Consistent structures and interactions by density functional theory with small atomic orbital basis sets.
about
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesA computationally efficient double hybrid density functional based on the random phase approximation.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Perspective: Quantum mechanical methods in biochemistry and biophysics.Quantum mechanical force fields for condensed phase molecular simulations.Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.Predicting miscibility of binary liquids from small cluster QCE calculations.Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Towards a barrier height benchmark set for biologically relevant systems.Predicting the Ionic Product of WaterFully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.Intramolecular Lewis pairs with two acid sites - reactivity differences between P- and N-based systems.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights.Ruthenium Water Oxidation Catalysts based on Pentapyridyl Ligands.Computational Chemistry: The Fate of Current Methods and Future Challenges.Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets.A general intermolecular force field based on tight-binding quantum chemical calculations.Polymer Segments at the Folding Limit: Raman Scattering for the Diglyme Benchmark.Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework.Silylene-Functionalized N-Heterocyclic Carbene (Si-NHC).Design, Synthesis, EPR-Studies and Conformational Bias of Novel Spin-Labeled DCC-Analogues for the Highly Regioselective Labeling of Aliphatic and Aromatic Carboxylic Acids.Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting.A Frustrated and Confused Lewis Pair.Intermolecular Redox-Neutral Amine C-H Functionalization Induced by the Strong Boron Lewis Acid B(C6 F5 )3 in the Frustrated Lewis Pair Regime.Anharmonic effects in the quantum cluster equilibrium method.Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles.Ge12{Fe(CO)3}8(μ-I)4: a germanium-iron cluster with Ge4, Ge2 and Ge units.Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs.
P2860
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P2860
Consistent structures and interactions by density functional theory with small atomic orbital basis sets.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Consistent structures and inte ...... all atomic orbital basis sets.
@en
type
label
Consistent structures and inte ...... all atomic orbital basis sets.
@en
prefLabel
Consistent structures and inte ...... all atomic orbital basis sets.
@en
P2093
P356
P1476
Consistent structures and inte ...... mall atomic orbital basis sets
@en
P2093
Andreas Hansen
Jan Gerit Brandenburg
Stefan Grimme
P304
P356
10.1063/1.4927476
P407
P577
2015-08-01T00:00:00Z