Full list of publications

1.
Optical Rotatory Strength Calculation by Evaluating the Gradient Matrix through the Equation of Motion
Péter R.Surján and Miklós Kertész
Theor.Chim.Acta 55 103-115 (1980)

2.
Optikailag aktív pirido(1,2a) pirimidinek kvantumkémiai vizsgáláta
Surján Péter
Kém.Közl. 54 234-238 (1980)

3.
Quantum Chemical Study of Proton and Ag+ Ion Binding Sites of 4-Hydroxy-6-methyl-1,3,3a,7 tetrazaindene, a Photographic Stabilizer
Gábor Náray-Szabó and Péter R. Surján,
J.Signal.Am 8 445-449 (1980)

4.
Strictly Localized Molecular Orbitals
Péter R. Surján, Márta Révész and István Mayer
J.Chem.Soc.Faraday II 77 1129-1131 (1981)

5.
Delocalization Corrections to Strictly Localized Molecular Orbitals: a Linearized SCF Approximation
Péter R. Surján and István Mayer,
Theoret.Chim.Acta 59 603-607 (1981)

6.
Trapping of Phase Kinks in Polyacetylene
Miklós Kertész and Péter R. Surján
Solid State Communications, 39 611-614 (1981)

7.
On Trapping of Phase Kinks in Polyacetylene
Miklós Kertész, Péter R. Surján and Károly Holczer
Molec.Cryst.Liq.Cryst. 77 341 (1981)

8.
Molekulák Optikai Aktivitásának Elmélete és Kvantumkémiai Leírása
Surján Péter
Magyar Kémikusok Lapja, 26 655-662 (1981)

9.
Pirido(1,2a) pirimidinek optikai aktivitásának kvantumkémiai számítása
Surján Péter
Egyetemi doktori értekezés, ELTE, TTK, 1981

10.
Quantum Chemical Calculations on the Mechanism of Action of Serine Proteinases
Gábor Náray-Szabó, János Ángyán and Péter R. Surján
Procedings of the Symp. on Steric Effects in Biomolecules, Eger, Hungary, 1981, Ed. by G.Náray-Szabó, pp 291-304

11.
Application of Topological Molecular Transforms to Rational Drug Design
Zoltán Gabányi, Péter R. Surján and Gábor Náray-Szabó
Eur.J.Med.Chem., Chim.Ther. 17 307-311 (1982)

12.
Localization and Delocalization: Distinction between Through Space and Through Bond Interactions
Péter R. Surján, István Mayer and Miklós Kertész
J.Chem.Phys. 77 2454-2459 (1982)

13.
Bond-Bond Pair Potentials Describing Barriers to Rotations around Single Bonds
Péter R. Surján
Chem.Phys. Letters 92 483-485 (1982)

14.
Conformation Analysis by Bond Orbitals with Delocalization Corrections: Rotation of the Ser195 Side Chain in alpha-Chymotripsin
Péter R. Surján, Gábor Náray-Szabó and István Mayer
Int.J.Quant.Chem. 22 929-938 (1982)

15.
Bond Orbital Approach for Optical Rotatory Strength Calculations
János Ángyán and Péter R. Surján
Theor.Chim.Acta 63 43-54 (1983)

16.
Bond Orbital Framework for Rapid Calculation of Environmental Effects on Molecular Potential Energy Surfaces
Gábor Náray-Szabó and Péter R. Surján
Chem.Phys.Letters 96 499-501 (1983)

17.
Quantum Chemical Studies on Serine Proteinases
János Ángyán, Péter R. Surján and Gábor Náray-Szabó
Studia Biophysica 93 221-224 (1983)

18.
Conformation Analysis in Light of Localization and Delocalization
Péter R. Surján
Croatica Chemica Acta 56 289-295 (1983)

19.
Ab initio Numerical Studies on Density Matrix Asymptotics in Extended Systems
Péter R. Surján, Miklós Kertész, Alfred Karpfen and Joze Koller
Phys.Rev.B 27 7583-7588 (1983)

20.
Nitrogen Bridgehead Compounds. Part 32. Absolute Configuration and Circular Dichroism of 6-Methyl-tetrahydro-4h-pyrido-1,2- pyrimidin-4-ones
István Hermecz, Péter R. Surján, Tibor Breining, Kalman Simon, Gábor Horváth, Zoltán Meszáros, Márton Kajtár and Gábor Tóth
J.Chem.Soc. Perkin 2 1413-1420 (1983)

21.
Perturbation Theory for Nonlinear Time-independent Schrödinger Equations
Péter R. Surján and János Ángyán
Phys.Rev. A 28 45 (1983)

22.
Electronic Transition Moments and Optical Absorption for trans-Polyacetylene
Hans Kuzmany, Péter R. Surján and Miklós Kertész
Solid State Commun. 48 243-247 (1983)

23.
Preparation and Properties of High Quality Polyacetylene
Péter Knoll, Hans Kuzmany, Péter R.Surján and Miklós Kertész
J.Phys.Colloq. 44 C3 155-158 (1983)

24.
Localization and Delocalization II. Role of Overlap in Interbond Interactions
István Mayer and Péter R. Surján
J.Chem.Phys. 80 5649-5658 (1984)

