Suhai, S. : rechercher sur Z-Library

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1

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, Th., Suhai, S., Seifert, G.

Journal:

Physical Review B

Année:

1998

Langue:

english

Fichier:

PDF, 239 KB

english, 1998

2

Fragmentation pathways of protonated peptides

Béla Paizs, Sándor Suhai

Journal:

Mass Spectrometry Reviews

Année:

2005

Langue:

english

Fichier:

PDF, 454 KB

english, 2005

3

Reactions of DNA bases with the anti-cancer nitrogen mustard mechlorethamine: A quantum chemical study

P.K. Shukla, P.C. Mishra, S. Suhai

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 378 KB

english, 2007

4

L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory

M Knapp-Mohammady, K.J Jalkanen, F Nardi, R.C Wade, S Suhai

Journal:

Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 592 KB

english, 1999

5

The electronic structure of periodic protein models

S. Suhai, J. Ladik

Journal:

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

Année:

1972

Langue:

english

Fichier:

PDF, 437 KB

english, 1972

6

The electronic structure of periodic protein models

Journal:

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

Année:

1974

Langue:

english

Fichier:

PDF, 369 KB

english, 1974

7

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)

Année:

1974

Langue:

english

Fichier:

PDF, 656 KB

english, 1974

8

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

Année:

2006

Langue:

english

Fichier:

PDF, 385 KB

english, 2006

9

Green's-function study of optical properties of polymers: Charge-transfer exciton spectra of polydiacetylenes

Journal:

Physical Review B

Année:

1984

Langue:

english

Fichier:

PDF, 1.69 MB

english, 1984

10

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

Année:

1994

Langue:

english

Fichier:

PDF, 531 KB

english, 1994

11

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

Journal:

Physical Review B

Année:

1995

Langue:

english

Fichier:

PDF, 616 KB

english, 1995

12

: Many-body perturbation theory versus density-functional methods

Journal:

Physical Review B

Année:

1995

Langue:

english

Fichier:

PDF, 181 KB

english, 1995

13

Quasiparticle energy-band structures in semiconducting polymers: Correlation effects on the band gap in polyacetylene

Journal:

Physical Review B

Année:

1983

Langue:

english

Fichier:

PDF, 471 KB

english, 1983

14

A parallel neural network simulator on the connection machine CM-5

Reczko, M., Hatzigeorigiou, A., Mache, N., Zell, A., Suhai, S.

Journal:

Année:

1995

Langue:

english

Fichier:

PDF, 1.59 MB

english, 1995

15

New directions in biological research on polarized light || On the trail of Vikings with polarized skylight: experimental study of the atmospheric optical prerequisites allowing polarimetric navigation by Viking seafarers

Gábor Horváth, András Barta, István Pomozi, Bence Suhai, Ramón Hegedüs, Susanne Åkesson, Benno Meyer-Rochow and Rüdiger Wehner

Journal:

Philosophical Transactions Biological Sciences

Année:

2011

Langue:

english

Fichier:

PDF, 2.32 MB

english, 2011

16

Electronic structure of highly conducting polymers

Suhai, S., Ladik, J.

Journal:

Molecular Crystals and Liquid Crystals

Année:

1982

Langue:

english

Fichier:

PDF, 661 KB

english, 1982

17

Origin of Cr in Alluvial and Aeolian Sediments and Ultramafic Rocks in Sultanate of Oman: Magnetic Fractionation and Sunlight Effect

Moraetis, D., Al-Suhai, A. S., Pracejus, B., Pyrgaki, K., Argyraki, A., Dermatas, D.

Journal:

Bulletin of Environmental Contamination and Toxicology

Année:

2020

Fichier:

PDF, 936 KB

2020

18

Fully automatic segmentation of right and left ventricle on short-axis cardiac MRI images

Budai, Adam, Suhai, Ferenc I., Csorba, Kristof, Toth, Attila, Szabo, Liliana, Vago, Hajnalka, Merkely, Bela

Journal:

Computerized Medical Imaging and Graphics

Année:

2020

Fichier:

PDF, 1.27 MB

2020

19

Conformational and energetic properties of the ammonia dimer?comparison of post-Hartree?Fock and density functional methods

Kieninger, Martina, Suhai, S�ndor

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1007 KB

english, 1996

20

Extension of SCF and DFT versions of chemical Hamiltonian approach toN interacting subsystems and an algorithm for their efficient implementation

Paizs, B�la, Suhai, S�ndor

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 163 KB

english, 1997

21

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

Paizs, B�la, Suhai, S�ndor

Journal:

Journal of Computational Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 266 KB

english, 1998

22

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

Année:

1999

Langue:

english

Fichier:

PDF, 189 KB

english, 1999

23

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

Année:

2000

Langue:

english

Fichier:

PDF, 411 KB

english, 2000

24

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

Année:

2000

Langue:

english

Fichier:

