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1

Fragmentation pathways of protonated peptides

Béla Paizs, Sándor Suhai

Journal:

Mass Spectrometry Reviews

Year:

2005

Language:

english

File:

PDF, 454 KB

english, 2005

2

Hydrogen bonding in long chains of hydrogen fluoride and long chains and large clusters of water molecules

Alfred Karpfen, Janos Ladik, Peter Russegger, Peter Schuster, Sàndor Suhai

Journal:

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

Year:

1974

Language:

english

File:

PDF, 656 KB

english, 1974

3

The electronic structure of periodic protein models

Journal:

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

Year:

1974

Language:

english

File:

PDF, 369 KB

english, 1974

4

CAFTAN: a tool for fast mapping, and quality assessment of cDNAs

Coral del Val, Vladimir Yurjevich Kuryshev, Karl-Heinz Glatting, Peter Ernst, Agnes Hotz-Wagenblatt, Annemarie Poustka, Sandor Suhai, Stefan Wiemann

Journal:

BMC Bioinformatics

Year:

2006

Language:

english

File:

PDF, 385 KB

english, 2006

5

Electron correlation in extended systems: Fourth-order many-body perturbation theory and density-functional methods applied to an infinite chain of hydrogen atoms

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 531 KB

english, 1994

6

Electron correlation and dimerization in trans -polyacetylene: Many-body perturbation theory versus density-functional methods

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 616 KB

english, 1995

7

: Many-body perturbation theory versus density-functional methods

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 181 KB

english, 1995

8

Formation of b2+ ions from protonated peptides: an ab initio study

Béla Paizs, György Lendvay, Károly Vékey, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

1999

Language:

english

File:

PDF, 189 KB

english, 1999

9

Proton mobility in protonated peptides: a joint molecular orbital and RRKM study

István Pál Csonka, Béla Paizs, György Lendvay, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2000

Language:

english

File:

PDF, 411 KB

english, 2000

10

Formation of a2+ ions of protonated peptides. An ab initio study

Béla Paizs, Zoltán Szlávik, György Lendvay, Károly Vékey, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2000

Language:

english

File:

PDF, 288 KB

english, 2000

11

Density functional investigations of carboxyl free radicals: Formyloxyl, acetyloxyl, and benzoyloxyl radicals

Martina Kieninger, Oscar N. Ventura, Sandor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 260 KB

english, 1998

12

Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and of N-acetyl-(L-Ala)nN′-methylamide helices in water solution

Wen-Ge Han, Marcus Elstner, K. J. Jalkanen, Thomas Frauenheim, Sándor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 406 KB

english, 2000

13

Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces

Béla Paizs, Pedro Salvador, Attila G. Császár, Miquel Duran, Sándor Suhai

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 242 KB

english, 2001

14

Theoretical investigation of semiconductive properties in proteins. I. Electrical conductivity, charge carrier mobilities, and free paths in β-polyglycine

Journal:

Year:

1974

Language:

english

File:

PDF, 414 KB

english, 1974

15

Energy bands and electronic delocalization in the sugar-phosphate backbone of DNA

Journal:

Year:

1974

Language:

english

File:

PDF, 347 KB

english, 1974

16

On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes

Pedro Salvador, Béla Paizs, Miquel Duran, Sándor Suhai

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 328 KB

english, 2001

17

A theoretical study of structures and electron affinities of radical anions of guanine-cytosine, adenine-thymine, and hypoxanthine-cytosine base pairs

Anil Kumar, Michaela Knapp–Mohammady, P. C. Mishra, Sándor Suhai

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 208 KB

english, 2004

18

Energy minimization of peptide analogues using genetic algorithms

Frank Herrmann, Sándor Suhai

Journal:

Journal of Computational Chemistry

Year:

1995

Language:

english

File:

PDF, 1.04 MB

english, 1995

19

Modeling of the gas-phase ion chemistry of protonated arginine

István Pál Csonka, Béla Paizs, Sándor Suhai

Journal:

Journal of Mass Spectrometry

Year:

2004

Language:

english

File:

PDF, 2.80 MB

english, 2004

20

Bond alternation in infinite polyene: Peierls distortion reduced by electron correlation

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 695 KB

english, 1983

21

Electron correlation effects in the cohesive properties of ice

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 641 KB

english, 1994

22

The chemical Hamiltonian approach in density functional theory

Martina Kieninger, Sándor Suhai, István Mayer

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 588 KB

english, 1994

23

Density functional studies of internal rotation: formamide as a prototype of the peptide bond

Martina Kieninger, Sándor Suhai

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 554 KB

english, 1996

24

Experimental and theoretical investigation of the main fragmentation pathways of protonated H-Gly-Gly-Sar-OH and H-Gly-Sar-Sar-OH

Bèla Paizs, Sàndor Suhai, Alex G Harrison

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2003

Language:

english

File:

PDF, 891 KB

english, 2003

25

Towards understanding the tandem mass spectra of protonated oligopeptides. 1: mechanism of amide bond cleavage

Béla Paizs, Sándor Suhai

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2004

Language:

english

File:

PDF, 222 KB

english, 2004

26

Evaluating the formation of salt-bridges: a molecular orbital study

István P Csonka, Béla Paizs, Sándor Suhai

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 104 KB

english, 2000

27

The chemical Hamiltonian approach for infinite chains

István Mayer, Gerd Räther, Sándor Suhai

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 351 KB

english, 1997

28

Wannier-type orbitals derived from Mulliken's population analysis

István Mayer, Gerd Räther, Sándor Suhai

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 196 KB

english, 1998

29

Dielectric effects due to the environment on the structure and proton affinity of retinal Schiff base models