25.
The Interaction of Chemical Bonds. Strictly Localized Wave Functions in Orthogonal Basis
Péter R. Surján
Phys. Rev. A 30 43-50 (1984)

26.
Hypervalency and the Sulfur d-Orbital Problem
István Mayer and Péter R. Surján
Acta Chim. Hungarica 117 85-87 (1984)

27.
The Representation of the Chemical Bond in Quantum Chemical Calculations
Péter R. Surján
Croatica Chem. Acta 57 833-854 (1984)
(Special issue on "Conceptual Approach in Quantum Chemistry", Ed. by Z. B. Maksic, Zagreb)

28.
A kémiai kötés ábrázolása a Hartree-Fock modellben: lokalizált molekulapályák perturbációs elmélete
Surján Péter
Kandidátusi értekezés, MTA, KKKI, 1984

29.
Electronic Structure of Polyenes Contaning Chain Defects
Péter R. Surján, Agnes Vibok, Hans Kuzmany and Kiyowata Iwahana
in: Electronic Properties of Polymers and Related Compounds, Springer Series in Solid State Sciences 63, Ed. H.Kuzmany, M.Mehring and S.Roth, Springer, Berlin, 1985, pp 133-136

30.
The Use of the Mulliken Approximation in Bond-Bond Pair Potentials Describing Rotational Barriers
Péter R. Surján
Chem.Phys.Letters 117 386-388 (1985)

31.
Second-quantization-based Perturbation Theory for Intermolecular Interactions without Basis Set Superposition Errors
Péter R. Surján, István Mayer and István Lukovits
Chem.Phys.Letters 119 538-542 (1985)

32.
Nitrogen Bridgehead Compounds 48.
Synthesis and Stereochemistry of 4-Oxo-1,6,7,8,9,9-hexahydro-4H- pyrido(1,2-a) pyrimidine-3-carboxamides
István Hermecz, Márton Kajtár, Kálmán Simon, Tibor Breining, Péter R.Surján, Gábor Tóth and Zoltán Mészáros
J.Org.Chem. 50 2918-2925 (1985)

33.
The Interaction of Chemical Bonds II. Ab initio Theory for Overlap, Delocalization and Dispersion Interactions
Péter R. Surján, István Mayer and István Lukovits
Phys. Rev. A 32 748 (1985)

34.
Quantum Chemical Conformation Aanalysis of the Catalytic triad in alpha-chymotrypsin
Gábor Náray-Szabó, Péter R. Surján and István A. Kiss
J.Mol.Struct (THEOCHEM) , 123 85-95 (1985)

35.
Computational Methods (book chapter)
Gábor Náray-Szabó and Péter R. Surján
in: Theoretical Chemistry of Biological Systems, Ed. G.Náray-Szabó, Elsevier, 1986

36.
Intermolecular Interactions Using Small Basis Sets: Perturbation Theory Calculations Avoiding Basis Set Superposition Error
Péter R. Surján and Raymond A. Poirier
Chem.Phys. Letters, 128 358-361 (1986)

37.
Role of Electron-Phonon Interaction in Polyacetylene
Péter R. Surján, Hans Kuzmany and Kiyokazu Iwahana
Proc.Int.Conf. Phonon '85, Ed. J.Kollár, Budapest, 1986

38.
Interruption of Conjugations of Polyacetylene Chains
Péter R. Surján and Hans Kuzmany
Phys. Rev. B33 2615-2624 (1986)

39.
Geometria, konjugáció és elektrongerjesztések közti összefüggések poliacetilénben
Surján Péter
Kémiai Közlemények, 66 231-240 (1986)

40.
Application of Strictly Localized Geminals to Describe Local Chemical Bonds
Raymond A. Poirier and Péter R. Surján
J. Comput. Chem., 8 436-441 (1987)

41.
Effect of Protonation on the Ground State Properties of Retinal Analogs: an ab initio Study
Raymond A. Poirier, Arpita Yadav and Péter R. Surján
Canadian J. Chem, 65 892-897 (1987)

42.
Kiroptikai Spektroszkopia
Kajtár Márton, Surján Péter es Ángyán János
Molekulaspektroszkópia, szerk Kovács I., Akadémiai Kiadó, Budapest, 1987

43.
Applied Quantum Chemistry (book)
Gábor Náray-Szabó, Péter R. Surján and János Ángyán
Reidel-Akademiai Kiadó, Dordrecht-Budapest, 1988

44.
3B Excited State Geometries of Retinal Analogs: Soliton Like Bond Length Alternation
Péter R. Surján, Raymond A. Poirier and Arpita Singhal
in: Modelling of Structure and Properties of Molecules Ed. Z.B. Maksic, Ellis Horwood, Chichester, 1987, p.91

45.
Connected moments expansion calculations of the correlation energy in small molecules
J.Cioslowski, M.Kertész, Péter R. Surján, R.A.Poirier
Chem.Phys.Lett. 138 516 (1987)

46.
Energy, Geometry and Valence: the Influance of sulfur d-orbital exponent
A.Yadav, R.A.Poirier and P.R.Surján
J.Mol.Struct.(THEOCHEM) 165 297-307 (1988)

