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1

The Evolution of Bonding and Thermodynamic Properties of Boron-Doped Small Carbon Clusters: An Ab Initio Study

Dr. Julia Saloni, Paweł Kadłubański, Prof. Szczepan Roszak, Prof. D. Majumdar, Prof. Glake Hill Jr., Prof. Jerzy Leszczynski

Journal:

Year:

2011

Language:

english

File:

PDF, 381 KB

english, 2011

2

Acidic and basic molecular hardness in LCAO approximation

Robert Balawender, Ludwik Komorowski, Szczepan Roszak

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 136 KB

english, 1997

3

Probing the role of PO stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces

Wojciech Kolodziejczyk, D. Majumdar, Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 456 KB

english, 2007

4

Studies of metal isotope and deuteration effects in vibrational spectra of palladium(II) complex with histamine

Piotr M. Drożdżewski, Ewa Kordon, Szczepan Roszak

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 202 KB

english, 2004

5

Theoretical studies on the structure and electronic properties of cubic gold nanoclusters

D. Majumdar, Szczepan Roszak, Jerzy Leszczynski

Journal:

The Canadian Journal of Chemical Engineering

Year:

2012

Language:

english

File:

PDF, 696 KB

english, 2012

6

Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection

Majumdar, D., Roszak, Szczepan, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.44 MB

english, 2010

7

NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine

Yi, Yang, Adrjan, Bożena, Li, Jun, Hu, Bin, Roszak, Szczepan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.83 MB

english, 2019

8

ChemInform Abstract: Synthetic Routes to Bis(pyrrolyl)arylenes. Experimental and Molecular Modeling Studies.

Jadwiga Soloducho, Szczepan Roszak, Antoni Chyla, Krzysztof Tajchert

Journal:

Year:

2002

File:

PDF, 33 KB

2002

9

Prediction of Cellular Toxicity of Halocarbons from Computed Chemodescriptors: A Hierarchical QSAR Approach.

Subhash C. Basak, Balasubramanian Krishnan Balasubramanian Krishnan, Brian D. Gute, Denise Mills, Anna Gorczynska, Szczepan Roszak

Journal:

Year:

2003

File:

PDF, 52 KB

2003

10

Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1–7) and Their Anions

Truong Ba Tai, Paweł Kadłubański, Prof. Szczepan Roszak, Prof. Devashis Majumdar, Prof. Jerzy Leszczynski, Prof. Minh Tho Nguyen

Journal:

Year:

2011

Language:

english

File:

PDF, 1.83 MB

english, 2011

11

Quantum Chemical Studies of Neutral and Ionized DyX, DyX2, and DyX3 Species (X = F, Cl, Br, I) and the Implications for the Mass Spectra of Gaseous DyX3

Julia Saloni, Szczepan Roszak, Klaus Hilpert, Mirosław Miller, Jerzy Leszczynski

Journal:

European Journal of Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 118 KB

english, 2004

12

Ab-initioMRD–CI calculations on a CNO2 decomposition pathway of nitrobenzene

Joyce J. Kaufman, P. C. Hariharan, Szczepan Roszak, Marc van Hemert

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 569 KB

english, 1987

13

Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration interaction calculations

Szczepan Roszak, W. Andrzej Sokalski, Joyce J. Kaufman

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 654 KB

english, 1992

14

An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence

W.Andrzej Sokalski, Szczepan Roszak, Krzysztof Pecul

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 567 KB

english, 1988

15

An efficient procedure for calculations of interaction energy in large molecular systems

Szczepan Roszak

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 309 KB

english, 1993

16

A lanthanide-induced shift investigation of the conformation of pseudoionone and its derivatives in solution

Ewa Galera, Urszula Walkowiak, Szczepan Roszak, Andrzej Zabza

Journal:

Journal of Molecular Structure

Year:

1983

Language:

english

File:

PDF, 669 KB

english, 1983

17

A new computational strategy for ab-initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment

Joyce J. Kaufman, Szczepan Roszak, P.C. Hariharan, Phillip B. Keegstra

Journal:

Computers & Chemistry

Year:

1989

Language:

english

File:

PDF, 760 KB

english, 1989

18

Correlation between energetics and toxicities of single-carbon halides

Joyce J. Kaufman, Walter S. Koski, Szczepan Roszak, Krishnan Balasubramanian

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 499 KB

english, 1996

19

The micro-solvation of Na+: theoretical study of bonding characteristics in weakly bonded ArnNa+ (n=1–8) clusters

Kalathingal T. Giju, Szczepan Roszak, Robert W. Gora, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 469 KB

english, 2004

20

H⋯σ interactions – an ab initio and `atoms in molecules' study

Jaroslaw J. Szymczak, Sławomir J. Grabowski, Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 331 KB

english, 2004

21

Probing the structures and thermodynamic characteristics of the environment polluting mercuric halides, cyanides and thiocyanates

D. Majumdar, Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 656 KB

english, 2011

22

Theoretical ab initio study on the electronic states of GaO and Ga2O

Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Robert W. Gora, Szczepan Roszak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

23

Properties and nature of interactions in Cl−(H2O)n n=1,6 clusters: a theoretical study

Robert W Gora, Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 297 KB

english, 2000

24

Shellvation of the ammonium cation by molecular hydrogen: a theoretical study

Jan Urban, Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 182 KB

english, 2001

25

Molecular interactions of TATB clusters

Szczepan Roszak, Richard H. Gee, Krishnan Balasubramanian, Laurence E. Fried

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 341 KB

english, 2003

26

A theoretical study of the structures and energetics of O−Arn (n=1–6) clusters

Szczepan Roszak, Robert Gora, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 97 KB

english, 1999

27

Cyclization of 1,3-diaryl-3-phenylsulfanyl-1-propanols to thiochromans with the participation of [1,3]-PhS shift

Jacek Skarżewski, Mariola Zielińska-Błajet, Szczepan Roszak, Ilona Turowska-Tyrk

Journal:

Year:

2003

Language:

english

File:

PDF, 368 KB

english, 2003

28

Practical synthesis of bis-substituted tetrazines with two pendant 2-pyrrolyl or 2-thienyl groups, precursors of new conjugated polymers

Jadwiga Sołoducho, Jacek Doskocz, Joanna Cabaj, Szczepan Roszak

Journal:

Year:

2003

Language:

english

File:

PDF, 248 KB

english, 2003

29

Structure and chemical bonding in cis- and trans-M(NO)2(O2CR)2 (M=Cr and Mo) complexes

Ludmiła Szterenberg, Szczepan Roszak, Renata Matusiak, Antoni Keller

Journal:

Year:

2000

Language:

english

File:

PDF, 139 KB

english, 2000

30

New phenomena revealed by quantum chemical studies – the shellvation of GeH3+ by H2 molecules

Szczepan Roszak, Peter Babinec, Jerzy Leszczynski

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 330 KB

english, 2000

31

Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings

Hua Xu, J. S. J. Van Deventer, Szczepan Roszak, Jerzy Leszczynski

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

32

The structures and properties of cis- and trans-MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states

Glake Hill, Robert. W. Gora, Szczepan Roszak, Jerzy Leszczyński

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 177 KB

english, 2001

33

Formulation of the LCAS MS SCF method within the Gaussian basis set

Szczepan Roszak, Henryk Chojnacki

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 195 KB

english, 1980

34

Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calculations. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2

W. Andrzej Sokalski, Szczepan Roszak, Alfred H. Lowrey, P. C. Hariharan, Walter S. Koski, Joyce J. Kaufman, Richard S. Miller

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 762 KB

english, 1983

35

Ab Intitio MRD-CI calculations on protonated cyclic ethers. I. Protonation pathways involve multipotential surfaces (protonation of oxetane). II. Differences from SCF in dominant configurations upon opening non-protonated oxirane rings (epoxides)

