An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.
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Combined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamidesCurie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.Solvatochromic Effects on the Absorption Spectrum of 2-ThiocytosineMn K-edge X-ray absorption studies of oxo- and hydroxo-manganese(IV) complexes: experimental and theoretical insights into pre-edge properties.NMR and DFT investigation of heme ruffling: functional implications for cytochrome cElectronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives.Geometric and electronic structure of a peroxomanganese(III) complex supported by a scorpionate ligand.Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate DerivativesLight-induced charge separation in a P3HT/PC70BM composite as studied by out-of-phase electron spin echo spectroscopy.Function of the diiron cluster of Escherichia coli class Ia ribonucleotide reductase in proton-coupled electron transfer.Anticancer osmium complex inhibitors of the HIF-1α and p300 protein-protein interaction.Probing the Menasemiquinone Binding Mode to Nitrate Reductase A by Selective 2 H and 15 N Labeling, HYSCORE Spectroscopy, and DFT Modeling.Spectroscopic and Computational Investigation of Low-Spin Mn(III) Bis(scorpionate) Complexes.Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs.The first examples of multiply bonded dirhenium(iii,ii) paramagnetic complexes containing nitrobenzoate ligands: spectroscopic, structural, cytotoxicity and computational studies.Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII Complexes.Determination of the Cu(III)-OH Bond Distance by Resonance Raman Spectroscopy Using a Normalized Version of Badger's Rule.Luminescent ruthenium(II) complex bearing bipyridine and N-heterocyclic carbene-based C∧N∧C pincer ligand for live-cell imaging of endocytosis.Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteins.A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase.Overcoming artificial broadening in Gd(3+)-Gd(3+) distance distributions arising from dipolar pseudo-secular terms in DEER experiments.In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes.Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.An Experimental and Theoretical Investigation on Pentacoordinated Cobalt(III) Complexes with an Intermediate S=1 Spin State: How Halide Ligands Affect their Magnetic Anisotropy.Ultrafast primary processes of the stable neutral organic radical, 1,3,5-triphenylverdazyl, in liquid solution.On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory.Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions.Comparative amino acid decomposition analysis of potent type I p38α inhibitors.MAPping the chiral inversion and structural transformation of a metal-tripeptide complex having ni-superoxide dismutase activity.Spin dynamics simulation of electron spin relaxation in Ni²⁺(aq).Luminescent Iridium(III) Complexes Supported by N-Heterocyclic Carbene-based C^C^C-Pincer Ligands and Aromatic Diimines.Spectroscopic and computational characterization of the base-off forms of cob(II)alamin.Efficient global optimization of reactive force-field parameters.Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n.Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study.Assessing weak hydrogen binding on Ca+ centers: an accurate many-body study with large basis sets.Global reaction route mapping of isomerization pathways of exotic C6H molecular species.Preorganized anion traps for exploiting anion-π interactions: an experimental and computational study.Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.
P2860
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P2860
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh-hant
name
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@en
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@nl
type
label
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@en
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@nl
prefLabel
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@en
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@nl
P356
P1476
An improvement of the resoluti ...... rmation of the Coulomb matrix.
@en
P304
P356
10.1002/JCC.10318
P50
P577
2003-11-01T00:00:00Z