47.
A preliminary ab initio investigation of retinal analogs
R.A.Poirier, A.Yadav and P.R.Surján
J.Mol.Struct (THEOCHEM) 167 321-329 (1988)

48.
Theoretical estimation of static charge fluctuation in amorphous silicon
S.Kugler,P.R.Surján and G.Náray-Szabó
Phys.Rev.B. 37 9069-9071 (1988)

49.
Role of hybridization in perturbative bond theories: existence of exact strictly localized orbitals in first-row hydrides
Péter R.Surján
J. Mol.Struct THEOCHEM 169 95-104 (1988)
(invited paper in a special issue in honour of Professor Linus Pauling)

50.
Second Quantization and Hellmann-Feynman theorem: a unified view on energy derivatives
P.R.Surján, I.Mayer and R.A.Poirier
THEOCHEM 47 1 (1988)

51.
Geometry effects on transition energies of polysilanes
Péter R. Surján, Hans Kuzmany and Raymond A. Poirier
in: Springer Series of Solid State Sci. 76 314 Ed. H. Kuzmany, Springer, Heidelberg, 1987

52.
Improved intermolecular SCF theory and the BSSE problem
István Mayer and Péter R. Surján
Intern. J. Quantum. Chemistry 36 225-240 (1989)

53.
Second Quantized Approach to Quantum Chemistry (book)
Péter R.Surján
Springer, Heidelberg, 1989

54.
Quinoid vs aromatic structure of polyisothianaphthene
J. Kürti and Péter R. Surján
Springer Series in solid State Sci. 91 69 (1989)

55.
BSSE-free SCF methods for intermolecular interactions
István Mayer, Péter R. Surján and Á. Vibók
Intern. J. Quantum. Chemistry (Sanibel symp.) 23 281-290 (1989)

56.
The Two-Electron Bond as a Molecular Building Block
Péter R. Surján
in: Theoretical Models of Chemical Bonding, Part 2, The Concept of the Chemical Bond, Ed. Z. B. Maksic, Springer, Heidelberg, 1989 (invited review)

57.
Electron pair methods vs independent particle aprroximation: Quasiparticle transformations
Péter R. Surján
Croatica Chemica Acta 62 579-585 (1990)
(invited paper)

58.
Quinoid vs aromatic structure of polyisothianaphthene
J. Kürti and Péter R. Surján
J.Chem.Phys. 92 3247 (1990)

59.
G.Náray-Szabó, J.G.Ángyán, P.R.Surján, Zs.Szalóczy, K.Osapay, I.Kövesdi and I.Kolossváry
Computational Chemistry on a PC
Int.J.Quantum.Chem. 38 163-171 (1990)

60.
J.G.Ángyán, Gy.Kramer, P.Nagy, P.R.Surján and G.Náray-Szabó
Exploitation of the bond concept in the theoretical study of Proteins: Serine Proteinases and Dihydrofolate Reductase
in: Theoretical Biochemistry and Molecular Biophysics, Vol 2, Ed. D.L.Beveridge and R.Lavery, Adenine Press, New York 1990, p. 153

61.
Péter R. Surján, Pál Császár, R.A.Poirier and J.-H.van Lenthe
Variational vs Perturbational Calculations on Intermolecular Interactions
Acta Physica, 67 387-400 (1990)

62.
P.R.Surján
On the Perturbation Operator in ab initio Theories of Intermolecular Interactions
J.Mol.Struct. (THEOCHEM) 226 39-46 (1991)

63.
P.R.Surján and I.Mayer
Intermolecular Interactions: Biorthogonal PT revisited
J.Mol.Struct. (THEOCHEM) 226 47-58 (1991)

64.
P.R.Surján
Impurity-induced Tetramerization in Peierls-distorted systems
Solid State Communications 77 875-877 (1991)

65.
P.R.Surján and I.Mayer
Second Quantization and Exchange PT for Intermolecular Interactions. The Basis Set Superposition Error Problem
J.Mol.Struct THEOCHEM 232 51-63 (1991)

66.
J.G.Ángyán and P.R. Surján
Normalization corrections to nonlinear Schrödinger equations
Phys.Rev. A44 2188-2191 (1991)

67.
D.Yu, R.A.Poirier and P.R.Surján
Interaction energies between H2O and HX-CH=Y/X=CH-YH for X,Y =CH2, NH, or O : the chemical Hamiltonian approach
Chem.Phys.Letters 183 25-30 (1991)

68.
P.R. Surján
Nonlinear Schrödinger Equations and Intermolecular Interactions
J.Math.Chem. 8 151-160 (1991)

69.
R.A.Poirier, D.Yu and P.R.Surján
An ab initio study of the H2O-mediated 1,3-hydrogen rearrangement in the HX-CH+Y (H2O) = X+CH-YH (H2O) isoelectronic series: X,Y=CH2,NH, or O
Canadian J.Chem. 69 1589 (1991)

70.
J.Kürti, P.R.Surján and M.Kertész
Electronic Structure and Optical Absorption of poly- (bi-isothianaphtane-methine) and Poly(isonaphto- thiophene-thiophene): Two Low-band Polymers
J.Am.Chem.Soc 113 9865 (1992)

71.
J.Cioslowski and P.R.Surján
Observable-based Interpretation of Electronic Wave Functions: Application to "Hypervalent" Molecules
J.Mol.Struct.(THEOCHEM) 255 9-33 (1992)

