Gulzari Lal Malli

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Produções bibliográficas

• MALLI, GULZARI L. . Relativistic effects for the reaction Sg + 6 CO → Sg(CO)6: Prediction of the mean bond energy, atomization energy, and existence of the first organometallic transactinide superheavy hexacarbonyl Sg(CO)6. The Journal of Chemical Physics , v. 142, p. 064311, 2015.

• MALLI, G. L. . Prof. Dr. Elisabeth Katschnig-Fasch 1947 - 2012. ZEITSCHRIFT FUR VOLKSKUNDE , v. 109, p. 239, 2013.

• MALLI, G. . Früherkennung von Prostatakrebs mittels PSA-Test: Ergebnisse aus einer qualitativen Studie zu arztseitigen Barrieren bei der Umsetzung der informierten Entscheidungsfindung in Österreich. Das Gesundheitswesen (Stuttgart. Thieme) , v. 75, p. 22-28, 2013.

• MALLI, GULZARI L. . Relativistic effects in bonding and isomerization energy of the superheavy roentgenium (111Rg) cyanide. Polyhedron , v. 39, p. 113-117, 2012.

• MALLI, GULZARI L. ; SIEGERT, MARTIN ; TURNER, DAVID P. . 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*. International Journal of Quantum Chemistry , v. 108, p. 2299-2304, 2008.

• MALLI, GULZARI L. . 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. Theoretical Chemistry Accounts (Print) , v. 118, p. 483-483, 2007.

• MALLI, GULZARI L. . 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. Theoretical Chemistry Accounts (Print) , v. 118, p. 473-482, 2007.

• MALLI, GULZARI L. . Publisher s Note: -Electronic structure and prediction of atomization energy of naked homoleptic uranium hexacarbonyl U(CO)[sub 6]- [J. Chem. Phys. 124, 021102 (2006)]. The Journal of Chemical Physics , v. 124, p. 189902, 2006.

• ARRATIA-PE'REZ, RAMIRO ; MALLI, GULZARI L. . Relativistic molecular orbital study of the optical and magnetic properties of hexachloro protactinate (IV): PaCl[sub 6][sup 2−]. The Journal of Chemical Physics , v. 124, p. 074321, 2006.

• MALLI, GULZARI L. . Dissociation energy of ekaplutonium fluoride E126F: The first diatomic with molecular spinors consisting of g atomic spinors. The Journal of Chemical Physics , v. 124, p. 071102, 2006.

• MALLI, GULZARI L. . Electronic structure and prediction of atomization energy of naked homoleptic uranium hexacarbonyl U(CO)[sub 6]. The Journal of Chemical Physics , v. 124, p. 021102, 2006.

• MALLI, GULZARI L. ; SIEGERT, MARTIN ; TURNER, DAVID P. . Relativistic and electron correlation effects for molecules of heavy elements: Ab initio fully relativistic coupled-cluster calculations for PbH4. International Journal of Quantum Chemistry , v. 99, p. 940-949, 2004.

• ARRATIA-PE'REZ, RAMIRO ; HERNANDEZ-ACEVEDO, LUCIA ; MALLI, GULZARI L. . Calculated optical and magnetic properties of hexafluorouranate (V) anion: UF[sub 6][sup −]. The Journal of Chemical Physics , v. 121, p. 7743, 2004.

• MALLI, GULZARI L. . all-electron fully relativistic Dirac-Fock self-consistent field calculations for UCI. Molecular Physics (Print) , v. 101, p. 287-294, 2003.

• MALLI, GULZARI L. . Dramatic relativistic effects in atomization energy and volatility of the superheavy Hassium tetroxide and OsO[sub 4]. The Journal of Chemical Physics , v. 117, p. 10441, 2002.

• MALLI, GULZARI L. . Prediction of the existence of radon carbonyl: RnCO. International Journal of Quantum Chemistry , v. 90, p. 611-615, 2002.

• MALLI, GULZARI L. . Ab initio all-electron fully relativistic Dirac-Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide. The Journal of Chemical Physics , v. 116, p. 5476, 2002.

• MALLI, G.L. . Relativistic all-electron Dirac-Fock calculations on RnF6 and its ions. Journal of Molecular Structure. Theochem (Print) , v. 537, p. 71-77, 2001.

• MALLI, GULZARI L. ; ISHIKAWA, YASUYUKI . The generator coordinate Dirac-Fock method for open-shell atomic systems. The Journal of Chemical Physics , v. 109, p. 8759, 1998.