PDF, 288 KB

english, 2000

25

A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems

G. Halász, Á. Vibók, S. Suhai

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 239 KB

english, 1998

26

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

Année:

1998

Langue:

english

Fichier:

PDF, 260 KB

english, 1998

27

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

Année:

2000

Langue:

english

Fichier:

PDF, 406 KB

english, 2000

28

A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules

M. Elstner, Th. Frauenheim, E. Kaxiras, G. Seifert, S. Suhai

Journal:

physica status solidi (b)

Année:

2000

Langue:

english

Fichier:

PDF, 304 KB

english, 2000

29

A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology

Th. Frauenheim, G. Seifert, M. Elsterner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai, R. Scholz

Journal:

physica status solidi (b)

Année:

2000

Langue:

english

Fichier:

PDF, 435 KB

english, 2000

30

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

Année:

2001

Langue:

english

Fichier:

PDF, 242 KB

english, 2001

31

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

Journal:

Année:

1974

Langue:

english

Fichier:

PDF, 347 KB

english, 1974

32

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

Journal:

Année:

1974

Langue:

english

Fichier:

PDF, 414 KB

english, 1974

33

Theoretical investigation of semiconductive properties in proteins. II. The possibility of charge transfer between proteins and different acceptor molecules

Sáandor Suhai, Thomas C. Collins, János Ladik

Journal:

Année:

1979

Langue:

english

Fichier:

PDF, 566 KB

english, 1979

34

Amino Acids and Small Peptides as Building Blocks for Proteins: Comparative Theoretical and Spectroscopic Studies

K. J. Jalkanen, M. Elstner, S. Suhai

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005

35

Highly sensitive detection of ATPase activity in native gels

Tina Suhai, Nicolas G. Heidrich, Norbert A. Dencher, Holger Seelert

Journal:

ELECTROPHORESIS

Année:

2009

Langue:

english

Fichier:

PDF, 105 KB

english, 2009

36

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

Année:

2001

Langue:

english

Fichier:

PDF, 328 KB

english, 2001

37

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

Année:

2004

Langue:

english

Fichier:

PDF, 208 KB

english, 2004

38

Energy minimization of peptide analogues using genetic algorithms

Frank Herrmann, Sándor Suhai

Journal:

Journal of Computational Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 1.04 MB

english, 1995

39

Modeling of the gas-phase ion chemistry of protonated arginine

István Pál Csonka, Béla Paizs, Sándor Suhai

Journal:

Journal of Mass Spectrometry

Année:

2004

Langue:

english

Fichier:

PDF, 2.80 MB

english, 2004

40

Prototype Implementation of the Integrated Genomic Database

O. Ritter, P. Kocab, M. Senger, D. Wolf, S. Suhai

Journal:

Computers and Biomedical Research

Année:

1994

Fichier:

PDF, 6.94 MB

1994

41

On the electronic structure of disulfur dinitride, S2N2: comments on the applicability of semi-empirical energy band methods for polysulfur nitride, (SN)x

M. Kertész, S. Suhai, A. Ažman, D. Kocjan, A.I. Kiss

Journal:

Chemical Physics Letters

Année:

1976

Langue:

english

Fichier:

PDF, 440 KB

english, 1976

42

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

Journal:

Chemical Physics Letters

Année:

1983

Langue:

english

Fichier:

PDF, 695 KB

english, 1983

43

Electron correlation effects in the cohesive properties of ice

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 641 KB

english, 1994

44

The chemical Hamiltonian approach in density functional theory

Martina Kieninger, Sándor Suhai, István Mayer

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 588 KB

english, 1994

45

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

Martina Kieninger, Sándor Suhai

Journal:

Journal of Molecular Structure

Année:

1996

Langue:

english

Fichier:

PDF, 554 KB

english, 1996

46

Theoretical estimation of the band and coulomb parameters in K+TCNQ−

Journal:

Solid State Communications

Année:

1977

Langue:

english

Fichier:

PDF, 294 KB

english, 1977

47

A priori Hartree—Fock crystal orbital calculations on polydiacetylene backbones

Journal:

Chemical Physics

Année:

1980

Langue:

english

Fichier:

PDF, 875 KB

english, 1980

48

Electronic structure in large finite aperiodic polypeptide chains

R.S. Day, S. Suhai, J. Ladik

Journal:

Chemical Physics

Année:

1981

Langue:

english

Fichier:

PDF, 439 KB

english, 1981

49

An error analysis for Hartree-Fock crystal orbital calculations

S. Suhai, P.S. Bagus, J. Ladik

Journal:

Chemical Physics

Année:

1982

Langue:

english

Fichier:

PDF, 405 KB

english, 1982

50

N-Acetyl-L-alanine N′-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra

K.J. Jalkanen, S. Suhai

Journal:

Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 3.04 MB

english, 1996