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Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution.Multifunctional Benzothiadiazole-Based Small Molecules Displaying Solvatochromism and Sensing Properties toward Nitroarenes, Anions, and Cations.Lattice energies of molecular solids from the random phase approximation with singles corrections.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.London dispersion in molecular chemistry--reconsidering steric effects.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.Charged stacks of dithiin, diselenin, thianthrene and selenanthrene radical cations: long range multicenter bonds.Synthesis and DFT calculations of spirooxaphosphirane complexes.Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order.Structure and Electronic Properties of Unnatural Base Pairs: The Role of Dispersion Interactions.A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.The electronic structure of pyracene: a spectroscopic and computational study.Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.On the (N, Z) dependence of the second-order Møller-Plesset correlation energies for closed-shell atomic systems.CPh3 as a functional group in P-heterocyclic chemistry: elimination of HCPh3 in the reaction of P-CPh3 substituted Li/Cl phosphinidenoid complexes with Ph2C=O.Sign inversion of circularly polarized luminescence by geometry manipulation of four naphthalene units introduced into a tartaric acid scaffold.Stimuli-Responsive Frustrated Lewis-Pair-Type Reactivity of a Tungsten Iminoazaphosphiridine Complex.Quadratic integrand double-hybrid made spin-component-scaled.Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsSpeeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 methodThe INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?Double-hybrid density functionalsExplicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods
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P2860
description
im Juni 2012 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2012
@uk
name
Spin-component-scaled electron correlation methods
@en
Spin-component-scaled electron correlation methods
@nl
type
label
Spin-component-scaled electron correlation methods
@en
Spin-component-scaled electron correlation methods
@nl
prefLabel
Spin-component-scaled electron correlation methods
@en
Spin-component-scaled electron correlation methods
@nl
P2093
P2860
P356
P1476
Spin-component-scaled electron correlation methods
@en
P2093
Lars Goerigk
Reinhold F. Fink
Stefan Grimme
P2860
P304
P356
10.1002/WCMS.1110
P577
2012-06-22T00:00:00Z