AAAAAA

   
Results: 1-13 |
Results: 13
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part I
Authors: Diaz-Acosta, I Baker, J Cordes, W Pulay, P
Citation: I. Diaz-acosta et al., Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part I, J PHYS CH A, 105(1), 2001, pp. 238-244
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons
Authors: Wang, B Fleischer, U Hinton, JF Pulay, P
Citation: B. Wang et al., Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons, J COMPUT CH, 22(16), 2001, pp. 1887-1895
A low-scaling method for second order Moller-Plesset calculations
Authors: Saebo, S Pulay, P
Citation: S. Saebo et P. Pulay, A low-scaling method for second order Moller-Plesset calculations, J CHEM PHYS, 115(9), 2001, pp. 3975-3983
Efficient calculation of canonical MP2 energies
Authors: Pulay, P Saebo, S Wolinski, K
Citation: P. Pulay et al., Efficient calculation of canonical MP2 energies, CHEM P LETT, 344(5-6), 2001, pp. 543-552
Density functional implementation of a Gaussian-weighted operator for spindensities
Authors: Wang, B Baker, J Pulay, P
Citation: B. Wang et al., Density functional implementation of a Gaussian-weighted operator for spindensities, PHYS CHEM P, 2(10), 2000, pp. 2131-2135
Efficient geometry optimization of molecular clusters
Authors: Baker, J Pulay, P
Citation: J. Baker et P. Pulay, Efficient geometry optimization of molecular clusters, J COMPUT CH, 21(1), 2000, pp. 69-76
Geometry optimization of large biomolecules in redundant internal coordinates
Authors: Paizs, B Baker, J Suhai, S Pulay, P
Citation: B. Paizs et al., Geometry optimization of large biomolecules in redundant internal coordinates, J CHEM PHYS, 113(16), 2000, pp. 6566-6572
GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrins
Authors: Kozlowski, PM Wolinski, K Pulay, P Ye, BH Li, XY
Citation: Pm. Kozlowski et al., GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrins, J PHYS CH A, 103(3), 1999, pp. 420-425
DFT-SQM force field for nickel porphine: Intrinsic ruffling
Authors: Kozlowski, PM Rush, TS Jarzecki, AA Zgierski, MZ Chase, B Piffat, C Ye, BH Li, XY Pulay, P Spiro, TG
Citation: Pm. Kozlowski et al., DFT-SQM force field for nickel porphine: Intrinsic ruffling, J PHYS CH A, 103(10), 1999, pp. 1357-1366
Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules
Authors: Baker, J Kinghorn, D Pulay, P
Citation: J. Baker et al., Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules, J CHEM PHYS, 110(11), 1999, pp. 4986-4991
Stability of novel oxo- and chloro-substituted trioxanes
Authors: Shirel, ML Pulay, P
Citation: Ml. Shirel et P. Pulay, Stability of novel oxo- and chloro-substituted trioxanes, J AM CHEM S, 121(37), 1999, pp. 8544-8548
Wilfried Meyer
Authors: Pulay, P
Citation: P. Pulay, Wilfried Meyer, THEOR CH AC, 100(1-4), 1998, pp. 3-4
The unrestricted natural orbital-restricted active space method: methodology and implementation
Authors: Kozlowski, PM Pulay, P
Citation: Pm. Kozlowski et P. Pulay, The unrestricted natural orbital-restricted active space method: methodology and implementation, THEOR CH AC, 100(1-4), 1998, pp. 12-20
Risultati: 1-13 |