RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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Crystal structure determination of the nonclassical 2-norbornyl cationThe lipopolysaccharide from Capnocytophaga canimorsus reveals an unexpected role of the core-oligosaccharide in MD-2 bindingRapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement.Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixturesMicrosolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation.Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field.Infrared multiphoton electron detachment spectroscopy of C76(2-).The chemical shift of deprotonated water dimer: ab initio path integral simulation.Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.Auxiliary basis expansions for large-scale electronic structure calculations.Structure and dynamics of binary and ternary lanthanide(III) and actinide(III) tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA)-tributylphosphate (TBP) complexes. Part 3, the structure, thermodynamics and reaction mechanisms of 8- and 9-cooPhoton induced isomerization in the first excited state of the 7-azaindole-(H2O)3 cluster.Thermodynamic stability of ligand-protected metal nanoclusters.Aerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2.Basis set convergence of molecular correlation energy differences within the random phase approximation.Infrared driven CO oxidation reactions on isolated platinum cluster oxides, Pt(n)O(m)+.Fast excited state dynamics in the isolated 7-azaindole-phenol H-bonded complex.Molecular-level understanding of ground- and excited-state O-H...O hydrogen bonding involving the tyrosine side chain: a combined high-resolution laser spectroscopy and quantum chemistry study.Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems.Structure and energetics of the anisole-Ar(n) (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations.A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission.Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexesFast, accurate evaluation of exact exchange: The occ-RI-K algorithmMolecular energies from an incremental fragmentation method.Origin-independent two-photon circular dichroism calculations in coupled cluster theory.Dynamic ruffling distortion of the heme substrate in non-canonical heme oxygenase enzymes.Long-lived coherence in pentafluorobenzene as a probe of ππ(*) - πσ(*) vibronic coupling.On the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method.Hydrogen bonds vs. π-stacking interactions in the p-aminophenolp-cresol dimer: an experimental and theoretical study.Cation-π interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexesChemistry in nanoconfined water.Pharmacology and Structural Analysis of Ligand Binding to the Orthosteric Site of Glutamate-Like GluD2 ReceptorsElectric Field Oriented Nanostructured Organic Thin Films with Polarized LuminescenceQuantum chemical approach to estimating the thermodynamics of metabolic reactionsMulti-scale theoretical investigation of hydrogen storage in covalent organic frameworks.Recent advances in computational actinoid chemistry.
P2860
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P2860
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
description
im September 1998 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у вересні 1998
@uk
name
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@en
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@nl
type
label
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@en
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@nl
prefLabel
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@en
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@nl
P1476
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
@en
P2093
Marco Häser
Reinhart Ahlrichs
P304
P356
10.1016/S0009-2614(98)00862-8
P577
1998-09-01T00:00:00Z