Search Results - "Pitzer, R.M." :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

by Baumgartner, G., Krishnamoorthy, S., Krishnan, S., Chi-chung Lam, Qingda Lu, Nooijen, M., Pitzer, R.M., Ramanujam, J., Sadayappan, P., Sibiryakov, A., Auer, A., Bernholdt, D.E., Bibireata, A., Choppella, V., Cociorva, D., Xiaoyang Gao, Harrison, R.J., Hirata, S.
Published in Proceedings of the IEEE (01.02.2005)

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Formally tetravalent cerium and thorium compounds: a configuration interaction study of cerocene Ce(C8H8)2 and thorocene Th(C8H8)2 using energy-adjusted quasirelativistic ab initio pseudopotentials

Formally tetravalent cerium and thorium compounds: a configuration interaction study of cerocene Ce(C8H8)2 and thorocene Th(C8H8)2 using energy-adjusted quasirelativistic ab initio pseudopotentials

by Dolg, M., Fulde, P., Stoll, H., Preuss, H., Chang, A., Pitzer, R.M.
Published in Chemical physics (01.06.1995)

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Configuration interaction studies on the electronic states of the CUO molecule

Configuration interaction studies on the electronic states of the CUO molecule

by Yang, T., Tyagi, R., Zhang, Z., Pitzer, R.M.
Published in Molecular physics (20.04.2009)

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Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators

Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators

by Yabushita, Satoshi, Zhang, Zhiyong, Pitzer, Russell M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.07.1999)

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Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion

Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion

by Zhang, Zhiyong, Pitzer, Russell M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.08.1999)

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Electronic spectrum of the NpO{sub 2}{sup 2+} and NpO{sub 2}{sup +} ions

Electronic spectrum of the NpO{sub 2}{sup 2+} and NpO{sub 2}{sup +} ions

by Matsika, S., Pitzer, R.M.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.05.2000)

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Electronic structure and spectra of uranocene

Electronic structure and spectra of uranocene

by Chang, A.H.H., Pitzer, R.M.
Published in Journal of the American Chemical Society (29.03.1989)

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Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials

Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials

by Dolg, Michael, Stoll, Hermann, Preuss, Heinzwerner, Pitzer, Russell M
Published in Journal of physical chemistry (1952) (01.06.1993)

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Parallel spin-orbit coupled configuration interaction

Parallel spin-orbit coupled configuration interaction

by Tilson, J.L., Ermler, W.C., Pitzer, R.M.
Published in Computer physics communications (01.06.2000)

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Electronic-structure methods for heavy-atom molecules

Electronic-structure methods for heavy-atom molecules

by Pitzer, Russell M, Winter, Nicholas W
Published in Journal of physical chemistry (1952) (01.06.1988)

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C sub 60 and its ions: Electronic structure, ionization potentials, and excitation energies

C sub 60 and its ions: Electronic structure, ionization potentials, and excitation energies

by Chang, A.H.H., Ermler, W.C., Pitzer, R.M.
Published in Journal of physical chemistry (1952) (14.11.1991)

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AB initio calculations on electronic states of be 51 and be 57 clusters

AB initio calculations on electronic states of be 51 and be 57 clusters

by Ross, R.B., Ermler, W.C., Pitzer, R.M., Kern, C.W.
Published in Chemical physics letters (1987)

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Calculation of the pressure shifts of the quartet state of ruby

Calculation of the pressure shifts of the quartet state of ruby

by Winter, N.W., Ross, M., Pitzer, R.M.
Published in Journal of physical chemistry (1952) (08.02.1990)

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Analytic determination of the hyperfine-assisted Zeeman shift for the deuterium atom

Analytic determination of the hyperfine-assisted Zeeman shift for the deuterium atom

by Harris, RA, Pitzer, RM
Published in Physical review. A, General physics (15.09.1988)

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Ab initio properties of electronic states of Be sub 69

Ab initio properties of electronic states of Be sub 69

by Ross, R.B., Kern, C.W., Pitzer, R.M., Ermler, W.C., Winter, N.W.
Published in Journal of physical chemistry (1952) (04.10.1990)

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A two-configuration study on the photodetachment cross-section for the 3σu channel of F2

A two-configuration study on the photodetachment cross-section for the 3σu channel of F2

by 孙卫国 R.M. Pitzer C.W. McCurdyLawrence Livermore National Laboratory P.O.Box 5509 L-561 Livermore CA 94550 U.S.A
Published in Science China. Mathematics (1997)

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Ab initio calculations on electronic states of Be51 and Be57 clusters

Ab initio calculations on electronic states of Be51 and Be57 clusters

by ROSS, R. B, ERMLER, W. C, PITZER, R. M, KERN, C. W
Published in Chemical physics letters (20.02.1987)

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Second-order perturbation theory with the contact interaction

Second-order perturbation theory with the contact interaction

by Power, J.D., Pitzer, R.M.
Published in Chemical physics letters (15.03.1971)

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An algorithm for the use of symmetry in molecular self-consistent-field calculations

An algorithm for the use of symmetry in molecular self-consistent-field calculations

by Winter, N.W., Ermler, W.C., Pitzer, R.M.
Published in Chemical physics letters (01.01.1973)

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Molecular photoionization cross sections by the complex-basis-function method

Molecular photoionization cross sections by the complex-basis-function method

by Yu, Ch, Pitzer, RM, McCurdy, CW
Published in Physical review. A, General physics (01.10.1985)

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