72.
I.Mayer and P.R.Surján
Monomer geometry relaxation and the basis set superposition error
Chem.Phys.Letters 191 497-499 (1992)

73.
J.Kürti, P.R.Surján and M.Kertész
Searching for low-band-gap polymers by LHS calculations
Synth.Metals 50 537-542 (1992)

74.
J.Kürti and P.R.Surján
Embedded Units in Conjugated Polymers
J.Math.Chem. 10 313-327 (1992) 75.
Gy.G.Ferenczy, J.-L. Rivail, P.R.Surján and G.Náray-Szabó
NDDO Fragment SCF Approximation for Large Electronic Systems
J.Comput.Chem. 13 830-837 (1992)

76.
Péter R. Surján and Károly Németh
Quinoid-aromatic competition as a tool for band structure design for conjugated polymers
Synt.Metals 55 4260-4265 (1993)

77.
J.Kürti, P.R.Surján, M.Kertész and G.Frapper
Design of small-gap conjugated polymers
Synthetic Metals 55 4338-4343 (1993)

78.
I.Mayer and P.R.Surján
Handling overlap as perturbation
Croatica Chemica Acta 66 161-165 (1993)

79.
P.R.Surján, K.Németh and L.Udvardi
Jahn-Teller distorted excited states of C60
in: Springer Series of Solid State Sci. 117 126 Ed. H. Kuzmany, Springer, Heidelberg, 1993

80.
P.R.Surján, J.Pipek and B.Paizs
Localization maps by orbital partitioning of the electron density
Theoret.Chim.Acta 86 379 (1993)

81.
C.C.Pye, R.A.Poirier, D.Yu and P.R.Surján
Ab initio Hartree-Fock calculations of the interaction energy of bimolecular complexes
J.Mol.Struct.(Theochem) 307 239-259 (1994)

82.
P.R.Surján, L.Udvardi and K.Németh
Electronic excitations in fullerenes: Jahn-Teller distorted structures of C60
J.Mol.Struct. (THEOCHEM) 311 55-68 (1994)

83.
P.R.Surján
The Interaction of Chemical Bonds III. Perturbed Strictly Localized Geminals in LMO basis
Int.J.Quantum Chem. 52 563-574 (1994)

84.
P.R.Surján and K.Németh
Band Structures of Neutral and Doped (C60) Polymers
Solid State Communications 92 407 (1994)

85.
L.Udvardi, P.R.Surján, J.Kürti and S.Pekker,
Calculation of the UV-VIS spectra of C60_(2n) (n=1,2,3) in: Progress in Fullerene Research, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), World Scientific, Singapore, 1994, p389

86.
P.R.Surján, L.Udvardi and K.Németh,
Electronically excited states of the C60 van der Waals dimer: localized vs charge transfer excitations in: Progress in Fullerene Research, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), World Scientific, Singapore, 1994, p412

87.
P.R.Surján and J.G. Ángyán
The reliability of the point charge model representing intermolecular effects in ab initio calculations
Chem.Phys.Letters 225 258-264 (1995)

88.
L.Udvardi, J.Kürti, K.Németh, P.R.Surján and S.Pekker
Optical spectra of Diels-Alder adducts of C60
Synt.Metals 70 1377-1378 (1995)

89.
P.R.Surján
The Interaction of Chemical Bonds IV. Delocalization corrections by a Coupled Cluster type formalism
Int.J.Quantum Chem. 55 109-116 (1995)

90.
P.R.Surján and C.Valdemoro
Spin adapted reduced Hamiltonians in a nonorthogonal basis set representation
Croatica Chimica Acta 68 157-166 (1995)

91.
P.R.Surján
Sp3 Hybridized Carbons on Buckminsterfullerene
(invited paper in a specisal issue for the 120th anniversary of Van't Hof and Le Bel's tetrahedral Carbon atomic concept
J.Mol.Struct. (THEOCHEM) 338 215 (1995)

92.
P.R.Surján and K.Németh
Conjugation along the polymeric chains in C60
in: Physics and Chemistry of Fullerenes and Derivatives, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), World Scientific, Singapore, 1995, p 297

93.
P.R.Surján and Á.Szabados
Damping in perturbation theory - a quantum chemical application
Acta Universitatis Debreceniensis, Ser. Phis.Chem. XXX/2 97-111 (1995)

94.
P.R.Surján, K.Németh, M.Bennati, A.Grupp and M.Mehring,
Zero field splitting in the lowest triplet state of C60 Chem.Phys.Letters 251 115-118 (1996)

95.
P.R.Surján and Á.Szabados
Damping of perturbation corrections in quasidegenerate situations
J.Chem.Phys. 104 3320 (1996)

96.
P.R.Surján, L.Udvardi and K.Németh
Excited States of the C60 dimer
Synth.Metals 77 107-110 (1996)

97.
M.Bennati, K.Németh, P.R.Surján, and M.Mehring
Zero-field splitting and pi-electron spin densities in the lowest excited triplet state of oligothiophenes J.Chem.Phys. 105 4441-4447 (1996)

