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1

Investigations of an OH · · · S hydrogen bond via Car-Parrinello and path integral molecular dynamics

Aneta Jezierska, Jarosław J. Panek

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 238 KB

english, 2009

2

A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first-principle molecular dynamics

Aneta Jezierska, Jarosław J. Panek, Grażyna Z. Żukowska, Andrzej Sporzyński

Journal:

Journal of Physical Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 519 KB

english, 2010

3

Theoretical study of zeatin – A plant hormone and potential drug for neural diseases – On the basis of DFT, MP2 and target docking

Liu, Xueping, Bereźniak, Tomasz, Panek, Jarosław Jan, Jezierska-Mazzarello, Aneta

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 514 KB

english, 2013

4

Mesoporous silica material MCM-41: Novel additive for warm mix asphalts

Woszuk, Agnieszka, Panek, Rafał, Madej, Jarosław, Zofka, Adam, Franus, Wojciech

Journal:

Construction and Building Materials

Year:

2018

Language:

english

File:

PDF, 959 KB

english, 2018

5

Carbon Nanofibers Coated with Silicon/Calcium-Based Compounds for Medical Application

Smolka, Wojciech, Dlugon, Elzbieta, Jelen, Piotr, Niemiec, Wiktor, Panek, Agnieszka, Paluszkiewicz, Czeslawa, Zagrajczuk, Barbara, Menaszek, Elzbieta, Markowski, Jaroslaw, Blazewicz, Marta

Journal:

Journal of Nanomaterials

Year:

2019

Language:

english

File:

PDF, 19.92 MB

english, 2019

6

Molecular Modeling Study of Leflunomide and Its Active Metabolite Analogues.

Jaroslaw J. Panek, Aneta Jezierska, Krzysztof Mierzwicki, Zdzislaw Latajka, Aleksander Koll

Journal:

Year:

2005

File:

PDF, 8 KB

2005

7

Spectroscopic Properties of a Strongly Anharmonic Mannich Base N-oxide

Aneta Jezierska, Jarosław J. Panek, Aleksander Koll

Journal:

Year:

2008

Language:

english

File:

PDF, 310 KB

english, 2008

8

p-Nitrobenzoic Acid Adsorption on Nanostructured Gold Surfaces Investigated by Combined Experimental and Computational Approaches

Dr. Jarosław J. Panek, Dr. Aneta Jezierska-Mazzarello, Prof. Aleksander Koll, Prof. Galina Dovbeshko, Dr. Olena Fesenko

Journal:

Year:

2011

Language:

english

File:

PDF, 923 KB

english, 2011

9

Theoretical study of the complex between formic acid and argon

Piotr K Wawrzyniak, Jaroslaw Panek, Zdzislaw Latajkaa, Jan Lundell

Journal:

Journal of Molecular Structure

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

10

Structural property investigations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: An experimental and computational study

Jerzy Kołodziejczak, Aneta Jezierska, Jarosław J. Panek, Wim M. De Borggraeve, Andrzej Kochel, Rani Alphonsa Jose, Aleksander Koll

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 602 KB

english, 2008

11

Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms

Jarosław J. Panek, Piotr K. Wawrzyniak, Zdzisław Latajka, Jan Lundell

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 126 KB

english, 2006

12

The hypervalent PF4H species dimer: A system with double blue-shifted P–H⋯F hydrogen bonding?

Jerzy Moc, Jaroslaw Panek

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 311 KB

english, 2006

13

Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr

Jarosław J. Panek, Sławomir Berski

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 208 KB

english, 2008

14

Theoretical study of the complex between formic acid and argon

Piotr K Wawrzyniak, Jaroslaw Panek, Zdzislaw Latajkaa, Jan Lundell

Journal:

Journal of Molecular Structure

Year:

2004

Language:

english

File:

PDF, 241 KB

english, 2004

15

Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride

Przemysław Dopieralski, Jarosław Panek, Krzysztof Mierzwicki, Zdzisław Latajka, Henryk Ratajczak, Austin Barnes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 191 KB

english, 2009

16

A theoretical study of NO2 complexes with aluminium and gallium based on topological analysis of electron density and electron localization function

Jarosław Panek, Zdzisław Latajka

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 113 KB

english, 2000

17

Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study

Jerzy Moc, Jaroslaw Panek

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

18

Quantum chemical calculations on FXeSiF

Jan Lundell, Jaroslaw Panek, Zdzislaw Latajka

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 202 KB

english, 2001

19

DFT study of a novel lead structure in the isoxazole heterocyclic system

Aneta Jezierska, Jarosław Panek, Stanisław Ryng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 475 KB

english, 2003

20

Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: quantum chemical and X-ray study

