Search Results - "Pulay, P" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

by Pitoňák, M, Janowski, T, Neogrády, P, Pulay, P, Hobza, P
Published in Journal of chemical theory and computation (14.07.2009)

Get full text

Journal Article

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory

by PULAY, P.
Published in Molecular physics (10.01.2002)

Get full text

Journal Article

Efficient calculation of canonical MP2 energies

Efficient calculation of canonical MP2 energies

by Pulay, P., Saebo, S., Wolinski, K.
Published in Chemical physics letters (31.08.2001)

Get full text

Journal Article

Newtonian molecular dynamics in general curvilinear internal coordinates

Newtonian molecular dynamics in general curvilinear internal coordinates

by Pulay, P., Paizs, B.
Published in Chemical physics letters (26.02.2002)

Get full text

Journal Article

Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (Hi2O)17 cluster

Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (Hi2O)17 cluster

by HINTON, J. F, GUTHRIE, P, PULAY, P, WOLINSKI, K
Published in Journal of the American Chemical Society (01.02.1992)

Get full text

Journal Article

The size consistency of multi-reference Møller-Plesset perturbation theory

The size consistency of multi-reference Møller-Plesset perturbation theory

by VAN DAM, HUUB J. J., VAN LENTHE, JOOP H., PULAY, PETER
Published in Molecular physics (01.02.1998)

Get full text

Journal Article

Fock matrix dynamics

Fock matrix dynamics

by Pulay, Peter, Fogarasi, Géza
Published in Chemical physics letters (11.03.2004)

Get full text

Journal Article

Can (semi)local density functional theory account for the London dispersion forces?

Can (semi)local density functional theory account for the London dispersion forces?

by Kristyán, Sándor, Pulay, Péter
Published in Chemical physics letters (28.10.1994)

Get full text

Journal Article

Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields

Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields

by Baker, Jon, Jarzecki, Andrzej A, Pulay, Peter
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.02.1998)

Get full text

Journal Article

A new parallel algorithm of MP2 energy calculations

A new parallel algorithm of MP2 energy calculations

by Ishimura, Kazuya, Pulay, Peter, Nagase, Shigeru
Published in Journal of computational chemistry (01.03.2006)

Get full text

Journal Article

Structures, energetics, and vibrational frequencies of the silicon and germanium dichlorides and dibromides and their dimers

Structures, energetics, and vibrational frequencies of the silicon and germanium dichlorides and dibromides and their dimers

by Coffin, J. M, Hamilton, T. P, Pulay, P, Hargittai, I
Published in Inorganic chemistry (01.11.1989)

Get full text

Journal Article

Assessment of the OLYP and O3LYP density functionals for first-row transition metals

Assessment of the OLYP and O3LYP density functionals for first-row transition metals

by Baker, Jon, Pulay, Peter
Published in Journal of computational chemistry (30.07.2003)

Get full text

Journal Article

Variational CEPA: Comparison with different many-body methods

Variational CEPA: Comparison with different many-body methods

by Pulay, P., Sæbø, S.
Published in Chemical physics letters (01.01.1985)

Get full text

Journal Article

On the relation between infrared and Raman intensities

On the relation between infrared and Raman intensities

by Pulay, P.
Published in Journal of molecular spectroscopy (01.01.1978)

Get full text

Journal Article

Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I

Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I

by Diaz-Acosta, Irina, Baker, Jon, Cordes, Wallace, Pulay, Peter
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.01.2001)

Get full text

Journal Article

Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (H2O)17 water cluster

Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (H2O)17 water cluster

by Hinton, J. F, Guthrie, P, Pulay, P, Wolinski, K
Published in Journal of the American Chemical Society (01.02.1992)

Get full text

Journal Article

Multipole approximation of distant pair energies in local MP2 calculations

Multipole approximation of distant pair energies in local MP2 calculations

by Hetzer, Georg, Pulay, Peter, Werner, Hans-Joachim
Published in Chemical physics letters (26.06.1998)

Get full text

Journal Article

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

by Wolinski, Krzysztof, Hinton, James F, Pulay, Peter
Published in Journal of the American Chemical Society (01.11.1990)

Get full text

Journal Article

Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method

Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method

by Füsti-Molnár, L., Pulay, P.
Published in Journal of molecular structure. Theochem (29.12.2003)

Get full text

Journal Article

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

by Fogarasi, Geza, Zhou, Xuefeng, Taylor, Patterson W, Pulay, Peter
Published in Journal of the American Chemical Society (01.10.1992)

Get full text

Journal Article