Publications of Peter Pulay

 

 

1964-69

 

 

1.                      P. Pulay and F. Török: Untersuchung der Struktur des Monosilans mit der Methode der einzentriger Molekülbahnen, Acta Chimica 41, 257 (1964) (Ger.)

2.                      P. Pulay and F. Török: Über die Parameterdarstellung der Kraftkonstantenmatrix I, Acta Chimica 44, 287 (1965) (Ger.)

3.                      P. Pulay and F. Török: Das Schwingungsspektrum von Trimethylsilylborate, Acta Chimica 45, 123 (1965) (Ger.)

4.                      P. Pulay: Determination of the Square Root of a Symmetric Matrix, Z. Angew. Math. Mech. 46, 151 (1966) (Eng.)

5-9.        P. Pulay and F. Török: Parameter Form of the Force Constant Matrix II, III, V (Maximum and Minimum Values), VII (The Closest Assignment), X (Coriolis Coupling Constants): Acta Chimica 47, 273 (1966); 52, 49 (1967); 56, 285 (1968); 57, 373 (1968); 61, 39 (1969)

10-11.    M. Mezei and P. Pulay, Calculation of Force Constants by the Maximum Overlap Method, I and II.,  Acta Chimica 56, 167, 331 (1968)

12.                  P. Pulay, H. G. Borossay, F. Török, Calculation of Matrices Depending on the Molecular Geometry, J. Mol. Struct. 2, 336 (1968)

13.                  P. Pulay, B. Lakatos, G. Toth, Z. Vetessy: Infrared Intensities in Unsaturated Inorganic Rings, Acta Chimica 57, 373 (1968)

14.                  F. Török and P. Pulay, Investigation of Molecular Force Fields by a Parameter Representation I, J. Mol. Struct. 3, 1 (1969)

15.                  F. Török and P. Pulay, Investigation of Molecular Force Fields by a Parameter Representation II. Nitrosyl Fluoride, J. Mol. Struct. 3, 283 (1969)

16.                  P. Pulay and W. Sawodny: Calculation of Centrifugal Stretching Constants, J. Mol. Spectrosc. 26, 150 (1968)

17.                  P. Pulay: Ab initio Calculation of Force Constants and Equilibrium Geometries. I. Theory, Mol. Phys. 17, 197 (1969)  “Citation Classic”

 

1970-1979

 

18.                  P. Pulay: Ab initio Calculation of Force Constants and Equilibrium Geometries. II Force Constants of Water, Mol. Phys. 18, 473 (1970)

19.                  F. Török and P. Pulay: Calculation of Molecular Elektronic Structures by ab initio Quantum Chemical Methods, Kémiai Közl. 34, 303 (1970) (review)

20.                  P. Pulay and F. Török: Az Elektron-szerkezet Számitáse Kvantumkémiai Módszerekkel, A Kémia Ujabb Eredményei (New Results in Chemistry), monography series, Vol. 7, p. 103-156 (1971) (Hungarian)

21.                  P. Pulay: Ab initio Calculation of Force Constants and Equilibrium Geometries. III. Second[Row Hydrides, Mol. Phys. 18, 473 (1970)

22.                  P. Pulay and W. Meyer: Ab Initio Calculation of the Force Field of Ethylene, J. Mol. Spectrosc. 40, 59 (1971)

23.                  W. Meyer and P. Pulay: Near-Hartree-Fock Calculation of the Force Constants and Dipole Moment Derivatives in Methane, J. Chem. Phys. 56, 2109 (1972)

24.                  P. Pulay and W. Meyer:Force Constants and Dipole Moment Derivatives of Ammonia from Hartree-Fock Calculations, J. Chem. Phys. 57, 3337 (1972)

25.                  P. Pulay and F. Török: Calculation of Molecular Geometries and Force Constants from CNDO Wavefunctions by the Force Method, Mol. Phys. 25, 1153 (1973)

26.                  W. Meyer and P. Pulay: Generalization of the Force Method to Open-Shell Wavefunctions, Proceedings of the Second Seminar on Computational Quantum Chemistry, Strasbourg, France, 1972 (Max-Planck-Institut for Physics, Munich, 1973), p. 44

27.                  F. Török, A. Hegedüs and P. Pulay: Calculation of Fully Optimized Geometries for Five- and Six-Membered Heterocycles by the CNDO Force Method, Theor. Chim. Acta 32, 145 (1973)

28.                  P. Pulay and W. Meyer: Comparison of the ab initio Force Constants of Ethane, Ethylene and Acetylene, Mol. Phys. 27, 473 (1974)