• MALLI, GULZARI L. ; STYSZYNSKI, JACEK . Ab initio all-electron fully relativistic Dirac-Fock-Breit calculations for molecules of the superheavy transactinide elements: Rutherfordium tetrachloride. The Journal of Chemical Physics , v. 109, p. 4448, 1998.

• STYSZY'SKI, JACEK ; CAO, XIAOPING ; MALLI, GULZARI L. ; VISSCHER, LUCAS . Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn, n = 1, 2, 4, 6). Journal of Computational Chemistry , v. 18, p. 601-608, 1997.

• MALLI, GULZARI L. ; STYSZYNSKI, JACEK . Ab initio all-electron Dirac-Fock-Breit calculations for UF6. The Journal of Chemical Physics , v. 104, p. 1012, 1996.

• MALLI, GULZARI L. ; STYSZYNSKI, JACEK ; DA SILVA, ALBERICO B. F. . Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF2. International Journal of Quantum Chemistry , v. 55, p. 213-225, 1995.

• STYSZYNSKI, JACEK ; MALLI, GULZARI L. . Electron correlation and relativistic effects in xenon tetrafluoride. International Journal of Quantum Chemistry , v. 55, p. 227-235, 1995.

• MALLI, GULZARI L. ; STYSZYN'SKI, JACEK . Ab initio all-electron Dirac-Fock-Breit calculations for ThF4 using relativistic universal Gaussian basis set. The Journal of Chemical Physics , v. 101, p. 10736, 1994.

• MALLI, G. L. ; DA SILVA, A. B. F. ; ISHIKAWA, YASUYUKI . Highly accurate relativistic universal Gaussian basis set: Dirac-Fock-Coulomb calculations for atomic systems up to nobelium. The Journal of Chemical Physics , v. 101, p. 6829, 1994.

• MALLI, G. L. . RELATIVISTIC AND ELECTRON CORRELATION-EFFECTS IN MOLECULES OF HEAVY-ELEMENTS. RELATIVISTIC AND ELECTRON CORRELATION EFFECTS IN MOLECULES AND SOLIDS , v. 318, p. 1, 1994.

• SILVA, A.B.F. DA ; MALLI, G.L. ; ISHIKAWA, YASUYUKI . Accurate ab initio relativistic Dirac-Fock-Coulomb calculations on heavy atoms using universal Gaussian basis set. Canadian Journal of Chemistry (Print) , v. 71, p. 1713-1715, 1993.

• MALLI, G.L. ; DA SILVA, A.B.F. ; ISHIKAWA, YASUYUKI . Universal Gaussian basis set for relativistic calculations on atoms and molecules. Chemical Physics Letters (Print) , v. 201, p. 37-40, 1993.

• MALLI, G. ; DA SILVA, A. ; ISHIKAWA, YASUYUKI . Universal Gaussian basis set for accurate ab initio /P relat ivistic Dirac-Fock calculations. Physical Review. A , v. 47, p. 143-146, 1993.

• DA SILVA, A.B.F. ; MALLI, G.L. ; ISHIKAWA, YASUYUKI . Relativistic universal Gaussian basis set for Dirac-Fock-Coulomb and Dirac-Fock-Breit SCF calculations on heavy atoms. Chemical Physics Letters (Print) , v. 203, p. 201-204, 1993.

• ISHIKAWA, YASUYUKI ; MALLI, GULZARI L. ; PYPER, N.C. . Ab initio Dirac-Fock self-consistent field calculations for open-shell heavy-atom systems: bonding in AuH+ ion. Chemical Physics Letters (Print) , v. 194, p. 481-484, 1992.

• MALLI, G. L. ; SILVA, A. B. F. DA ; ISHIKAWA, YASUYUKI . Universal Gaussian basis functions in relativistic quantum chemistry: atomic Dirac-Fock-Coulomb and Dirac-Fock-Breit calculations. Canadian Journal of Chemistry (Print) , v. 70, p. 1822-1826, 1992.

• MALLI, G. L. . relativistic molecular orbital self-consistent field calculations for the thorium-platinum diatomic. Canadian Journal of Chemistry (Print) , v. 70, p. 421-426, 1992.

• ISHIKAWA, YASUYUKI ; MALLI, GULZARI L. ; JIM STACEY, A. . Matrix Dirac-Fock-Breit SCF calculations on heavy atoms using geometric basis sets of Gaussian functions. Chemical Physics Letters (Print) , v. 188, p. 145-148, 1992.

• ISHIKAWA, YASUYUKI ; QUINEY, HARRY M. ; MALLI, G. L. . Dirac-Fock-Breit self-consistent-field method: Gaussian basis-set calculations on many-electron atoms. Physical Review. A , v. 43, p. 3270-3278, 1991.

