Ab initio calculations on transition metal compounds using small minimal GTO basis sets

Chemical Physics Letters ◽

10.1016/0009-2614(85)85225-8 ◽

1985 ◽

Vol 117 (2) ◽

pp. 151-153 ◽

Author(s):

L. Seijo ◽

Z. Barandiaran ◽

M. Klobukowski ◽

S. Huzinaga

Keyword(s):

Transition Metal ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transition Metal Compounds ◽

Metal Compounds

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Ab initio CI calculation of K shell absorption spectra in transition metal compounds

Chemical Physics ◽

10.1016/0301-0104(93)80051-a ◽

1993 ◽

Vol 174 (1) ◽

pp. 57-70 ◽

Author(s):

G. Fronzoni ◽

P. Decleva ◽

A. Lisini

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Absorption Spectra ◽

Transition Metal Compounds ◽

Metal Compounds ◽

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Molecular orbital description of core excitation spectra in transition metal compounds. An ab initio CI calcultaion on TiCl4 and isoelectronic molecules

Chemical Physics ◽

10.1016/0301-0104(94)00135-9 ◽

1994 ◽

Vol 186 (1) ◽

pp. 1-16 ◽

Author(s):

P. Decleva ◽

G. Fronzoni ◽

A. Lisini ◽

M. Stener

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Excitation Spectra ◽

Core Excitation ◽

Metal Compounds ◽

Isoelectronic Molecules

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Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

Journal of Solid State Chemistry ◽

10.1016/s0022-4596(03)00238-x ◽

2003 ◽

Vol 176 (2) ◽

pp. 400-411 ◽

Author(s):

Eliseo Ruiz ◽

Miquel Llunell ◽

Pere Alemany

Keyword(s):

Solid State ◽

Transition Metal ◽

Exchange Coupling ◽

State Transition ◽

Atomic Orbital ◽

Transition Metal Compounds ◽

Coupling Constants ◽

Metal Compounds ◽

Solid State Transition

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On the ab-initio calculation ofd-d spectra in transition metal compounds: The importance of relaxed charge transfer states

International Journal of Quantum Chemistry ◽

10.1002/qua.560340869 ◽

1988 ◽

Vol 34 (S22) ◽

pp. 679-696 ◽

Author(s):

G. J. M. Janssen ◽

W. C. Nieuwpoort

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Transition Metal Compounds ◽

Metal Compounds

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Ab initio molecular orbital studies of chemical shielding in transition-metal compounds: molybdenum-95 shielding in molybdate and thiomolybdate [MoOnS(4-n)]2- anions

Journal of the American Chemical Society ◽

10.1021/ja00201a056 ◽

1989 ◽

Vol 111 (19) ◽

pp. 7619-7621 ◽

Author(s):

J. E. Combariza ◽

J. H. Enemark ◽

Michael Barfield ◽

J. C. Facelli

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Chemical Shielding ◽

Metal Compounds

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Ab initio orbital studies of molybdenum-95, oxygen-17, and sulfur-33 chemical shielding in transition-metal compounds

The Journal of Physical Chemistry ◽

10.1021/j100167a022 ◽

1991 ◽

Vol 95 (14) ◽

pp. 5463-5470 ◽

Author(s):

J. E. Combariza ◽

M. Barfield ◽

J. H. Enemark

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Transition Metal Compounds ◽

Chemical Shielding ◽

Metal Compounds

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The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds V. Particularities of ab initio cluster X_\alpha-discrete variation method (X_\alpha-DVM): exchange spin-spin electron interaction

Advanced Studies in Theoretical Physics ◽

10.12988/astp.2013.3996 ◽

2013 ◽

Vol 7 ◽

pp. 1157-1160

Author(s):

Elmira Yuryeva ◽

Anatoliy Yuryev

Keyword(s):

Transition Temperature ◽

Transition Metal ◽

Ab Initio ◽

Superconducting Transition Temperature ◽

Transition Metal Compounds ◽

Variation Method ◽

Electron Interaction ◽

Superconducting Transition ◽

Discrete Variation ◽

Metal Compounds

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The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds IV. Fundamentals of ab initio cluster X_\alpha-discrete variation method (X_\alpha-DVM)

Advanced Studies in Theoretical Physics ◽

10.12988/astp.2013.3662 ◽

2013 ◽

Vol 7 ◽

pp. 877-880

Author(s):

Elmira Yuryeva ◽

Anatoliy Yuryev

Keyword(s):

Transition Temperature ◽

Transition Metal ◽

Ab Initio ◽

Superconducting Transition Temperature ◽

Transition Metal Compounds ◽

Variation Method ◽

Superconducting Transition ◽

Discrete Variation ◽

Metal Compounds

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Quantum-Mechanical ab initio Investigation of the Transition-Metal Compounds OsO4, OsO3F2, OsO2F4, OsOF6, and OsF8

Chemische Berichte ◽

10.1002/cber.19931260609 ◽

1993 ◽

Vol 126 (6) ◽

pp. 1325-1330 ◽

Author(s):

Achim Veldkamp ◽

Gernot Frenking

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Transition Metal Compounds ◽

Quantum Mechanical ◽

Metal Compounds

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Ab initio studies of transition-metal compounds: the nature of the chemical bond to a transition metal

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a700329c ◽

1997 ◽

pp. 1653-1662 ◽

Author(s):

Gernot Frenking ◽

Ulrich Pidun

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Chemical Bond ◽

Transition Metal Compounds ◽

Metal Compounds

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