribution from the Howard Hughes Medical Institute,Department of Chemistry andBiochemistry and Department of Pharmacology, University of California at San Diego, La Jolla California 92093 -0365 and Department of Chemistry, New York Uni versity, New York, New York 10003
The XIIth International Congress of Quantum Chemistry, May 21-26, 2006, Kyoto, Japan


Application of DTSS and Rigged QED in Protein Engineering

P. Szarek1,2, E.Duguda-Kazimierowicz2, W.A. Sokalski2, H. Nakano1, A. Tachibana1*, Cheng Y.3, Y. Zhang3, J.A. McCammon3

1 Department of Microengineering , Graduate School of Engineering,
Kyoto Univ ersity, Sakyo-ku, Kyoto 606 -8501, JAPAN
2 Institute of Physical and Theoretical Chemistry , Chemistry Department,
Wroclaw University of Technology , Wyb. Wyspianskiego 27, 50 -370 Wroclaw, Poland
3 Contribution from the Howard Hughes Medical Institute,Department of Chemistry andBiochemistry and Department of Pharmacology, University of California at San Diego, La Jolla California 92093 -0365 and Department of Chemistry, New York Uni versity, New York, New York 10003
The XIIth International Congress of Quantum Chemistry, May 21-26, 2006, Kyoto TERRSA, Kyoto, Japan

The physical nature of cAMP -dependent protein kinase catalytic activity: ab initio Differentia l Transition State Stabilization analysis of key active site residues.

Paweł Szarek1, Edyta Dyguda1, W. Andrzej Sokalski1, Yuhui Cheng2, Yingkai Zhang2 and J. Andrew McCammon2

1 Institute of Physical & Theoretical Chemistry, Department of Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland
2 Howard Hughes Medical Institute, Department of Chemistry and Biochemistry and Department of Pharmacology, University of California, San Diego, La Jolla, CA 92093-0365, USA
4th International Conference Inhibitors of Protein Kinases and Workshop Modelling of Specific Molecular Recognition Processes, June 25-29, 2005, Warsaw, Poland

Designing new proteins with desirable catalitic properties.

P.Szarek1

1 Institute of Physical & Theoretical Chemistry, Department of Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland
Papers of the Students of the Wroclaw University of Technology, The 2nd Students’ Scientific Conference “Man-Civilization-Future”, Wroclaw, 17-19 May 2004

Modification of the porosity of viscose -derived activated carbon cloths by CVD of benzene.

A.Albiniak1, P.Szarek1, S.Villar-Rodil2, A.Martinez-Alonso2, J.A.Pajares2

1 Institute of Chemistry and Technology of Petroleum and Coal, Wroclaw University of Technology, 50-344 Wroclaw, Gdanska 7/9
2 Instituto Nacional del Carbon CSIC, La Corredoria s/n. Apartado 73, 33080 Oviedo
Carbon'03 An International Conference on Carbon, Spanish Carbon Group, Oviedo, July 6-10, 2003

Tematy prac dyplomowych i badawczych (Research topics for students)

1. Magnetyczne nano-struktury i ich potencjalne zastosowanie w metodach diagnostycznych zmian onkologicznych.

2. Przełączniki molekularne do zastosowań w nanosensorach dla celów diagnostyki medycznej.

3. Chemia wodorków glinu oraz reaktywność dopowanych klasterów glinu.
(The chemistry and reactivity of dopped aluminium clusters)

4. Modelowanie sensorów opartych na technologii tranzystorów FET. Struktura i właściwości dopowanych półprzewodników GaN i AlGaN.
(The structure and properties of dopped GaN and AlGaN semiconductors).

5. Wydłużone łańcuchy atomów metali (EMAC) - molekularne potencjometry, przełączniki i tranzystory - podsystemy w projektowaniu nanoelektroniki sensorów.
(Extended metal atom chains (EMACs) - molecular rheostats, switches and transistors - subsystems in bottom-up design of nanoelectronics of sensors)