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Peter Pulay

Veröffentlichungen von Peter Pulay zu Pulay, Peter. ->
weitere Veröffentlichungen von Peter Pulay:
The force constants of benzene: Local many-body perturbation theory vs new experiment (1986)
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene (1983)
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives (1979)
Methods for finding unrestricted Hartree-Fock solutions and multiple solutions (1990)
Book review (1978)
An efficient ab initio gradient program (1979)
Book reviews (1980)
Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins (1995)
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802] (1995)
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields (1995)
An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization (1991)
Ab initio force constants and the reassignment of the vibrational spectra of all-trans- and all-cis-1,3,5,7-octatetraene (1989)
Fourth-order Møller–Plessett perturbation theory in the local correlation treatment. I. Method (1987)
Assessment of the Handy–Cohen optimized exchange density functional for organic reactions (2002)
The local correlation treatment. II. Implementation and tests (1988)
Veröffentlichungen zu Pulay, Peter.
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41
Saebø, Svein., Tong, Wen., ... Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 98, No. 3 (1993), p. 2170-2175
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1993
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42
Rauhut, Guntram., Boughton, James W.., ... Modeling localized electron pair correlation energies
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 103, No. 13 (1995), p. 5662-5673
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1995
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43
Kozlowski, Pawel M.., Rauhut, Guntram., ... Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 103, No. 13 (1995), p. 5650-5661
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1995
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44
Boggs, James E.., Pang, Frank., ... Structures of some fluorinated benzenes determined by ab initio computation
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 3 (3. 1982), p. 344-353
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1982
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45
Zhou, Xue-Feng., Pulay, Peter. Characters for symmetric and antisymmetric higher powers of representations: Application to the number of anharmonic force constants in symmetrical molecules
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 10 (7. 1989), p. 935-938
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1989
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46
van Lenthe, Johan H.., Pulay, Peter. A space-saving modification of Davidson's eigenvector algorithm
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 11 (10. 1990), p. 1164-1168
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1990
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47
Bone, Richard G. A.., Pulay, Péter. Half-projected Hartree-Fock natural orbitals for defining CAS-SCF active spaces
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 45 (2. 1993), p. 133-166
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1993
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48
Rauhut, Guntram., Jarzecki, Andrzej A.., ... Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 18 (4. 1997), p. 489-500
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1997
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49
Török, Ferenc, Hegedüs, Ágnes, ... Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 32 (2. 1973), p. 145-150
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1973
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50
Fogarasi, Geza. The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 114, No. 21 (1992), p. 8191-8201
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1992
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51
Pongor, Gabor. Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 106, No. 10 (1984), p. 2765-2769
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1984
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52
Saxe, Paul. Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 102, No. 11 (1980), p. 3718-3723
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1980
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53
Boese, Roland. Structure and conformation of 4,4,5,5-tetrafluoro-1,3,2-dithiazolidine, cyclo-S-NH-S-CF2-CF2: a gas electron diffraction, x-ray diffraction, and ab initio study
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 97, No. 38 (1993), p. 9625-9629
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1993
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54
Sellers, Harrell. Ring puckering potential of oxetane: TZ + nP/MP4 (SDQ) results
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 91, No. 16 (1987), p. 4216-4218
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1987
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55
Dunn, Kevin M.., Boggs, James E.., ... Vibrational energy levels of methyl fluoride
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 9 (1987), p. 5088-5093
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1987
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56
Paizs, Béla., Baker, Jon., ... Geometry optimization of large biomolecules in redundant internal coordinates
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 113, No. 16 (2000), p. 6566-6572
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2000
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57
Chipman, Daniel M.., Liu, Ruifeng., ... Structure and fundamental vibrations of phenoxyl radical
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 100, No. 7 (1994), p. 5023-5035
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1994
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58
Dunn, Kevin M.., Boggs, James E.., ... Vibrational energy levels of hydrogen cyanide
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 85, No. 10 (1986), p. 5838-5846
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1986
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59
Eckert, Frank., Pulay, Peter., ... Ab initio geometry optimization for large molecules
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 18 (12. 1997), p. 1473-1483
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1997
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60
Wolinski, Krzysztof., Haacke, Robert., ... Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 18 (6. 1997), p. 816-825
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1997