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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

Year:

1998

Language:

english

File:

PDF, 239 KB

english, 1998

2

Fragmentation pathways of protonated peptides

Béla Paizs, Sándor Suhai

Journal:

Mass Spectrometry Reviews

Year:

2005

Language:

english

File:

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

Year:

2007

Language:

english

File:

PDF, 378 KB

english, 2007

4

The electronic structure of periodic protein models

S. Suhai, J. Ladik

Journal:

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

Year:

1972

Language:

english

File:

PDF, 437 KB

english, 1972

5

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

6

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

7

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

8

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

Journal:

Physical Review B

Year:

1984

Language:

english

File:

PDF, 1.69 MB

english, 1984

9

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

10

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

11

: Many-body perturbation theory versus density-functional methods

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 181 KB

english, 1995

12

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

Journal:

Physical Review B

Year:

1983

Language:

english

File:

PDF, 471 KB

english, 1983

13

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

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

14

Electronic structure of highly conducting polymers

Suhai, S., Ladik, J.

Journal:

Molecular Crystals and Liquid Crystals

Year:

1982

Language:

english

File:

PDF, 661 KB

english, 1982

15

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

Year:

2020

File:

PDF, 936 KB

2020

16

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

Year:

2020

File:

PDF, 1.27 MB

2020

17

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

Year:

1996

Language:

english

File:

PDF, 1007 KB

english, 1996

18

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

Year:

1997

Language:

english

File:

PDF, 163 KB

english, 1997

19

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

Paizs, B�la, Suhai, S�ndor

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 266 KB

english, 1998

20

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

21

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

22

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

23

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

Year:

1998

Language:

english

File:

PDF, 239 KB

english, 1998

24

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

25

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

26

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)

Year:

2000

Language:

english

File:

PDF, 304 KB

english, 2000

27

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)

Year:

2000

Language:

english

File:

PDF, 435 KB

english, 2000

28

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

29

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

Journal:

Year:

1974

Language:

english

File:

PDF, 347 KB

english, 1974

30

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

31

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:

Year:

1979

Language:

english

File:

PDF, 566 KB

english, 1979

32

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

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

Journal:

Year:

2005

File:

PDF, 8 KB

2005

33

Highly sensitive detection of ATPase activity in native gels

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

Journal:

ELECTROPHORESIS

Year:

2009

Language:

english

File:

PDF, 105 KB

english, 2009

34

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

35

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

36

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

37

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

38

Prototype Implementation of the Integrated Genomic Database

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

Journal:

Computers and Biomedical Research

Year:

1994

File:

PDF, 6.94 MB

1994

39

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

Year:

1976

Language:

english

File:

PDF, 440 KB

english, 1976

40

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

41

Electron correlation effects in the cohesive properties of ice

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 641 KB

english, 1994

42

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

43

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

44

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

Journal:

Solid State Communications

Year:

1977

Language:

english

File:

PDF, 294 KB

english, 1977

45

A priori Hartree—Fock crystal orbital calculations on polydiacetylene backbones

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 875 KB

english, 1980

46

Electronic structure in large finite aperiodic polypeptide chains

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

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 439 KB

english, 1981

47

An error analysis for Hartree-Fock crystal orbital calculations

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

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 405 KB

english, 1982

48

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

Year:

1996

Language:

english

File:

PDF, 3.04 MB

english, 1996

49

AB initio energy band structure of polysulfur nitride, (SN)x

M. Kertész, J. Koller, A. Ažman, S. Suhai

Journal:

Physics Letters A

Year:

1975

Language:

english

File:

PDF, 115 KB

english, 1975

50

On the possibility of effective attraction between delocalized electrons in organic systems

G. Biczó, S. Suhai

Journal:

Physics Letters A

Year:

1975

Language:

english

File:

PDF, 898 KB

english, 1975