98.
P.R.Surján and C. Perez del Valle
Perturbative Calculation of Intermolecular Interactions in Orthogonalized or Biorthogonal Basis Set
Theor.Chim.Acta 94 333-344 (1996)

99.
P.R.Surján, J.G.Ángyán, A.Lázár, K.Németh and L.P.Bíró
On the nature of the chemical bond between the C60 units of the fullerene polymer
in: Fullerenes and Fullerene Nanostructures, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), World Scientific, Singapore, 1996, p319

100.
K.Németh, M.Kállay and P.R.Surján
On the stability of Jahn-Teller Distorted states of C60 and other fullerenes
in: Fullerenes and Fullerene Nanostructures, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), World Scientific, Singapore, 1996, p372

101.
Surján Péter
A fullerének elektronszerkezete
"A kémia legújabb eredményei" c. sorozatban (81.sz.), Szerk. Csákvári Béla
Akadémiai Kiadó, Budapest, 1996

102.
P.R.Surján
The phase diagram of charge- and spin-density waves in polymeric C60
Appl.Phys. A 64 315-319 (1997)

103.
M.Kállay, K.Németh and P.R. Surján
Triplet state characteristics of smaller fullerenes
Fullerene Sci. and Technology, 5, 355 (1997)

104.
Peter R.Surján, C. Perez del Valle and Luis Lain
Third order many-body perturbation theory for intermolecular interactions. I. Hartree-Fock level
Int.J.Quantum.Chem. 64 43-51 (1997)

105.
P.R.Surján
Charge vs spin density waves in the fullerene polymer
Int.J.Quantum.Chem. 63 425-435 (1997)
(Invited paper in a special issue to the memory of Professor J.-L.Calais)

106.
P.R.Surján, K.Németh and M.Kállay
Energetics and zero-field-splitting in triplet states of C70
J.Mol.Struct THEOCHEM 398 293-300 (1997)

107.
P.R. Surján, Á.Szabados, F.Bogár and J. Ladik
Caclulation of correlation-corrected band structures of polymers in the case of quasi-degeneracy Solid State Commun. 103 639-644 (1997)

108.
P.R.Surján, M.Kállay, Gy. Dömötör, L.Stachó and M.Bán
Reaction coordinate analysis on the excited potential surfaces of fullerenes
in: Proc. IWEP'97, Kirchberg in Tirol, Austria, 1997 Molecular nanostructures, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), World Scientific, Singapore, 1998, p 146

109.
M.Bennati, A.Grupp, M.Mehring, K.Németh, P.R.Surján, and P.Bäuerle
Zero-field splitting of the lowest excited triplet state in thiophene oligomers. An experimental and theoretical investigation
Synth.Metals 84 607-608 (1997)

110.
M.Kállay, K.Németh, and P.R.Surján
Triplet state characteristics of higher fullerenes
J.Phys.Chem. 102 1261-1273 (1998)

111.
L.P.Bíró. J.Gyulai, Ph.Lambin, J.B.Nagy, S.Lazarescu, G..I.Márk, A.Fonesca, P.R.Surján, Zs. Szekeres, P.A.Thiry and A.A. Lucas
Scanning tunnelling microscopy (STM) imaging of carbon nanotubes
Carbon 36 689-696 (1998)

112.
Péter R. Surján, Armand Lázár and Mihály Kállay
Electronic Structure of the Singly Bonded (C60)_x Fullerene Polymer
Phys.Rev. B 58 3490 (1998)

113.
Péter R.Surján and Ágnes Szabados
Dyson-corrected orbital energies for the perturbative treatment of electron correlation
Int. J.Quantum.Chem. 69 713-719 (1998)

114.
Péter R.Surján Quantum chemistry of excited states: Tamm-Dankoff approximation with correlated wave functions Croatica Chimica Acta 71 489-499 (1998)

115.
Zs.Szekeres and P.R.Surján
Highly Symmetric Borane Clusters as Fullerene Analogs
in: Electronic Properties of Novel materials - Progress in Molecular Nanostructures, H.Kuzmany, J.Fink, M.Mehring and S.Roth (Eds.), AIP Conference Proceedings No. 442, AIP, Woodbury, New York 1998

116.
Péter R. Surján, Mihály Kállay and Ágnes Szabados
Non-conventional partitioning of the many-body Hamiltonian for studying correlation effects
Int. J.Quantum.Chem. (Sanibel Proc.) 70 571 (1998)

117.
János G. Ángyán, Edina Rosta and Péter R. Surján
Bond orders and atomic valences from correlated wave functions
Chem.Phys.Letters 299 1 (1999)

118.
P.R.Surján, and A.Lázár
Hybridization effects in localized wave functions
J.Mol.Struct. (THEOCHEM) 455 175-182 (1998)

119.
Á.Szabados and P.R.Surján
Optimized partitioning in Rayleigh-Schrödinger perturbation theory
Chem.Phys.Letters 308 303 (1999)

120.
M.Kállay and P.R.Surján
Improving CISD calculations by geminal-type reference states
Chem.Phys.Letters 312 221 (1999)

121.
P.R.Surján
An introduction to the theory of geminals
Topics in current chemistry, 203 63-88 (1999)

122.
P.R.Surján and Á.Szabados
Optimized partitioning in perturbation theory: comparison to related approaches
J.Chem.Phys., 112 4438-4446 (2000)

