From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.
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The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric.Probing micro-solvation in "numbers": the case of neutral dipeptides in water.A unified set of experimental organometallic data used to evaluate modern theoretical methods.Oxygen-centered hexatantalum tetradecaimido cluster complexesDFT-based prediction of reactivity of short-chain alcohol dehydrogenase.Coherent control and time-dependent density functional theory: towards creation of wave packets by ultrashort laser pulses.DFT studies of acrolein molecule adsorption on pristine and Al-doped graphenes.A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)).Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentAqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theoryA Density Functional Theory Evaluation of Hydrophobic Solvation: Ne, Ar and Kr in a 50-Water Cluster. Implications for the Hydrophobic Effect.Anions dramatically enhance proton transfer through aqueous interfaces.Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorA reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.Theoretical Evidence for the Stronger Ability of Thymine to Disperse SWCNT than Cytosine and Adenine: self-stacking of DNA bases vs their cross-stacking with SWCNT.The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methodsInteraction Site Preference between Carbon Nanotube and Nifedipine: A Combined Density Functional Theory and Classical Molecular Dynamics Study.Insight into the interaction between DNA bases and defective graphenes: covalent or non-covalent.Physical and chemical transformations of highly compressed carbon dioxide at bond energies.Unscrambling micro-solvation of -COOH and -NH groups in neat dimethyl sulfoxide: insights from 1H-NMR spectroscopy and computational studies.Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.Quantum chemical protocols for modeling reactions and spectra in astrophysical ice analogs: the challenging case of the C⁺ + H₂O reaction in icy grain mantles.Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies.Reliable structures and energetics for two new delocalized pi...pi prototypes: cyanogen dimer and diacetylene dimer.Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: towards rational design of anti-microbial surfaces.Intramolecular addition of cysteine thiyl radical to phenylalanine and tyrosine in model peptides, Phe (CysS*) and Tyr(CysS*): a computational study.Synthesis and properties of oxygen-centered tetradecaimido hexatantalum clusters.Theoretical study of H(2) splitting and storage by boron-nitrogen-based systems: a bimolecular case and some qualitative aspects.The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking.Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems.A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer.Phthalocyanine-based organometallic nanocages: properties and gas storage.Fullerene C70 characterization by 13C NMR and the importance of the solvent and dynamics in spectral simulations.Water clusters to nanodrops: a tight-binding density functional study.Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.
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From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
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artigo científico
@pt
bilimsel makale
@tr
scientific article published on 23 February 2004
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vedecký článok
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vetenskaplig artikel
@sv
videnskabelig artikel
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vědecký článek
@cs
name
From The Cover: The X3LYP exte ...... and thermochemical properties.
@en
From The Cover: The X3LYP exte ...... and thermochemical properties.
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type
label
From The Cover: The X3LYP exte ...... and thermochemical properties.
@en
From The Cover: The X3LYP exte ...... and thermochemical properties.
@nl
prefLabel
From The Cover: The X3LYP exte ...... and thermochemical properties.
@en
From The Cover: The X3LYP exte ...... and thermochemical properties.
@nl
P2860
P356
P1476
From The Cover: The X3LYP exte ...... and thermochemical properties.
@en
P2093
William A Goddard
P2860
P304
P356
10.1073/PNAS.0308730100
P407
P577
2004-02-23T00:00:00Z