• MALLI, G. L. ; PYPER, N. C. ; RAMOS, A. F. . Reply to ``Comment on `Relativistic effects in bonding and dipole moments for the diatomic hydrides of sixth-row elements . Physical Review. A , v. 43, p. 2583-2584, 1991.

• ARRATIA-PEREZ, RAMIRO ; RAMOS, AGUSTIN F. ; MALLI, G. L. . Calculated electronic structure of clusters. Physical Review. B, Condensed Matter. (Cessou 1997. Cont. 1098-0121 Physical Review. B, Condensed Matter and Materials Physics) , v. 39, p. 3005-3009, 1989.

• MALLI, G. L. . ABINITIO RELATIVISTIC QUANTUM-CHEMISTRY OF 3RD-ROW TRANSITION-ELEMENTS AND ACTINIDES. ACS Symposium Series , v. 394, p. 291, 1989.

• RAMOS, A. F. ; PYPER, N. C. ; MALLI, G. L. . Relativistic effects in bonding and dipole moments for the diatomic hydrides of the sixth-row heavy elements. Physical Review A , v. 38, p. 2729-2739, 1988.

• MALLI, G. L. . ABINITIO QUANTUM-CHEMISTRY OF 3RD-ROW TRANSITION-ELEMENTS AND ACTINIDES. Abstracts of Papers. American Chemical Society , v. 195, p. 277-PHYS, 1988.

• PYPER, N C ; MARKETOS, P ; MALLI, G L . Relativistic modifications of inter-ionic potentials in lead fluoride. Journal of Physics C: Solid State Physics , v. 20, p. 4711-4724, 1987.

• ARRATIA-PEREZ, RAMIRO ; MALLI, GULZARI L . Bonding, optical, and magnetic properties of paramagnetic Ag41+ and Ag43+ clusters. Journal of Magnetic Resonance , v. 73, p. 134-142, 1987.

• RAMOS, AGUSTIN F. ; ARRATIA-PEREZ, RAMIRO ; MALLI, GULZARI L. . Dirac scattered-wave calculations on an icosahedral cluster. Physical Review. B, Condensed Matter. (Cessou 1997. Cont. 1098-0121 Physical Review. B, Condensed Matter and Materials Physics) , v. 35, p. 3790-3798, 1987.

• ARRATIA-PEREZ, RAMIRO ; MALLI, GULZARI L. . Dirac scattered-wave study of trigonal bipyramidal silver clusters Ag5q+ (q=0, 2-4). The Journal of Chemical Physics , v. 85, p. 6610, 1986.

• MALLI, G. L. ; PYPER, N. C. . Ab initio Fully Relativistic Molecular Calculations: Bonding in Gold Hydride. Proceedings - Royal Society. Mathematical, Physical and Engineering Sciences (Print) , v. 407, p. 377-404, 1986.

• ARRATIA-PEREZ, RAMIRO ; MALLI, GULZARI L. . Dirac scattered-wave calculations for Ag2+3, Auq+3, and Auq+4 (q=1, 2) clusters. The Journal of Chemical Physics , v. 84, p. 5891, 1986.

• ARRATIA-PEREZ, RAMIRO ; MALLI, GULZARI L. . Bonding in the octahedral Au62+ cluster. Chemical Physics Letters (Print) , v. 125, p. 143-148, 1986.

• KAGAWA, TAKASHI ; MALLI, GULZARI . Relativistic Hartree-Fock-Roothaan wavefunctions for atoms. Canadian Journal of Chemistry (Print) , v. 63, p. 1550-1552, 1985.

• KREUZER, H J ; GIES, M ; MALLI, G L ; LADIK, J . Has a possible change of the values of the physical constants, a role in biological evolution?. Journal of Physics. A, Mathematical and General (Print) (Cessou em 2006. Cont. ISSN 1751-8113 Journal of Physics. A, Mathematical and Theoretical (Pri , v. 18, p. 1571-1577, 1985.

• MALLI, G. . Dirac-type functions as basis set for relativistic SCF calculations. The Journal of Chemical Physics , v. 80, p. 2060, 1984.

• DAVIDSON, ERNEST R. ; ISHIKAWA, YASUYUKI ; MALLI, GULZARI L. . Validity of first-order perturbation theory for relativistic energy corrections. Chemical Physics Letters (Print) , v. 84, p. 226-227, 1981.

• ISHIKAWA, YASUYUKI ; MALLI, G.L. . Effective hamiltonian in the Dirac-Fock-Roothaan SCF theory. Chemical Physics Letters (Print) , v. 80, p. 111-113, 1981.

