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Magnetic Anisotropy in 'Scorpionate' First-Row Transition-Metal Complexes: A Theoretical Investigation.
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- Chemistry - A European Journal, 2015, v. 21, n. 9, p. 3716, doi. 10.1002/chem.201405480
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- Article
Density functional theory study of the Jahn--Teller effect in cobaltocene.
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- Pure & Applied Chemistry, 2009, v. 81, n. 8, p. 1397, doi. 10.1351/PAC-CON-08-06-04
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Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes.
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- Journal of Molecular Modeling, 2009, v. 15, n. 9, p. 1067
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Base Hydrolysis of (Acidato)(Pentaamine) Complexes with Inert Metal Centers: Electronic Structure of the Intermediates, Requirements for Their Formation, and the Unique Reactivity of the Complexes of Cobalt(III).
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- Helvetica Chimica Acta, 1991, v. 74, n. 6, p. 1247, doi. 10.1002/hlca.19910740613
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Molecular-Graphics Modelling of the Acid Strength in Zeolites: Influence of the Aluminium Distribution in Offretite.
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- Helvetica Chimica Acta, 1990, v. 73, n. 1, p. 112, doi. 10.1002/hlca.19900730112
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The Electronic Fine Structure of Co (11)-Complexes with Schiff-Base Ligands.
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- Helvetica Chimica Acta, 1982, v. 65, n. 8, p. 2486, doi. 10.1002/hlca.19820650818
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- Article
Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 802, doi. 10.1002/qua.24080
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The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 859, doi. 10.1002/qua.24245
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- Article
Intramolecular Spin Alignment in Photomagnetic Molecular Devices: A Theoretical Study.
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- Chemistry - A European Journal, 2007, v. 13, n. 19, p. 5360, doi. 10.1002/chem.200700015
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- Article
Polytopal Rearrangement of [Ni(acac)<sub>2</sub>(py)]: A New Square Pyramid⇄Trigonal Bipyramid Twist Mechanism.
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- Chemistry - A European Journal, 2004, v. 10, n. 3, p. 721, doi. 10.1002/chem.200305065
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- Article
A Novel Density Functional Study of the Ground State Properties of a Localized Trinuclear Copper( II, II, III) Mixed-Valence System.
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- Chemistry - A European Journal, 2002, v. 8, n. 19, p. 4392, doi. 10.1002/1521-3765(20021004)8:19<4392::AID-CHEM4392>3.0.CO;2-5
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- Article
Komplexe von Kupfer(I) mit Glyoxal-bis-N- t.-butylimin.
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- Helvetica Chimica Acta, 1975, v. 58, n. 6, p. 1732, doi. 10.1002/hlca.19750580626
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- Article
Spectroscopic, Structural and DFT Study of the Responses of Carbonylmetal Crown Ether Complexes to Alkali Metal Cations.
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- European Journal of Inorganic Chemistry, 2011, v. 2011, n. 13, p. 2086, doi. 10.1002/ejic.201001274
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- Article
Calculation of spin‐orbit coupling within the LFDFT: Applications to [NiX4]2− (X=F−, Cl−, Br−, I−).
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- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 119, doi. 10.1002/qua.20376
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- Article
DFT Study of Mixed-Valent Mn(II/III) Hexacyanide Clusters.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 753, doi. 10.1002/qua.20333
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Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods.
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- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 297, doi. 10.1002/qua.10444
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- Article
A density functional study of ground-state and excited-state properties of CoAl<sub>2</sub>Cl<sub>8</sub>(g).
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 475, doi. 10.1002/(SICI)1097-461X(1997)61:3<475::AID-QUA14>3.0.CO;2-8
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Modeling of the hydration sphere of gadolinium(III) ion using density functional theory.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 541, doi. 10.1002/(SICI)1097-461X(1997)61:3<541::AID-QUA22>3.0.CO;2-A
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Symmetrical 'nonproduct' quadrature rules for a fast calculation of multicenter integrals.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 219, doi. 10.1002/(SICI)1097-461X(1997)61:2<219::AID-QUA4>3.0.CO;2-Z
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Density functional theory applied to the excited states of coordination compounds.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 867, doi. 10.1002/qua.560520414
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The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel-based reaction potentials.
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- International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 623, doi. 10.1002/qua.560380505
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Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3413-x
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- Article