Michał K. Cyrański, Aneta Jezierska, Paulina Klimentowska, Jarosław J. Panek, Andrzej Sporzyński

Journal:

Journal of Physical Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 511 KB

english, 2008

21

Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study

Aneta Jezierska, Jarosław J. Panek, Riccardo Mazzarello

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2009

Language:

english

File:

PDF, 554 KB

english, 2009

22

An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acidp-chlorophenylamide

Aneta Jezierska, Jaroslaw Panek, Stanislaw Ryng, Tadeusz Glowiak, Aleksander Koll

Journal:

Journal of Molecular Modeling

Year:

2003

Language:

english

File:

PDF, 267 KB

english, 2003

23

On the existence of MHnspecies with M=Al, Ga andn=4, 5, 6. Computational study of structures, stabilities and bonding

Jerzy Moc, Karolina Bober, Jarosław Panek

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 446 KB

english, 2005

24

On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes

Piotr Kornel Wawrzyniak, Jarosław Panek, Jan Lundell, Zdzisław Latajka

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 725 KB

english, 2005

25

Effects of tryptophan residue fluorination on streptavidin stability and biotin–streptavidin interactions via molecular dynamics simulations

Jarosław J. Panek, Thomas R. Ward, Aneta Jezierska, Marjana Novič

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 482 KB

english, 2009

26

Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields

Jarosław J. Panek, Thomas R. Ward, Aneta Jezierska-Mazzarello, Marjana Novič

Journal:

Journal of Computer-Aided Molecular Design

Year:

2010

Language:

english

File:

PDF, 931 KB

english, 2010

27

Impact of Mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics

Jarosław J. Panek, Riccardo Mazzarello, Marjana Novič, Aneta Jezierska-Mazzarello

Journal:

Molecular Diversity

Year:

2011

Language:

english

File:

PDF, 638 KB

english, 2011

28

Solvent influence on the rotational isomerism in terephthalaldehyde

Aleksandra Konopacka, Joanna Pająk, Aneta Jezierska, Jarosław Panek, Riet Ramaekers, Guido Maes, Zbigniew Pawełka

Journal:

Structural Chemistry

Year:

2006

Language:

english

File:

PDF, 429 KB

english, 2006

29

A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier

Stanisław Ryng, Michał Zimecki, Aneta Jezierska-Mazzarello, Jarosław J. Panek, Marcin Mączyński, Tadeusz Głowiak, Wanda Sawka-Dobrowolska, Aleksander Koll

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 375 KB

english, 2011

30

Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions

Nicola D’Amelio, Elena Gaggelli, Alina Gajewska, Helena Kochman, Kazimierz Kochman, Henryk Kozlowski, Zdzislaw Latajka, Piotr Mlynarz, Jaroslaw Panek, Gianni Valensin

Journal:

Journal of Inorganic Biochemistry

Year:

2003

Language:

english

File:

PDF, 542 KB

english, 2003

31

Hydrogen Bonding as a Modulator of Aromaticity and Electronic Structure of Selected ortho-Hydroxybenzaldehyde Derivatives

Jezierska-Mazzarello, Aneta, Panek, Jarosław J., Szatyłowicz, Halina, Krygowski, Tadeusz Marek

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.92 MB

english, 2012

32

Interrelations between the Mesomeric and Electronegativity Effects in Para-Substituted Derivatives of Phenol/Phenolate and Aniline/Anilide H-Bonded Complexes: A DFT-Based Computational Study

Szatyłowicz, Halina, Krygowski, Tadeusz M., Jezierska, Aneta, Panek, Jarosław J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 596 KB

english, 2009

33

H-Bonded Complexes of Aniline with HF/F− and Anilide with HF in Terms of Symmetry-Adapted Perturbation, Atoms in Molecules, and Natural Bond Orbitals Theories

Szatyłowicz, Halina, Krygowski, Tadeusz M., Panek, Jarosław J., Jezierska, Aneta

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.31 MB

english, 2008

34

DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules

Panek, Jarosław, Latajka, Zdzisław, Lundell, Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 246 KB

english, 2002

35

Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies oftris-hydroxyaryl enamines

Agata Martyniak, Jarosław Panek, Aneta Jezierska-Mazzarello, Aleksander Filarowski

Journal:

Journal of Computer-Aided Molecular Design

Year:

2012

Language:

english

File:

PDF, 823 KB

english, 2012

36

Proton Dynamics in the Strong Chelate Hydrogen Bond of Crystalline Picolinic Acid N -Oxide. A New Computational Approach and Infrared, Raman and INS Study

Stare, Jernej, Panek, Jarosław, Eckert, Juergen, Grdadolnik, Jože, Mavri, Janez, Hadži, Dušan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

