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TurbomoleInvestigating inclusion complexes using quantum chemical methods.Deuterium-labelled N-acyl-L-homoserine lactones (AHLs)--inter-kingdom signalling molecules--synthesis, structural studies, and interactions with model lipid membranes.Computing molecular correlation energies with guaranteed precision.Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions.Communication: explicitly-correlated second-order correction to the correlation energy in the random-phase approximation.Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations.Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations.Communication: Quasi-robust local density fitting.Explicitly correlated coupled-cluster theory with Brueckner orbitals.High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane.Explicitly correlated ring-coupled-cluster-doubles theory.New accurate benchmark energies for large water clusters: DFT is better than expected.An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea.Regularizing the molecular potential in electronic structure calculations. II. Many-body methods.Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.Intramolecular competition between n-pair and π-pair hydrogen bonding: Microwave spectrum and internal dynamics of the pyridine-acetylene hydrogen-bonded complex.Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculationsThe MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical dataApproaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory
P2860
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P2860
description
2011 nî lūn-bûn
@nan
2011 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
The MP2-F12 method in the TURBOMOLE program package
@ast
The MP2-F12 method in the TURBOMOLE program package
@en
type
label
The MP2-F12 method in the TURBOMOLE program package
@ast
The MP2-F12 method in the TURBOMOLE program package
@en
prefLabel
The MP2-F12 method in the TURBOMOLE program package
@ast
The MP2-F12 method in the TURBOMOLE program package
@en
P2093
P2860
P50
P356
P1476
The MP2-F12 method in the Turbomole program package
@en
P2093
Andreas Glöss
Florian A Bischoff
Rafał A Bachorz
Sebastian Höfener
P2860
P304
P356
10.1002/JCC.21825
P577
2011-05-17T00:00:00Z