123
A. Lázár and P.R. Surján
The nature of electronic excitations in singly bonded C60 dimer
J.Mol.Struct. (THEOCHEM) 501-502 369-377 (2000)

124.
M.Kállay and P.R.Surján
Computing coupled-cluster wave functions with arbitrary excitations
J.Chem.Phys 113 1359 (2000)

125.
E. Rosta and P.R.Surján
The interaction of chemical bonds V. Perturbative corrections to geminal-type wave functions
Int.J.Quant.Chem. 80 96 - 104 (2000)

126.
P.R. Surján
Orthogonality constrained excited states
Chem.Phys.Letters 325 120-126 (2000)

127.
Á. Szabados, X. Assfeld and P.R. Surján
Near-degeneracy corrections for second order perturbation theory: comparison of two approaches
Theor.Chem.Ac. 105 408-412 (2000)

128.
Zsolt Szekeres, Ágnes Szabados, Mihály Kállay and Péter R.Surján
On the "killer condition" in the equation-of-motion method: ionization potentials from multi-reference wave functions
Phys.Chem.Chem.Phys. (PCCP) 3 , 696-701 (2001)

129.
L. Somogyi, E.Samu, P. Huszthy, A. Lázár, J.G. Ángyán, P.R. Surján and M. Hollósi
Circular Dichroism of Host-Guest Complexes of Achiral Pyridino- and Phenazino- 18-crown-6 Ligands with the Enanatiomers of Chiral Aralkyl Ammonium Salts
CHIRALITY, 13 109-117 (2001)

130.
P.R. Surján and M. Kállay,
On the convergence of the coupled-cluster sequence: the H_8 model,
J.Mol.Struct.(THEOCHEM), 547 145-151 (2001)
(invited paper in the special issue in honour of J.Paldus)

131.
A. Lázár, P.R. Surján, Magnus Paulsson and S. Stafström
An effective hopping model for weakly interacting pi-systems: Electronic structure of stacked polyaromatic hydrocarbons
Int.J.Quantum.Chem 84 216-225 (2001)

132.
M.Kállay and P.R.Surján
Higher excitations in coupled-cluster theory
J.Chem.Phys 115 2945 (2001)

133.
Edina Rosta and Péter R. Surján
Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state
J. Chem.Phys. 116 878-890 (2002)

134.
A. Lázár, J. G. Ángyán, M. Hollósi and P. R. Surján
Theoretical CD spectrum calculations of the crown-aether aralkyl-ammonium salt complex
CHIRALITY, 14 377-385 (2002)

135.
Mihaly Kallay, Peter G. Szalay, and Peter R. Surjan
A general state-selective multi-reference coupled-cluster algorithm
J.Chem.Phys. 117 980-989 (2002)

136.
Péter R. Surján and Ágnes Szabados
Constant Denominator Perturbative Schemes and the Partitioning Technique
Int. J. Quantum Chem 90 20-26 (2002)
(Lowdin Memorial Issue)

137.
Jozef Noga, Ágnes Szabados and Péter R. Surján
On the Use of Connected Moments Expansion with Coupled Cluster Reference
Int. J. Mol. Sci. 3 508-521 (2002)

138.
Péter R. Surján, Ágnes Szabados and Zsolt Szekeres
Nonsymmetric Perturbation Theory for improving Coupled Cluster wave functions
Int. J. Quantum Chem. 90 1309-1320 (2002)

139.
Zsolt Szekeres and Péter R. Surján
Direct determination of fragment localized molecular orbitals and the orthogonality constraint
Chem.Phys Letters 369 125-130 (2003)

140.
P.R. Surján, D. Kôhalmi and Á. Szabados
Optimized quasiparticle energies in many-body perturbation theory
Coll.Czech.Chem.Commun. 68 331-339 (2003)
(Invited paper, Dedicated to Professors Petr Carsky, Ivan Hubac and Miroslav Urban on the occasion of their 60th birthday

141.
Ágnes Szabados and Péter R. Surján
Optimized partitioning in PT: application for the equation of motion describing ionization processes
Int.J.Quantum Chem. 92 160-167 (2003)
(Invited paper, Dedicated to the Memory of Prof. Rezso Gáspár)

142.
Zoltán Rolik, Ágnes Szabados and Péter R. Surján
On the perturbation of multiconfiguration wave functions
J. Chem. Phys. 119 1922 (2003)

143.
Péter R. Surján, Armand Lázár and Ágnes Szabados
Laplace-transformed denominators in perturbation theory: linear-scaling second order treatment of weakly interacting nanostructures
Phys. Rev. A. 68 062503 (2003)

144.
P.R. Surján and Á. Szabados
Convergence enhancement in perturbation theory
Coll.Czech.Chem.Commun. 69 105 (2004)
(invited paper in a volume Dedicated to Professor Rudolf Zahradník on the occasion of his 70th birthday)

145.
Péter R. Surján, Zoltán Rolik, Ágnes Szabados and Dóra Kôhalmi
Partitioning in Multiconfiguration Perturbation Theory
Ann. Phys. (Leipzig) 13 223-231 (2004)