• MALLI, G. L. . Molecular integrals involving hulthén-type functions (n = l STO) in relativistic quantum chemistry.. Chemical Physics Letters (Print) , v. 78, p. 578-580, 1981.

• ISHIKAWA, YASUYUKI ; MALLI, GULZARI . Effective core potentials for fully relativistic Dirac-Fock calculations. The Journal of Chemical Physics , v. 75, p. 5423-5431, 1981.

• ISHIKAWA, YASUYUKI ; MALLI, G.L. . Single fock operator method in general SCF theory. Chemical Physics Letters (Print) , v. 76, p. 565-567, 1980.

• MALLI, GULZARI . Relativistic self-consistent field (RSCF) theory for open-shell molecules. Chemical Physics Letters (Print) , v. 73, p. 510-513, 1980.

• MALLI, G. . Spherical gaussian basis sets in relativistic quantum chemistry. Chemical Physics Letters (Print) , v. 73, p. 617, 1980.

• MALLI, G. ; OREG, J. . Ab initio relativistic self-consistent-field (RSCF) wavefunctions for the diatomics Li2 and Be2. Chemical Physics Letters (Print) , v. 69, p. 313-314, 1980.

• MATSUOKA, O. ; SUZUKI, N. ; AOYAMA, T. ; MALLI, G. . Relativistic self-consistent-field methods for molecules. I. Dirac-Fock multiconfiguration self-consistent-field theory for molecules and a single-determinant Dirac-Fock self-consistent-field method for closed-shell linear molecules. The Journal of Chemical Physics , v. 73, p. 1320, 1980.

• MALLI, GULZARI . Spherical gaussian basis sets in relativistic quantum chemistry. Chemical Physics Letters (Print) , v. 68, p. 529-531, 1979.

• OREG, J. ; MALLI, GULZARI . Relations between matrix elements in the relativistic Hartree-Fock-Roothaan theory for molecules. Molecular Physics (Print) , v. 37, p. 265-270, 1979.

• OREG, J. ; MALLI, GULZARI . Relativistic symmetry spinors for polyatomics. The Journal of Chemical Physics , v. 65, p. 1746-1754, 1976.

• OREG, J. ; MALLI, GULZARI . Relativistic symmetry spinors for polyatomics. II. The Journal of Chemical Physics , v. 65, p. 1755-1763, 1976.

• MALLI, GULZARI ; OREG, J . Relativistic self-consistent-field (RSCF) theory for closed-shell molecules. The Journal of Chemical Physics , v. 63, p. 830, 1975.

• OREG, J. ; MALLI, GULZARI . Relativistic molecular symmetry spinors for diatomics. The Journal of Chemical Physics , v. 61, p. 4349-4356, 1974.

• MALLI, GULZARI . Orbit-Orbit Integrals for Diatomic Molecules: Two Center Hybrid. The Journal of Chemical Physics , v. 57, p. 584, 1972.

• MATCHA, ROBERT L. ; MALLI, GULZARI ; MILLEUR, MAC B. . Two-Center Two-Electron Spin-Spin and Spin-Orbit Hybrid Integrals. The Journal of Chemical Physics , v. 56, p. 5982-5989, 1972.

• JANKOWSKI, K. ; MALLI, GULZARI ; MAYSILLES, J. H. . On the Form of Truncated Multipolar Expansion Pair Functions. Canadian Journal of Physics (Online) , v. 49, p. 2518-2520, 1971.

• MALLI, GULZARI . Two-Center Hybrid Integrals. The Journal of Chemical Physics , v. 54, p. 4964, 1971.

• SAXENA, K. M. S. ; MALLI, GULZARI . Accurate Numerical Hartree-Fock Self-Consistent-Field Wave Functions for Rare-Earth Ions. Physical Review A , v. 3, p. 1278-1282, 1971.

• MALLI, GULZARI . Intra-atomic Magnetic Interactions in f[sup n] Configurations. I. Spin-Spin Interaction for f[sup 2] and f[sup 3] Configurations. The Journal of Chemical Physics , v. 50, p. 174, 1969.

• SAXENA, K. M. S. ; MALLI, GULZARI . Spin-other-orbit and spin-orbit interactions for some rare earth ions. Canadian Journal of Physics (Online) , v. 47, p. 2487-2491, 1969.

• CONROY, HAROLD ; MALLI, GULZARI . Molecular Schrödinger Equation. IX. Square and Rectangular States of H4 and the Molecular Ions H43+ and H42+. The Journal of Chemical Physics , v. 50, p. 5049-5065, 1969.

• MALLI, GULZARI . Spin-Spin Interaction in Many-Electron Atoms. The Journal of Chemical Physics , v. 48, p. 1092, 1968.