Joyce J. Kaufman, P. C. Hariharan, Szczepan Roszak, P. B. Keegstra

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 521 KB

english, 1987

36

Ab-Initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment I. H3C-NO2 decomposition in nitromethane

Szczepan Roszak, Phillip B. Keegstra, P. C. Hariharan, Joyce J. Kaufman

Journal:

International Journal of Quantum Chemistry

Year:

1988

Language:

english

File:

PDF, 1.09 MB

english, 1988

37

Ab-Initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C—NO2 decomposition of nitromethane in a nitromethane crystal with voids

Szczepan Roszak, Phillip B. Keegstra, Douglas W. O'neal, P. C. Hariharan, Joyce J. Kaufman

Journal:

International Journal of Quantum Chemistry

Year:

1989

Language:

english

File:

PDF, 817 KB

english, 1989

38

Cumulative atomic multipole moments for molecular crystals from ab-initio crystal orbital wave functions and for molecules in excited states from ab-initio MRD-CI wave functions

W. Andrzej Sokalski, Phillip B. Keegstra, Szczepan Roszak, Joyce J. Kaufman

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 655 KB

english, 1990

39

Ab initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. III. Me2NNO2 decomposition of dimethylnitramine in a large crystalline environment

Douglas A. Chapman, Szczepan Roszak, Phillip B. Keegstra, P. C. Hariharan, Joyce J. Kaufman, Robert S. Buenker

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 951 KB

english, 1991

40

Theoretical study of the electron affinities of the alkaline-earth tetramers possessingTdsymmetry: Be4and Mg4

Cesar Carlos Dìaz, Ilya G. Kaplan, Szczepan Roszak

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 299 KB

english, 2005

41

The decomposition of α-aminophosphine oxides to phosphonic acid derivatives (PIII)

Marek Doskocz, Szczepan Roszak, Roman Gancarz

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 163 KB

english, 2008

42

Theoretical study of spin-spin coupling across the hydrogen (O-H⋯N) bond in adenosine derivatives

Marek Doskocz, Agnieszka Strupińska, Szczepan Roszak, Monika Prokopowicz, Leo H. Koole, Paweł Kafarski

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 251 KB

english, 2009

43

Comparative Study of Alternating Low-band-Gap Benzothiadiazole Co-oligomers

Anna Nowakowska-Oleksy, Joanna Cabaj, Kamila Olech, Jadwiga Sołoducho, Szczepan Roszak

Journal:

Journal of Fluorescence

Year:

2011

Language:

english

File:

PDF, 504 KB

english, 2011

44

The structure and nature of interactions in carbonium ions, CH+3(H2)n (n=1–9): a theoretical study

Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 205 KB

english, 2000

45

The structures, thermodynamics, and nature of interactions of silanium cations shellvated by molecular hydrogen, SiH3+(H2)n (n=1–11)

Szczepan Roszak, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 213 KB

english, 1999

46

Preface

Jerzy Leszczynski, Wojciech Bartkowiak, Szczepan Roszak

Journal:

Structural Chemistry

Year:

2004

Language:

english

File:

PDF, 55 KB

english, 2004

47

Ab initio based force field and molecular dynamics simulations of crystalline TATB

Gee, Richard H., Roszak, Szczepan, Balasubramanian, Krishnan, Fried, Laurence E.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 829 KB

english, 2004

48

The theoretical studies of interactions of the OH−(H2O)n clusters evolution toward the hydroxide anion hydration

Rafał Roszak, Robert W. Góra, Szczepan Roszak

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 232 KB

english, 2012

49

Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond

W.Andrzej Sokalski, Szczepan M. Roszak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 866 KB

english, 1991

50

A theoretical study of the N,N-dimethylnitramine structure

Szczepan Roszak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 295 KB

english, 1994