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51

Electron- and phonon-polaron effects in TCNQ

Journal:

Physics Letters A

Year:

1977

Language:

english

File:

PDF, 266 KB

english, 1977

52

Reduced Coulomb repulsion in NMP-TCNQ through intra- and interchain polarization

S. Suhai, G. Biczó

Journal:

Physics Letters A

Year:

1977

Language:

english

File:

PDF, 275 KB

english, 1977

53

Ab initio energy band structure of polycytosine

S. Suhai, Ch. Merkel, J. Ladik

Journal:

Physics Letters A

Year:

1977

Language:

english

File:

PDF, 234 KB

english, 1977

54

Ab initio selfconsistent field linear combination of atomic orbitals band structures of infinite TCNQ and TTF stacks

S. Suhai, J. Ladik

Journal:

Physics Letters A

Year:

1980

Language:

english

File:

PDF, 178 KB

english, 1980

55

Calculation of repulsive and effective attractive terms of a σ-exciton type mechanism for possible superconductivity in polycytosine

J. Ladik, R.D. Singh, S. Suhai

Journal:

Physics Letters A

Year:

1981

Language:

english

File:

PDF, 187 KB

english, 1981

56

Bond orders and energy components in polymers

I. Mayer, M. Knapp-Mohammady, S. Suhai

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 194 KB

english, 2004

57

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

58

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

59

Testing the biomechanical optimality of the wall thickness of limb bones in the red fox (Vulpes vulpes)

Balázs Bernáth, Bence Suhai, Balázs Gerics, Gábor Csorba, Mihály Gasparik, Gábor Horváth

Journal:

Journal of Biomechanics

Year:

2004

Language:

english

File:

PDF, 344 KB

english, 2004

60

Wall thickness of gas- and marrow-filled avian long bones: Measurements on humeri, femora and tibiotarsi in crows (Corvus corone cornix) and magpies (Pica pica)

Bence Suhai, Mihály Gasparik, Gábor Csorba, Balázs Gerics, Gábor Horváth

Journal:

Journal of Biomechanics

Year:

2006

Language:

english

File:

PDF, 348 KB

english, 2006

61

Study on the interaction of tropisetron hydrochloride and l-tryptophan by spectrofluorimetry and its analytical application

Xiashi Zhu, Aiqin Gong, Baosheng Wang, Suhai Yu

Journal:

Journal of Luminescence

Year:

2008

Language:

english

File:

PDF, 169 KB

english, 2008

62

Can density functional theory make use of experimentally determined ground-state electron densities via the Dirac density matrix for molecules of biological interest?

N.H. March, S. Suhai

Journal:

Physics Letters A

Year:

2007

Language:

english

File:

PDF, 128 KB

english, 2007

63

Geometry and ground-state electronic structure of neutral ruthenium metal complexes of potential relevance to metal-based drugs for cancer control

M. Knapp-Mohammady, N.H. March, S. Suhai

Journal:

Physics Letters A

Year:

2008

Language:

english

File:

PDF, 348 KB

english, 2008

64

Fluorescence probe enhanced spectrofluorimetric method for the determination of gatifloxacin in pharmaceutical formulations and biological fluids

Xiashi Zhu, Aiqin Gong, Suhai Yu

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2008

Language:

english

File:

PDF, 362 KB

english, 2008

65

Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 352 KB

english, 2004

66

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

67

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

68

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

69

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

70

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

71

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

72

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

73

Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

K. Frimand, H. Bohr, K.J. Jalkanen, S. Suhai

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 662 KB

english, 2000

74

DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20

M. Elstner, K.J. Jalkanen, M. Knapp-Mohammady, Th. Frauenheim, S. Suhai

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 141 KB

english, 2000

75

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

76

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

Year:

1999

Language:

english

File:

PDF, 592 KB

english, 1999

77

A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra

H.G. Bohr, K.J. Jalkanen, M. Elstner, K. Frimand, S. Suhai

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 446 KB

english, 1999

78

Role and Results of statistical methods in protein fold class prediction

L. Edler, J. Grassmann, S. Suhai

Journal:

Mathematical and Computer Modelling

Year:

2001

Language:

english

File:

PDF, 1.31 MB

english, 2001

79

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

80

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

81

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

82

Ab initio calculation of polyethylene deformation including electron correlation effects

Journal:

Journal of Polymer Science Part B: Polymer Physics

Year:

1983

Language:

english

File:

PDF, 403 KB

english, 1983

83

Toward a BSSE-free description of strongly interacting systems

G.J. Halász, Á. Vibók, S. Suhai, I. Mayer

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 192 KB

english, 2002

84

BSSE-free description of intermolecular force constants in hydrogen fluoride and water dimers

A. Bende, M. Knapp-Mohammady, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

85

Vibrational analysis of various isotopomers of L-Alanyl-L-Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra

K. J. Jalkanen, R. M. Nieminen, M. Knapp-Mohammady, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 235 KB

english, 2003

86

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

87

BSSE-free description of the formamide dimers

A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

88

Ab initio study of the ammonia–ammonia dimer: BSSE-free structures and intermolecular harmonic vibrational frequencies

A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 127 KB

english, 2004

89

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

90

Theoretical study of hydrogen bonds between acetylene and selected proton donor systems

A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

91

Interaction of singlet oxygen and superoxide radical anion with guanine and formation of its mutagenic modification 8-oxoguanine

P. C. Mishra, A. K. Singh, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 630 KB

english, 2005

92

BSSE-corrected geometry and harmonic and anharmonic vibrational frequencies of formamide–water and formamide–formamide dimers

A. Bende, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

93

Reactions of guanine with methyl chloride and methyl bromide: O6-methylation versus charge transfer complex formation

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

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 325 KB

english, 2007

94

Solvent effect of aqueous media on properties of glycine: Significance of specific and bulk solvent effects, and geometry optimization in aqueous media

Saumya Tiwari, P. C. Mishra, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 331 KB

english, 2008

95

CNDO/2 and MINDO/2 energy band structures of some homopolynucleotides

S. Suhai, J. Ladik

Journal:

International Journal of Quantum Chemistry

Year:

1973

Language:

english

File:

PDF, 647 KB

english, 1973

96

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

97

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

98

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

99

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

100

Ab-initio band structure of polycytidine; internal charge transfer in DNA

Jáanos Ladik, Sáandor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 249 KB

english, 1980