• MALLI, GULZARI . Spin-Other-Orbit Interaction in Many-Electron Atoms. The Journal of Chemical Physics , v. 48, p. 1088, 1968.

• MALLI, GULZARI . Erratum: Spin-Other-Orbit Interaction in Many-Electron Atoms. The Journal of Chemical Physics , v. 49, p. 1989, 1968.

• MALLI, GULZARI ; FRAGA, SERAFIN . Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 7, p. 80-84, 1967.

• MALLI, GULZARI ; FRAGA, SERAFIN . Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 7, p. 75-79, 1967.

• MALLI, GULZARI . Evaluation of Orbit-Orbit Interaction in Many-Electron Atoms. The Journal of Chemical Physics , v. 47, p. 2217, 1967.

• MALLI, GULZARI ; FRAGA, SERAFIN . OCTOPOLE HYPERFINE INTERACTION CONSTANTS. Canadian Journal of Physics (Online) , v. 45, p. 219-220, 1967.

• FRAGA, SERAFIN ; MALLI, GULZARI . Orbit-Orbit Interaction in Many-Electron Atoms. The Journal of Chemical Physics , v. 46, p. 4754-4757, 1967.

• MALLI, GULZARI ; FRAGA, SERAFIN . Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 5, p. 284-288, 1966.

• FRAGA, SERAFIN ; MALLI, GULZARI . Les conditions d'orthonormation dans la m-thode SCF de champ auto-coh-rent. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 5, p. 446-448, 1966.

• FRAGA, SERAFIN ; MALLI, GULZARI ; VALDEMORO, CARMELA . Self-consistent-field theory for positive ions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 6, p. 122-130, 1966.

• MALLI, GULZARI ; FRAGA, SERAFIN . Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 5, p. 275-283, 1966.

• MALLI, GULZARI ; FRAGA, SERAFIN . Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 6, p. 278-280, 1966.

• MALLI, GULZARI ; FRAGA, SERAFIN . Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions. Theoretica Chimica Acta (Cessou em 1997. Cont. 1432-881X Theoretical Chemistry Accounts) , v. 6, p. 54-63, 1966.

• MALLI, GULZARI L. . Relation Between Electrons and Holes in Atomic Configurations. Physical Review , v. 141, p. 478-478, 1966.

• MALLI, GULZARI ; FRAGA, SERAFIN . CHARGE DENSITIES AT THE NUCLEUS. Canadian Journal of Physics (Online) , v. 44, p. 3131-3135, 1966.

• MALLI, GULZARI L. . ACCURATE ANALYTICAL SELF-CONSISTENT-FIELD (SCF) HARTREE-FOCK (H-F) WAVE FUNCTIONS FOR SECOND-ROW ATOMS. Canadian Journal of Physics (Online) , v. 44, p. 3121-3129, 1966.

• MALLI, GULZARI L. . RELATION BETWEEN ELECTRONS AND HOLES, AND THE VECTOR-COUPLING COEFFICIENTS FOR p f AND d f CONFIGURATIONS. Canadian Journal of Chemistry (Print) , v. 44, p. 1451-1454, 1966.

• MALLI, GULZARI L. ; OLIVE, J. P. . Vector Coupling Coefficients for Atomic Self-Consistent-Field (SCF) Calculations. The Journal of Chemical Physics , v. 43, p. 861, 1965.

• MALLI, GULZARI L. . Relation Between Electrons and Holes in Atomic Configurations. Physical Review , v. 135, p. A978-A979, 1964.

• KING, G. W. ; MALLI, G. L. . THE ELECTRONIC STATES OF LINEAR METHYLENE. Canadian Journal of Chemistry (Print) , v. 39, p. 1652-1656, 1961.

• MALLI, G.L. . Relativistic Quantum Chemistry of Heavy and Superheavy Elements: Fully Relativistic Coupled-Cluster Calculations for Molecules of Heavy and Transactinide Superheavy Elements.. Paris - França: Springer Netherlands, 2004 (Capítulo de livro).

• MALLI, G.L. . Relativistic quantum chemistry of superheavy transactinide elements.. Paris - França: Springer Netherlands, 2001 (Capítulo de livro).

• MALLI, G.L. . Relativistic and Electron Correlation Effects in Molecules and Solids. New York: Plenum Press, 1992 (Capítulo de livro).

• MALLI, G. L. . Relativistic Effects in Atoms, Molecules and Solids. New York: Plenum Press, 1981 (Capítulo de livro).

• FRAGA, S. ; MALLI, G.L. . Many-electron Systems. Philadelphia: W. B. Saunders, 1968 (Livro).