Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Calculation of nuclear spin-spin coupling constants using frozen density embedding.Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.The role of the reference state in long-range random phase approximation correlation.Stability and dynamics of cyclic diguanylic acid in solution.Revealing noncovalent interactionsAn improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.Hydrogen bonding in the active site of ketosteroid isomerase: electronic inductive effects and hydrogen bond couplingInsights into a highly conserved network of hydrogen bonds in the agonist binding site of nicotinic acetylcholine receptors: a structural and theoretical study.Density functional theory is straying from the path toward the exact functional.A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.Benchmark tests and spin adaptation for the particle-particle random phase approximation.Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities.Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.Charge localization in a diamine cation provides a test of energy functionals and self-interaction correctionBOROX catalysis: self-assembled amino-BOROX and imino-BOROX chiral Brønsted acids in a five component catalyst assembly/catalytic asymmetric aziridination.The accuracy of quantum chemical methods for large noncovalent complexes.Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylaseOne-dimensional nanowires of pseudoboehmite (aluminum oxyhydroxide γ-AlOOH)Binding of nucleobases with graphene and carbon nanotube: a review of computational studies.Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene.Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.Theoretical prediction of hydrogen-bond basicity pKBHX using quantum chemical topology descriptorsS66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.Adsorption studies of divalent, dinuclear coordination complexes as molecular spacers on SWCNTs.Structural diversity of halocarbonyl molybdenum and tungsten PNP pincer complexes through ligand modifications.Stacking of metal chelates with benzene: can dispersion-corrected DFT be used to calculate organic-inorganic stacking?Subsystem-DFT potential-energy curves for weakly interacting systems.On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of studyDFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations.Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe.Quantifying water-mediated protein-ligand interactions in a glutamate receptor: a DFT study.Localized orbital corrections for the calculation of barrier heights in density functional theory.Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids.Sodium complexes containing 2-iminopyrrolyl ligands: the influence of steric hindrance in the formation of coordination polymers.Structure and properties of the Zn(+)-D(2) complex.
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
description
im Mai 2005 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 2005
@uk
name
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@en
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@nl
type
label
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@en
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@nl
prefLabel
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@en
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@nl
P356
P1476
Benchmark Databases for Nonbon ...... Test Density Functional Theory
@en
P2093
P304
P356
10.1021/CT049851D
P577
2005-05-01T00:00:00Z