Perspective: Fifty years of density-functional theory in chemical physics.
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QM/MM molecular dynamics studies of metal binding proteinsSpectral and electronic properties of nitrosylcobalamin.Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels.Photoinduced hydrogen-bonding dynamics.Exchange functionals based on finite uniform electron gases.DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Flexible 2D Crystals of Polycyclic Aromatics Stabilized by Static Distortion WavesPerspective: Quantum mechanical methods in biochemistry and biophysics.Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.London dispersion in molecular chemistry--reconsidering steric effects.Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Dissection of H-bonding interactions in a glycolic acid-water dimer.Electronically non-adiabatic influences in surface chemistry and dynamics.Understanding MAOS through computational chemistry.Ionization potential optimized double-hybrid density functional approximations.Locality of correlation in density functional theory.Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.Design of exchange-correlation functionals through the correlation factor approach.Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy.Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT.Density Functional Theory Study of Atomic Layer Deposition of Zinc Oxide on Graphene.How close are the Slater and Becke-Roussel potentials in solids?Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.A new exchange-correlation functional free of delocalization and static correlation errors.Second derivatives for approximate spin projection methods.Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules.Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals.Communication: Testing and using the Lewin-Lieb bounds in density functional theory.Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes.ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.Steric charge.The nature of three-body interactions in DFT: Exchange and polarization effects.Shortfall of B3LYP in Reproducing NMR JCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.On the inclusion of post-MP2 contributions to double-hybrid density functionals.
P2860
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P2860
Perspective: Fifty years of density-functional theory in chemical physics.
description
2014 nî lūn-bûn
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2014 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
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name
Perspective: Fifty years of density-functional theory in chemical physics.
@ast
Perspective: Fifty years of density-functional theory in chemical physics.
@en
Perspective: Fifty years of density-functional theory in chemical physics.
@nl
type
label
Perspective: Fifty years of density-functional theory in chemical physics.
@ast
Perspective: Fifty years of density-functional theory in chemical physics.
@en
Perspective: Fifty years of density-functional theory in chemical physics.
@nl
prefLabel
Perspective: Fifty years of density-functional theory in chemical physics.
@ast
Perspective: Fifty years of density-functional theory in chemical physics.
@en
Perspective: Fifty years of density-functional theory in chemical physics.
@nl
P356
P1476
Perspective: Fifty years of density-functional theory in chemical physics.
@en
P2093
Axel D Becke
P304
P356
10.1063/1.4869598
P407
P577
2014-05-01T00:00:00Z