Emadeddin Tajkhorshid, Sándor Suhai

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 179 KB

english, 1999

30

Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods

Oleg V Shishkin, Leonid Gorb, Anatoly V Luzanov, Marcus Elstner, Sándor Suhai, Jerzy Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003

31

An approximate DFT method for QM/MM simulations of biological structures and processes

Marcus Elstner, Thomas Frauenheim, Sándor Suhai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 164 KB

english, 2003

32

Dynamics of breathers and kink-antikink collisions in trans-polyacetylene studied by an all-valence electron tight-binding Hamiltonian

Marcus Elstner, Giulia Galli, Sándor Suhai

Journal:

Physica D: Nonlinear Phenomena

Year:

1998

Language:

english

File:

PDF, 381 KB

english, 1998

33

Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations

Marcus Elstner, Karl J. Jalkanen, Michaela Knapp-Mohammady, Thomas Frauenheim, Sándor Suhai

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 170 KB

english, 2001

34

Ab initio and MS/MS studies on protonated peptides containing basic and acidic amino acid residues: I. Solvated proton vs. salt-bridged structures and the cleavage of the terminal amide bond of protonated RD-NH2

Béla Paizs, Sándor Suhai, Balázs Hargittai, Victor J Hruby, Árpád Somogyi

Journal:

International Journal of Mass Spectrometry

Year:

2002

Language:

english

File:

PDF, 903 KB

english, 2002

35

Genomic analysis ofXenopusorganizer function

Andrew L Hufton, Arunachalam Vinayagam, Sándor Suhai, Julie C Baker

Journal:

BMC Developmental Biology

Year:

2006

Language:

english

File:

PDF, 1.84 MB

english, 2006

36

SERpredict: Detection of tissue- or tumor-specific isoforms generated through exonization of transposable elements

Britta Mersch, Noa Sela, Gil Ast, Sándor Suhai, Agnes Hotz-Wagenblatt

Journal:

Year:

2007

Language:

english

File:

PDF, 778 KB

english, 2007

37

SCC-DFTB-D study of intercalating carcinogens: Benzo(a)pyrene and its metabolites complexed with the G–C base pair

Anil Kumar, Marcus Elstner, Sándor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 328 KB

english, 2003

38

Studies on structure and conformational stability of free canonical 2′-deoxyribonucleosides: Approximate SCC-DFTB and LMP2 methods

P. Kolandaivel, Michaela Knapp-Mohammady, Sandor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 127 KB

english, 2004

39

Estimation of the band structure of DNA on the basis of an ab initioSCF LCAO band structure of polycytosine

János Ladik, Sándor Suhai, Peter Otto, Thomas C. Collins

Journal:

International Journal of Quantum Chemistry

Year:

1977

Language:

english

File:

PDF, 440 KB

english, 1977

40

Ab initio supermolecule study of charge transfer in the glyoxal–formamide and in the H2S–formamide systems

Peter Otto, Sándor Suhai, János Ladik

Journal:

International Journal of Quantum Chemistry

Year:

1977

Language:

english

File:

PDF, 268 KB

english, 1977

41

Electronic structure of biopolymers and possible mechanisms of chemical carcinogenesis

János Ladik, Sándor Suhai, Max Seel

Journal:

International Journal of Quantum Chemistry

Year:

1978

Language:

english

File:

PDF, 846 KB

english, 1978

42

Effect of side-chain disorder on the electronic structure of proteins

Sándor Suhai, Johannes Kaspar, János Ladik

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 550 KB

english, 1980

43

Perturbation theoretical investigation of electron correlation effects in infinite metallic and semiconducting polymers

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 873 KB

english, 1983

44

A density functional elongation method for the theoretical synthesis of aperiodic polymers

Yuriko Aoki, Sándor Suhai, Akira Imamura

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 630 KB

english, 1994

45

Cooperativity and electron correlation effects on hydrogen bonding in infinite systems

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 917 KB

english, 1994

46

Theoretical study of the main fragmentation pathways for protonated glycylglycine

Béla Paizs, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2001

Language:

english

File:

PDF, 496 KB

english, 2001

47

Proton mobility in protonated glycylglycine and N-formylglycylglycinamide: a combined quantum chemical and RKKM study

Béla Paizs, István Pál Csonka, György Lendvay, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2001

Language:

english

File:

PDF, 679 KB

english, 2001

48

Proton mobility and main fragmentation pathways of protonated lysylglycine

István Pál Csonka, Béla Paizs, György Lendvay, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2001

Language:

english

File:

PDF, 1.13 MB

english, 2001

49

Combined quantum chemical and RRKM modeling of the main fragmentation pathways of protonated GGG. I. Cis-trans isomerization around protonated amide bonds

Béla Paizs, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2001

Language:

english

File:

PDF, 528 KB

english, 2001

50

Combined quantum chemical and RRKM modeling of the main fragmentation pathways of protonated GGG. II. Formation of b2, y1, and y2 ions

Béla Paizs, Sándor Suhai

Journal:

Rapid Communications in Mass Spectrometry

Year:

2002

Language:

english

File:

PDF, 511 KB

english, 2002

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