29.                  W. Meyer and P. Pulay: Hartree-Fock Calculation of Harmonic Force Constants and Equilibrium Geometry for Formaldehyde, Theor. Chim. Acta 32, 253 (1974)

30.                  W. Sawodny and P. Pulay: Ab initio Study of the Force Constants of Inorganic Molecules: ONF and NF3, J. Mol. Spectrosc. 51, 135 (1974)

31.                  G. Jalsovszky and P. Pulay: Comparison of ab initio, CNDO/2 and Experimental Dipole Moment Derivatives for C2­ hydrocarbons and Formaldehyde, J. Mol. Struct. 26, 277 (1975)

32.                  K. Kozmutza and P. Pulay, Semiempirical Calculation of Harmonic Force Constants - A CNDO/2 and MINDO/2 Study of C2H­6, C2H4 and C2H2. Theor. Chim. Acta 37, 67 (1975)

33.                  P. Pulay and F. Török: Force Constants, Vibrational Assignment and Geometry of Methylamine from Hartree-Fock Calculations, J. Mol. Struct. 29, 239 (1975)

34.                  P. Spelucci and P. Pulay: Efficient Calculationof the Incomplete Gamma Function, Angew. Informatik 17, 30 (1975)

35.                  P. Pulay, A. Ruoff, and W. Sawodny: Ab initio Hartree-Fock Calculation of the Force Constants of the Linear Molecules HCN, FCN, (CN)2 and the Ion N2F+, Mol. Phys. 30, 1123 (1975)

36.                  F. Török, A. Hegedüs, K. Kósa, and P. Pulay, Prediction of Vibrational Spectra by the CNDO/2 Force Method. I. Out-of-plane vibrations of benzene and the Fluorobenzenes, J. Mol. Struct. 32, 93 (1976)

37.                  Yu. N. Panchenko, P. Pulay, and F. Török: Prediction of Vibrational Spectra by the CNDO/2 Force Method. II. Vibrational Frequencies of cis and trans Glyoxal, Acrolein and Butadiene,  J. Mol. Struct. 34, 283 (1976)

38.                  K. Molt, W. Sawodny, P. Pulay and G. Fogarasi: Ab Initio Force Field for NO2F, Mol. Phys. 32, 169 (1976)

39.                  P. Pulay: Direct Use of the Gradient for the Investigation of Molecular Energy Surfaces, in Application of Electronic Structure Theory, edited by H. F. Schaefer III, Plenum Press, New York, p.153

40.                  G. Fogarasi, P. Pulay, K. Molt, and W. Sawodny, Ab initio Hartree-Fock Calculation of the Force Constants and Geometry of HNF2 and H2NF, Mol. Phys. 33, 1565 (1977)

41.                  G. Fogarasi and P. Pulay, and F. Török: Prediction of Vibrational Spectra by the CNDO/2 Force Method. III. In -plane Vibrations of Benzene,  J. Mol. Struct. 39, 275 (1977)

42.                  E. Flood, P. Pulay, and J. E. Boggs, On the Tilt and Asymmetry of Methyl Groups in Asymmetric Environments, J. Am. Chem. Soc. 99, 5570 (1977)

43.                   A. Schmiedekamp, S. Skaarup, P. Pulay, J. E. Boggs, Ab initio Investigation of Geometry Changes During Inversion in NH3, NH2F, NHF2, NF3, PH2F, PHF2 and PF3, J. Chem. Phys. 66, 5769 (1977).

44.                   P. Pulay, W. Meyer, and J. E. Boggs, Cubic Force Constants and Equilibrium Geometry of methane from Hartree-Fock and Correlated Wave Functions, J. Chem. Phys. 68, 5077 (1978).

45.                   E. Flood, P. Pulay, J. E. Boggs, relief of Steric Strain Accompanying the Isomerisation of Azomethane, J. Mol. Struct. 50, 355 (1978)

46.                   F. Török and P. Pulay, Calculation of Force Constants by Semiempirical Quantum Chemical Methods, J. Mol. Struct. 46, 43 (1978)

47.                   P. Pulay, On the Relation between Infrared and Raman Intensities, J. Mol. Spectrosc. 72, 301 (1978).

48.                   G. Fogarasi, P. Pulay, F. Török, and J. E. Boggs, The geometry of Some Amides Obtained from ab initio Calculations, J. Mol. Struct. 57, 259 (1979).

49.                   P. Pulay, An Efficient ab initio Gradient Program, Theor. Chim. Acta 50, 299 (1979).

50.                  P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs: Systematic ab initio Gradient Calculation of Molecular Geometries, Force Constants and Dipole Moment Derivatives, J. Am. Chem. Soc. 101, 2550 (1979). [64 on the JACS125 list]