Property-optimized gaussian basis sets for molecular response calculations.
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The nature of inter- and intramolecular interactions in F2OXe(…)HX (X= F, Cl, Br, I) complexesVibrational spectra and structures of bare and Xe-tagged cationic Si(n)O(m)⁺ clusters.Computational Raman spectroscopy of organometallic reaction products in lithium and sodium-based battery systems.Density functional theory and hydrogen bonds: are we there yet?Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states.Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmA computationally efficient double hybrid density functional based on the random phase approximation.Explanation of efficient quenching of molecular ion vibrational motion by ultracold atoms.Long-lived coherence in pentafluorobenzene as a probe of ππ(*) - πσ(*) vibronic coupling.Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source.Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy.SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches.Cadmium(II) inhibition of human uracil-DNA glycosylase by catalytic water supplantation.Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy.Breathing some new life into an old topic: chalcogen-nitrogen π-heterocycles as electron acceptors.Experimental and theoretical perspectives of the Noyori-Ikariya asymmetric transfer hydrogenation of imines.Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes.Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study.Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.A new oxidovanadium(IV) complex of oxodiacetic acid and dppz: spectroscopic and DFT study. Antitumor action on MG-63 human osteosarcoma cell line.Theoretical calculation of polarizability isotope effects.Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.Parametrization of nanoparticles: development of full-particle nanodescriptors.Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells.The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study.Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states.Competition among Li(+), Na(+), K(+), and Rb(+) monovalent ions for DNA in molecular dynamics simulations using the additive CHARMM36 and Drude polarizable force fields.Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic moleculesHeteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups C4H3Y (where Y = O-Po).Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations.Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors.Simple activation by acid of latent Ru-NHC-based metathesis initiators bearing 8-quinolinolate co-ligandsBioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water.
P2860
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P2860
Property-optimized gaussian basis sets for molecular response calculations.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh
2010年學術文章
@zh-hant
name
Property-optimized gaussian basis sets for molecular response calculations.
@en
Property-optimized gaussian basis sets for molecular response calculations.
@nl
type
label
Property-optimized gaussian basis sets for molecular response calculations.
@en
Property-optimized gaussian basis sets for molecular response calculations.
@nl
prefLabel
Property-optimized gaussian basis sets for molecular response calculations.
@en
Property-optimized gaussian basis sets for molecular response calculations.
@nl
P356
P1476
Property-optimized gaussian basis sets for molecular response calculations.
@en
P304
P356
10.1063/1.3484283
P407
P577
2010-10-01T00:00:00Z