146.
Péter R. Surján and Ágnes Szabados
APPENDIX TO "STUDIES IN PERTURBATION THEORY": THE PROBLEM OF PARTITIONING
in: Fundamental World of Quantum Chemistry, A Tribute to the Memory of Per-Olov Lowdin, Vol. III. 129-185 edited by E. J. Brändas and E. S. Kryachko, Kluwer, Dordrecht, (2004)

147.
Péter R. Surján and Ágnes Szabados
On the size-dependence of Feenberg scaling
Int. J. Quantum. Chem. 101 287-290 (2005)

148.
Ágnes Szabados, Zoltán Rolik, Gábor Tóth and Péter R. Surján
Multiconfiguration perturbation theory: size-consistency at second order
J.Chem.Phys. 122 114104 (2005)

149.
Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol Kowalski, Marta Wloch, Sudip Chattopadhyay, Debashis Mukherjee, Zoltán Rolik, Ágnes Szabados, Gábor Tóth, and Péter R. Surján
Comparison of low-order multireference many-body perturbation theories
J.Chem.Phys. 122 134105 (2005)

150.
Péter R. Surján
The MP2 energy as a functional of the Hartree-Fock density matrix
Chem. Phys. Letters 406 318-320 (2005)

151.
Dóra Kôhalmi, Ágnes Szabados and Péter R. Surján
Idempotency-conserving iteration scheme for the one-electron density matrix
Phys. Rev. Letters 95 13002 (2005)

152.
Lijie Wang, Peter L. Warburton, Zsolt Szekeres, Peter Surjan and Paul G. Mezey
Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites
J. Chem. Inf. Model. 45 850-855 (2005)

153.
Kôhalmi D., Lázár A., Szabados Á. és Surján P.
Szén nanocsövek közötti kölcsönhatások
Magyar Kémiai Folyóirat 111 12 (2005)

154.
P.R. Surján and G. Tóth
The High-rank Hartree-Fock Method as an Averaging Procedure
Molecular Physics 104 2037 (2006)
(Invited paper, Dedicated to professor Andrzej Sadlej on the occasion of his 65th birthday)

155.
Á. Szabados, L. P. Bíro and P. R. Surján
Intertube interactions in carbon nanotube bundles
Phys. Rev. B 73 195404 (2006)

156.
Zs. Szekeres, P. G. Mezey and P. R. Surján
Diagonalization-free initial guess to SCF calculations for large molecules
Chem. Phys. Letters 424 420 (2006)

157.
Z. Rolik, Á. Szabados, D. Kôhalmi, P. R. Surján
Coupled-cluster theory and the method of moments
J.Mol.Struct. (THEOCHEM) 768 17 (2006)
(Invited paper, dedicated to professor Debashis Mukherjee on the occasion of his 60th birthday)

158.
V. Zólyomi, Á. Rusznyák, J. Kürti, Á. Gali, F. Simon, H. Kuzmany, Á. Szabados, and P. R. Surján
Semiconductor-to-metal transition of double walled carbon nanotubes induced by inter-shell interaction
phys. stat. sol. (b) 243 3476 (2006)

159.
Surján P.
Útban az óriásmolekulák felé: "lineárisan skálázódó" elméleti kémiai módszerek
Magyar Tudomány 2006/5 585 (2006)

160.
P.R. Surján
Natural orbitals in CIS and singular-value decomposition
Chem. Phys. Letters 439 303-304 (2007)

161.
P. R. Surján, D. Kőhalmi, Z. Rolik and Á. Szabados
Frozen Localized Molecular Orbitals in Electron Correlation Calculations -- Exploiting the Hartree-Fock Density Matrix
Chem. Phys. Letters 450 400-403 (2007)

162.
P. Szakács and P.R. Surján
Iterative solution of Bloch-type equations: stability conditions and chaotic behavior
J. Math. Chem. 43 314 (2008)

163.
Zs. Szalay and P.R. Surján
Distorted s-type orbitals: the H2+ problem revisited
J. Math. Chem. 43 227 (2008)

164.
Zoltán Rolik, Ágnes Szabados and P.R. Surján
A sparse matrix based Full-CI algorithm
J. Chem. Phys. 128 144101 (2008)

165.
Kürti Jenő, Kamarás Katalin, Szalay Péter és Surján Peter
Teller Ede ujjlenyomatai a molekulafizikában
Teller Ede 100-adik születésnapjára
Magyar Tudomány III. 301 (2008)

166.
P. Szakács, Debashis Mukherjee, Sanghamitra Das and P.R. Surján
Effective pi-electron Hamiltonian for small-radii nanotubes: novel interpretation of curvature-induced conductivity of the (5,0) carbon nanotube
Phys. Rev. B (Brief Commun.) B 77, 193407 (2008)

167.
V. Zólyomi, J. Koltai, Á. Rusznyák, J. Kürti, Á. Gali, F. Simon, H. Kuzmany, Á. Szabados, and P. R. Surján
Intershell interaction in double walled carbon nanotubes: Charge transfer and orbital mixing
Phys. Rev. B 77, 245403 (2008)

168.
P. Szakács and P.R. Surján
Stability Conditions for the Coupled Cluster Equations
(Special Issue dedicated to the 60th birthday of Prof. Karol Jankowski)
Int. J. Quantum Chem. 108 2043 - 2052 (2008)