37

Kohonen Network Study of Aromatic Compounds Based on Electronic and Nonelectronic Structure Descriptors

Panek, Jarosław J., Jezierska, Aneta, Vračko, Marjan

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 346 KB

english, 2005

38

Artificial Metalloenzyme for Enantioselective Sulfoxidation Based on Vanadyl-Loaded Streptavidin

Pordea, Anca, Creus, Marc, Panek, Jaroslaw, Duboc, Carole, Mathis, Déborah, Novic, Marjana, Ward, Thomas R.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 500 KB

english, 2008

39

SPIE Proceedings [SPIE International Conference on Solid State Crystals '98 - Zakopane, Poland (Monday 12 October 1998)] International Conference on Solid State Crystals '98: Epilayers and Heterostructures in Optoelectronics and Semiconductor Technology - Growth of high-quality GaN and AlxGa1-xN layers by an MOVPE technique

Paszkiewicz, Regina, Korbutowicz, Ryszard, Radziewicz, D., Panek, Marek, Paszkiewicz, Bogdan, Kozlowski, J., Boratynski, Boguslaw, Tlaczala, Marek J., Rogalski, Antoni, Rutkowski, Jaroslaw

Year:

1999

Language:

english

File:

PDF, 254 KB

english, 1999

40

First-Principle Molecular Dynamics Study of Selected Schiff and Mannich Bases: Application of Two-Dimensional Potential of Mean Force to Systems with Strong Intramolecular Hydrogen Bonds

Jezierska, Aneta, Panek, Jarosław J.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 301 KB

english, 2008

41

SPIE Proceedings [SPIE XII Conference on Solid State Crystals: Materials Science and Applications - Zakopane, Poland (Monday 7 October 1996)] Solid State Crystals in Optoelectronics and Semiconductor Technology - Photoreflectance and photoluminescence of InGaAs/GaAs structures

Misiewicz, Jan, Ciorga, Mariusz, Sek, G., Bryja, Leszek, Radziewicz, D., Korbutowicz, Ryszard, Panek, Marek, Tlaczala, Marek J., Rogalski, Antoni, Rutkowski, Jaroslaw, Majchrowski, Andrzej, Zielinski,

Year:

1997

Language:

english

File:

PDF, 154 KB

english, 1997

42

Impact of proton transfer phenomena on the electronic structure of model Schiff bases: An AIM∕NBO∕ELF study

Panek, Jarosław J., Filarowski, Aleksander, Jezierska-Mazzarello, Aneta

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.55 MB

english, 2013

43

Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak Intramolecular Metal−Arene Interactions

Stȩpień, Marcin, Latos-Grażyński, Lechosław, Szterenberg, Ludmiła, Panek, Jarosław, Latajka, Zdzisław

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 553 KB

english, 2004

44

Symmetry-Adapted Perturbation Theory Analysis of the N···HX Hydrogen Bonds

Panek, Jarosław J., Jezierska, Aneta

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 188 KB

english, 2007

45

Dominant Role of C−Br···N Halogen Bond in Molecular Self-Organization. Crystallographic and Quantum-Chemical Study of Schiff-Base-Containing Triazoles

Berski, Sławomir, Ciunik, Zbigniew, Drabent, Krzysztof, Latajka, Zdzisław, Panek, Jarosław

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

46

Molecular Modeling Study of Leflunomide and Its Active Metabolite Analogues

Panek, Jarosław J., Jezierska, Aneta, Mierzwicki, Krzysztof, Latajka, Zdzisław, Koll, Aleksander

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 447 KB

english, 2005

47

Molecular Property Investigations of an ortho -Hydroxy Schiff Base Type Compound with the First-Principle Molecular Dynamics Approach

Jezierska-Mazzarello, Aneta, Vuilleumier, Rodolphe, Panek, Jarosław J., Ciccotti, Giovanni

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 2.78 MB

english, 2010

48

Theoretical Study of Aluminum and Gallium Atom Complexes with CO 2 , CS 2 , and COS

Panek, Jarosław, Latajka, Zdzisław

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 55 KB

english, 1999

49

From the Isolated Molecule to Oligomers and the Crystal: A Static Density Functional Theory and Car−Parrinello Molecular Dynamics Study of Geometry and Potential Function Modifications of the Short Intramolecular Hydrogen Bond in Picolinic Acid N -Oxide

Panek, Jarosław, Stare, Jernej, Hadži, Dušan

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

50

Molecular Properties Investigation of a Substituted Aromatic Mannich Base: Dynamic and Static Models †

Jezierska, Aneta, Panek, Jarosław J., Filarowski, Aleksander

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 1000 KB

english, 2007