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1

Ab initio all-electron fully relativistic Dirac–Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide

Malli, Gulzari L.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 287 KB

english, 2002

2

Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn,n = 1, 2, 4, 6)

Styszy?ski, Jacek, Cao, Xiaoping, Malli, Gulzari L., Visscher, Lucas

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 175 KB

english, 1997

3

X-ray and electron scattering factors for many-electron atomic system

Robert Benesch, Gulzari Malli

Journal:

International Journal of Quantum Chemistry

Year:

1968

Language:

english

File:

PDF, 885 KB

english, 1968

4

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF2

Gulzari L. Malli, Jacek Styszynski, Alberico B. F. Da Silva

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 1.02 MB

english, 1995

5

Electron correlation and relativistic effects in xenon tetrafluoride

Jacek Styszynski, Gulzari L. Malli

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 660 KB

english, 1995

6

Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Gulzari Malli, Serafin Fraga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

Language:

english

File:

PDF, 547 KB

english, 1966

7

Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Gulzari Malli, Serafin Fraga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

Language:

english

File:

PDF, 545 KB

english, 1966

8

Relativistic effects in bonding and isomerization energy of the superheavy roentgenium (111Rg) cyanide

Alvaro Muñoz-Castro, Desmond Mac-Leod Carey, Ramiro Arratia-Perez, Gulzari L. Malli

Journal:

Year:

2012

Language:

english

File:

PDF, 320 KB

english, 2012

9

Dramatic relativistic effects in atomization energy and volatility of the superheavy Hassium tetroxide and OsO[sub 4]

Malli, Gulzari L.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 265 KB

english, 2002

10

Ab initio all-electron fully relativistic Dirac–Fock–Breit calculations for molecules of the superheavy transactinide elements: Rutherfordium tetrachloride

Malli, Gulzari L., Styszynski, Jacek

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 373 KB

english, 1998

11

cluster

Ramos, Agustin F., Arratia-Perez, Ramiro, Malli, Gulzari L.

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 438 KB

english, 1987

12

Orbit—Orbit Interaction in Many‐Electron Atoms

Fraga, Serafin, Malli, Gulzari

Journal:

The Journal of Chemical Physics

Year:

1967

Language:

english

File:

PDF, 409 KB

english, 1967

13

Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO

Malli, Gulzari L.

Journal:

Year:

2015

Language:

english

File:

PDF, 328 KB

english, 2015

14

Relativistic self-consistent field (RSCF) theory for open-shell molecules

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 318 KB

english, 1980

15

Validity of first-order perturbation theory for relativistic energy corrections

Ernest R. Davidson, Yasuyuki Ishikawa, Gulzari L. Malli

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 119 KB

english, 1981

16

Bonding in the octahedral Au62+ cluster

Ramiro Arratia-Perez, Gulzari L. Malli

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 638 KB

english, 1986

17

Matrix Dirac—Fock—Breit SCF calculations on heavy atoms using geometric basis sets of Gaussian functions

Yasuyuki Ishikawa, Gulzari L. Malli, A. Jim Stacey

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 349 KB

english, 1992

18

Ab initio Dirac—Fock self-consistent field calculations for open-shell heavy-atom systems: bonding in AuH+ ion

Yasuyuki Ishikawa, Gulzari L. Malli, N.C. Pyper

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 312 KB

english, 1992

19

Bonding, optical, and magnetic properties of paramagnetic Ag41+ and Ag43+ clusters

Ramiro Arratia-Perez, Gulzari L Malli

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 599 KB

english, 1969

20

Relativistic and electron correlation effects for molecules of heavy elements: Ab initio fully relativistic coupled-cluster calculations for PbH4

Gulzari L. Malli, Martin Siegert, David P. Turner

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 128 KB

english, 2004

21

All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*

Gulzari L. Malli, Martin Siegert, David P. Turner

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 94 KB

english, 2008

22

Fermi contact interaction constants calculated from numerical hartree-fock wave functions

Gulzari Malli, Charlotte Froese

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 165 KB

english, 1967

23

Magnetic hyperfine structure constants calculated from numerical hartree-fock wave functions

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 281 KB

english, 1967

24

Diamagnetic susceptibilities calculated from numerical hartree-fock wave functions

Gulzari Malli, Charlotte Froese

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 139 KB

english, 1967

25

Electric field gradients and quadrupole coupling constants calculated from numerical hartree-fock wave functions