169.
T. A. Rokob, Á. Szabados and and P.R. Surján A note on the symmetry properties of Löwdin's orthogonalization schemes
Coll. Czech.Chem.Commun. (Special issue Dedicated to Professor Rudolf Zahradnik on the occasion of his 80th birthday)

170.
P.R. Surján
Iterációs kvantumkémiai módszerek konvergenciatulajdonságairól Magyar Kemiai Folyoirat 114(4) 160 (2008)

171.
A. Szabados and P.R. Surjan
Fermi-vacuum invariance in multiconfiguration perturbation theory Progress in Theoretical Chemistry and Physics Vol. 19 pp 257 (2009)

172.
Mark R. Hoffmann, Dipayan Datta, Sanghamitra Das, Debashis Mukherjee, \'Agnes Szabados, Zolt\'an Rolik, and P\'eter R. Surj\'an
Comparative study of multireference perturbative theories for ground and excited states
J. Chem. Phys 131 204104 (2009)

173.
P. Szak\'acs, D. Kocsis and P. Surj\'an
Jahn-Teller distortion of ionized and excited carbon nanotubes
J. Chem. Phys. 132 034309 (2010)

174.
P\'eter R. Surj\'an and \'Agnes Szabados
On the coupled-cluster equations. Stability analysis and nonstandard correction schemes
Chapter 19, In: Recent Progress in Coupled Cluster Methods: Theory and Applications, Ed. P. Carsky, J. Paldus and J. Pittner, Springer, Berlin, 2010

175.
Masato Kobayashi, \'Agnes Szabados, Hiromi Nakai and P\'eter R. Surj\'an
Multiconfiguration perturbation theory III: a generalized M\o ller--Plesset partitioning
J. Chem. Theory Comput. 2010 6(7), pp 2024–2033
DOI: 10.1021/ct1001939

176.
P\'eter Szak\'acs, \'Agnes Szabados and P\'eter R. Surj\'an
Zero-field-splitting in triplet-state nanotubes
Chemical Physics Letters, 498 292 -- 295 (2010)

177.
T. Zoboki and P. R. Surj\'an
A stationary property of the APSG wave function
J. Math. Chem. 49 1217 -- 1225 (2011)

178.
P\'eter R. Surj\'an and \'Agnes Szabados
Perturbative approximations to avoid matrix diagonalization
Linear-Scaling Techniques in Quantum Chemistry: Methods and Applications, Ed. Robert Zalesny, Jerzy Leszczynski, Manthos Papadopoulos, and Paul G. Mezey, Springer, Berlin, 2010

179.
P\'eter R. Surj\'an, \'Agnes Szabados, P\'eter Jeszenszki, and Tam\'as Zoboki
Strongly orthogonal geminals: size-extensive and variational reference states
J. Math. Chem. 50 534 -- 551 (2012)

180.
Peter R. Nagy, Peter R. Surjan, Agnes Szabados
Mayer’s orthogonalization: relation to the Gram-Schmidt and L\"owdin’s symmetrical scheme
Theoretical Chemical Accounts {\bf 131 } 1109 (2012)

181.
Ágnes Szabados, Péter Jeszenszki; Péter R. Surján
Efficient iterative diagonalization of the Bose-Hubbard model for ultracold bosons in a periodic optical trap
Chem. Phys. 401 208–216 (2012)

182.
Tamas Zoboki, Peter Jeszenszki, and Peter R. Surjan
Composite particles in quantum chemistry: from two-electron bonds to cold atom
Int. J. Quantum Chem., 113: 185–189 (2013) doi: 10.1002/qua.24125

183.
Peter Jeszenszki, Peter R. Surjan, and Agnes Szabados
Spin-adaptation and redundancy in state-specific multireference perturbation theory
J. Chem. Phys. 138, 124110 (2013) ; http://dx.doi.org/10.1063/1.479543

184.
T. Zoboki, A. Szabados and P. R. Surjan
Linearized Coupled Cluster Corrections to Antisymmetrized Product of Strongly Orthogonal Geminals: Role of Dispersive Interactions
J Chem Theor Comput 9 2602 DOI : 10.1021/ct400138m (2013)

185.
P\'eter Jeszenszki, P\'eter R. Nagy, Tam\'as Zoboki, \'Agnes Szabados and P\'eter R. Surj\'an
Perspectives of APSG-based multireference perturbation theories
Int. J. Quantum Chem. 114 1048--1052 (2014)

186.
P\'eter R. Nagy, P\'eter R. Surj\'an and \'Agnes Szabados
Vibrational optical activity of chiral carbon nanoclusters treated by a generalized $\pi$-electron method
J. Chem. Phys. 140 044112 (2014)


187.
P.R. Nagy, L. Biro, J. Koltai, P.R. Surjan, A. Szabados, J. Kurti
Theoretical vibrational optical activity of chiral carbon nanoparticles: fullerenes and carbon nanotubes
physica status solidi (b) 251 2451-2456 (2014)


in press:


188.
P. Jeszenszki, V. Rassolov, P.R.Surjan, A. Szabados
Local Spin from strongly orthogonal geminal wavefunctions
Molecular Physics, 2014 (in press), DOI: 10.1080/00268976.2014.936919



2014-12-29