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Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation.
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- ChemPhysChem, 2009, v. 10, n. 17, p. 2955, doi. 10.1002/cphc.200900480
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- Article
A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 1-3, p. 245, doi. 10.1007/s00214-006-0234-x
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- Article
Improving numerical integration through basis set expansion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 5/6, p. 410, doi. 10.1007/s00214-004-0613-0
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- Article
A VCD robust mode analysis of induced chirality: The case of pulegone in chloroform.
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- Chirality, 2009, v. 21, n. 1E, p. E287, doi. 10.1002/chir.20817
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- Article
The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies.
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- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1383, doi. 10.1139/V09-088
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- Article
Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 231, doi. 10.1002/(SICI)1097-461X(1997)61:2<231::AID-QUA5>3.0.CO;2-X
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- Article
On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy.
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- International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1375, doi. 10.1002/(SICI)1097-461X(1996)60:7<1375::AID-QUA19>3.0.CO;2-3
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- Article
An analysis of nonlocal density functionals in chemical bonding.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 711, doi. 10.1002/qua.560520405
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- Article
Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method.
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- International Journal of Quantum Chemistry, 1988, v. 34, p. 173, doi. 10.1002/qua.560340821
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- Article
DFT Study of the Active Intermediate in the Fenton Reaction.
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- Chemistry - A European Journal, 2001, v. 7, n. 13, p. 2775, doi. 10.1002/1521-3765(20010702)7:13<2775::AID-CHEM2775>3.0.CO;2-6
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- Article
The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance.
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- Chemistry - A European Journal, 1999, v. 5, n. 12, p. 3581, doi. 10.1002/(SICI)1521-3765(19991203)5:12<3581::AID-CHEM3581>3.0.CO;2-Y
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- Article
The First Theoretical and Experimental Proof of Polythiocarbamatozinc( II) Complexes, Catalysts for Sulfur Vulcanization.
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- Chemistry - A European Journal, 1998, v. 4, n. 9, p. 1816, doi. 10.1002/(SICI)1521-3765(19980904)4:9<1816::AID-CHEM1816>3.0.CO;2-Z
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- Article
Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH<sub>2</sub>, BN(CH<sub>3</sub>)<sub>2</sub>, and BO<sup>−</sup> in Mono- and Binuclear First-Row Transition Metal Complexes.
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- Chemistry - A European Journal, 1998, v. 4, n. 2, p. 210, doi. 10.1002/(SICI)1521-3765(19980210)4:2<210::AID-CHEM210>3.0.CO;2-T
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A Combined Spectroscopic, Photophysical and Theoretical (DFT) Study of the Electronically Excited Inorganometallic Complexes [Ru(E)(E′)(CO)<sub>2</sub>( iPr-DAB)] (ECl, Me, SnPh<sub>3</sub>, PbPh<sub>3</sub>; E′GePh<sub>3</sub>, SnR<sub>3</sub>, PbR<sub>3</sub> (RMe, Ph); iPr-DAB= N,N'-diisopropyl-1,4-diaza-1,3-butadiene): Evidence of an Exceptionally Long-Lived <sup>3</sup>σπ* Excited State for [Ru(SnPh<sub>3</sub>)<sub>2</sub>(CO)<sub>2</sub>( iPr-DAB)]
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- Chemistry - A European Journal, 1996, v. 2, n. 12, p. 1556, doi. 10.1002/chem.19960021214
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The Effect of Microsolvation on E2 and S<sub>N</sub>2 Reactions: Theoretical Study of the Model System F<sup>−</sup> + C<sub>2</sub>H<sub>5</sub>F + nHF.
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- Chemistry - A European Journal, 1996, v. 2, n. 2, p. 196, doi. 10.1002/chem.19960020212
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- Article
Even-tempered slater-type orbitals revisited: From hydrogen to krypton.
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- Journal of Computational Chemistry, 2004, v. 25, n. 8, p. 1030, doi. 10.1002/jcc.20030
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- Article
Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 7, p. 1, doi. 10.1140/epjb/e2018-90225-3
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Correct dissociation limit for the exchange-correlation energy and potential.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3167, doi. 10.1002/qua.21100
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Orbital interactions and charge redistribution in weak hydrogen bonds: Watson–Crick GC mimic involving C&bond;H proton donor and F proton acceptor groups.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2428, doi. 10.1002/qua.21039
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Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study.
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- Journal of Computational Chemistry, 2013, v. 34, n. 10, p. 870, doi. 10.1002/jcc.23212
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Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2896, doi. 10.1002/jcc.21872
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