Time-dependent density functional theory: past, present, and future.
about
C5'- and C3'-sugar radicals produced via photo-excitation of one-electron oxidized adenine in 2'-deoxyadenosine and its derivativesTime-dependent density-matrix-functional theoryComputational molecular nanoscience study of the properties of copper complexes for dye-sensitized solar cellsToward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).Representing the thermal state in time-dependent density functional theory.Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.Coherent control and time-dependent density functional theory: towards creation of wave packets by ultrashort laser pulses.An effective method for state population within time-dependent density functional theory.Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.Experimental and theoretical study of o-substituent effect on the fluorescence of 8-hydroxyquinolineSublinear scaling for time-dependent stochastic density functional theory.Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil.Probing the role of excited states in ionization of acetylene.Remarks on time-dependent [current]-density functional theory for open quantum systems.The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes.Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods.Density functional theory (DFT) study of triphenylamine-based dyes for their use as sensitizers in molecular photovoltaics.Development of bright fluorescent quadracyclic adenine analogues: TDDFT-calculation supported rational design.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Active quantum plasmonics.Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules.Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.Excited-state free energy surfaces in solution: time-dependent density functional theory∕reference interaction site model self-consistent field method.Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics.Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.Quantum Drude friction for time-dependent density functional theory.Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)-triphenylphosphane complex based on trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline.Non-orthogonal configuration interaction for the calculation of multielectron excited states.Elucidating Direct Photolysis Mechanisms of Different Dissociation Species of Norfloxacin in Water and Mg2+ Effects by Quantum Chemical Calculations.Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.Perspective on density functional theory.Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms.Pure and Zn-doped Pt clusters go flat and upright on MgO(100).Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules.Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory.Conceptual density functional theory for electron transfer and transport in mesoscopic systems.
P2860
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P2860
Time-dependent density functional theory: past, present, and future.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh
2005年學術文章
@zh-hant
name
Time-dependent density functional theory: past, present, and future.
@en
type
label
Time-dependent density functional theory: past, present, and future.
@en
prefLabel
Time-dependent density functional theory: past, present, and future.
@en
P2860
P356
P1476
Time-dependent density functional theory: past, present, and future
@en
P2093
Jan Werschnik
Kieron Burke
P2860
P356
10.1063/1.1904586
P407
P577
2005-08-01T00:00:00Z
P5875
P698
P818
cond-mat/0410362