Gulzari Malli, Charlotte Froese

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 276 KB

english, 1967

26

Nuclear magnetic shielding constants calculated from numerical hartree-fock wave functions

Gulzari Malli, Charlotte Froese

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 181 KB

english, 1967

27

Spin–other–orbit and spin–orbit interactions in ƒ2 and ƒ3 electron configurations

K. M. S. Saxena, Gulzari Malli

Journal:

International Journal of Quantum Chemistry

Year:

1969

Language:

english

File:

PDF, 467 KB

english, 1969

28

Spin-spin splitting factors for f6 electron configurations

Gulzari Malli, K. M. S. Saxena

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 352 KB

english, 1971

29

Effect of electron correlation on the spin—spin interaction in many-electron atomic systems

K. Jankowski, Gulzari Malli, J. H. Maysilles

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 455 KB

english, 1971

30

Spin-spin splitting factors for f7 electron configurations

K. M. S. Saxena, Gulzari Malli

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 240 KB

english, 1971

31

Spin-other-orbit and spin-orbit splitting factors for f6 electron configurations

K. M. S. Saxena, Gulzari Malli

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 508 KB

english, 1971

32

Spin-other-orbit splitting factors for f7 electron configurations

K. M. S. Saxena, Gulzari Malli

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 378 KB

english, 1971

33

Prediction of the existence of radon carbonyl: RnCO

Gulzari L. Malli

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 91 KB

english, 2002

34

Self-consistent-field theory for positive ions

Serafin Fraga, Gulzari Malli, Carmela Valdemoro

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

Language:

english

File:

PDF, 574 KB

english, 1966

35

Les conditions d'orthonormation dans la méthode SCF de champ auto-cohérent

Serafin Fraga, Gulzari Malli

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

File:

PDF, 106 KB

1966

36

Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Gulzari Malli, Serafin Fraga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1967

Language:

english

File:

PDF, 249 KB

english, 1967

37

Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Gulzari Malli, Serafin Fraga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1967

Language:

english

File:

PDF, 267 KB

english, 1967

38

Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Gulzari Malli, Serafin Fraga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

Language:

english

File:

PDF, 155 KB

english, 1966

39

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration

Gulzari L. Malli

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 237 KB

english, 2007

40

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration

Gulzari L. Malli

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

File:

PDF, 50 KB

2007

41

Spherical gaussian basis sets in relativistic quantum chemistry

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 200 KB

english, 1979

42

Molecular integrals involving hulthén-type functions (n = l STO) in relativistic quantum chemistry

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 277 KB

english, 1981

43

Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Gulzari Malli, Serafin Fraga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1966

Language:

english

File:

PDF, 279 KB

english, 1966

44

Spin–other–orbit and spin–orbit splitting factors in f5 electron configurations

Saxena, K. M. S., Malli, Gulzari

Journal:

Canadian Journal of Physics

Year:

1969

Language:

english

File:

PDF, 175 KB

english, 1969

45

Spin–orbit and spin–other–orbit interactions for f4 electron configuration

Saxena, K. M. S., Malli, Gulzari

Journal:

Canadian Journal of Physics

Year:

1969

Language:

english

File:

PDF, 917 KB

english, 1969

46

Vector Coupling Coefficients for Atomic Self-Consistent-Field (SCF) Calculations

Malli, Gulzari L., Olive, J. P.

Journal:

The Journal of Chemical Physics

Year:

1965

Language:

english

File:

PDF, 409 KB

english, 1965

47

Relativistic self-consistent-field (RSCF) theory for closed-shell molecules

Malli, Gulzari, Oreg, J

Journal:

The Journal of Chemical Physics

Year:

1975

Language:

english

File:

PDF, 1.10 MB

english, 1975

48

Spin–other–orbit and spin–orbit interactions for some rare earth ions

Saxena, K. M. S., Malli, Gulzari

Journal:

Canadian Journal of Physics

Year:

1969

Language:

english

File:

PDF, 217 KB

english, 1969

49

Two‐Center Two‐Electron Spin‐Spin and Spin‐Orbit Hybrid Integrals

Matcha, Robert L., Malli, Gulzari, Milleur, Mac B.

Journal:

The Journal of Chemical Physics

Year:

1972

Language:

english

File:

PDF, 393 KB

english, 1972

50

Orbit-Orbit Integrals for Diatomic Molecules: Two Center Hybrid

Journal:

The Journal of Chemical Physics

Year:

1972

Language:

english

File:

PDF, 464 KB

english, 1972