about
Photocatalytic Water Splitting-The Untamed Dream: A Review of Recent AdvancesEvolution of DFT studies in view of a scientometric perspectiveExperimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion.First-principles surface stress calculations and multiscale deformation analysis of a self-assembled monolayer adsorbed on a micro-cantilever.Transferable pseudoclassical electrons for aufbau of atomic ions.Communication: Random phase approximation renormalized many-body perturbation theory.Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.Molecular dynamics simulation and conformational analysis of some catalytically active peptides.Photoinduced hydrogen-bonding dynamics.Insights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.Perspective: Quantum mechanical methods in biochemistry and biophysics.Toward Accurate Adsorption Energetics on Clay Surfaces.Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation.Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.Ab initio non-adiabatic molecular dynamics.Applications of density functional theory to iron-containing molecules of bioinorganic interest.One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms.van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Perspective: On the active site model in computational catalyst screening.Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.Electronically non-adiabatic influences in surface chemistry and dynamics.Protocol for disentangling the thermally activated contribution to the tunneling-assisted charge transport. Analytical results and experimental relevance.Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials.Perspective: crystal structure prediction at high pressures.Modelling heterogeneous interfaces for solar water splitting.Computer-aided drug design to explore cyclodextrin therapeutics and biomedical applications.From single crystal surfaces to single atoms: investigating active sites in electrocatalysis.Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.Design of exchange-correlation functionals through the correlation factor approach.The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study.Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT.Modeling adsorption and reactions of organic molecules at metal surfaces.Quantum mechanics implementation in drug-design workflows: does it really help?Comparison of density functionals for nitrogen impurities in ZnO.3D thinking: computational aids for the bioanalyst.
P2860
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P2860
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
Perspective on density functional theory.
@en
Perspective on density functional theory.
@nl
type
label
Perspective on density functional theory.
@en
Perspective on density functional theory.
@nl
prefLabel
Perspective on density functional theory.
@en
Perspective on density functional theory.
@nl
P2860
P356
P1476
Perspective on density functional theory.
@en
P2093
Kieron Burke
P2860
P304
P356
10.1063/1.4704546
P407
P577
2012-04-01T00:00:00Z