About: Time-dependent density functional theory for radicals

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scientific article (publication date: March 1999)

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rdf:type	Item
description	artikull shkencor (sq) wetenschappelijk artikel (nl) artículu científicu espublizáu en 1999 (ast) наукова стаття, опублікована в березні 1999 (uk) مقالة علمية (نشرت في مارس 1999) (ar) 1999 թուականի Մարտին հրատարակուած գիտական յօդուած (hyw) 1999 թվականի մարտին հրատարակված գիտական հոդված (hy) scientific article (publication date: March 1999) (en) im März 1999 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q29395795-0FE8BFC5-46B0-4EE8-8940-4F4E8F297E45
publication date	1999-03-01 00:00:00Z (xsd:dateTime)
cites work	wds:Q29395795-147F440E-5620-4C41-B2C9-F66D4B5A4553 wds:Q29395795-15885280-8086-4591-80D5-153C6B34F012 wds:Q29395795-414CFE97-4325-4924-85B8-52D62610BA73 wds:Q29395795-5C862C40-B19A-4A95-9BF2-431A245A3ED6 wds:Q29395795-8D238F62-74B1-4FA4-9895-03F0E542065B wds:Q29395795-A13AC64F-B7F9-4468-BCA5-427175E0F8D1 wds:Q29395795-BDECEEA7-BC44-4259-931E-AFCFCE5D8D29 wds:Q29395795-CCC06D74-D0F5-4DA0-9D93-F6DC4FD902D3 wds:Q29395795-D0BD74A6-3D40-418D-9409-A88E80C24D99
cites work	Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Density-functional thermochemistry. III. The role of exact exchange Density-functional exchange-energy approximation with correct asymptotic behavior Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Density-Functional Theory for Time-Dependent Systems Toward a systematic molecular orbital theory for excited states Excitation Energies from Time-Dependent Density-Functional Theory Exchange-correlation potential with correct asymptotic behavior Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
author name string	wds:Q29395795-CE865238-1560-4424-A5DE-A98F10CD63E8
author name string	So Hirata
rdfs:label	Time-dependent density functional theory for radicals (en) Time-dependent density functional theory for radicals (ast)
skos:prefLabel	Time-dependent density functional theory for radicals (en) Time-dependent density functional theory for radicals (ast)
name	Time-dependent density functional theory for radicals (en) Time-dependent density functional theory for radicals (ast)
author	wds:Q29395795-211C7008-D756-473B-8B87-5AA2F586D85C
author	Martin Head-Gordon
title	wds:Q29395795-1F038B7D-171F-4B65-AA36-F9D25F9728D0
title	Time-dependent density functional theory for radicals (en)
page(s)	wds:Q29395795-D109DE0B-4965-4A75-B680-5AF1C4233440
page(s)	375-382
instance of	wds:Q29395795-A49D605D-0977-44BB-BBB1-453E04A02A4E
instance of	scholarly article
main subject	wds:Q29395795-C0A91C01-544F-4489-9732-0DC0C57365E0 wds:Q29395795-F4527A93-60C3-40CB-9CCD-7ADC172FD593
main subject	density functional theory time-dependent density functional theory
published in	wds:Q29395795-5D371DEF-A39A-4D8A-A6DC-AE9AB2EDBC62
published in	Chemical Physics Letters
issue	wds:Q29395795-69140B9E-7847-46EC-99A0-C160F7AF3FA8
volume	wds:Q29395795-425440EC-0A09-441C-9DAD-14F6111BFE38
issue	5-6
volume	302
DOI	wds:Q29395795-353B404F-7FCE-4D45-B8EA-9B84AEFADD00
DOI	http://dx.doi.org/10.1016/S0009-2614(99)00137-2
DOI	10.1016/S0009-2614(99)00137-2
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q29395795
is cites work of	Q-Chem 2.0: a high-performanceab initio electronic structure program package Linear-response time-dependent density-functional theory with pairing fields Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies Propagator corrections to adiabatic time-dependent density-functional theory linear response theory Double excitations within time-dependent density functional theory linear response. Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties. Real-time linear response for time-dependent density-functional theory. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach Density functional calculations of the vibronic structure of electronic absorption spectra Orbital- and state-dependent functionals in density-functional theory. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory. Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions. 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 Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory. Time-dependent four-component relativistic density functional theory for excitation energies. Average excitation energies from time-dependent density functional response theory. Reactions of sulphate radicals with substituted pyridines: a structure-reactivity correlation analysis. Synthetic, spectroscopic, and DFT studies of iron complexes with iminobenzo(semi)quinone ligands: implications for o-aminophenol dioxygenases Excitations in time-dependent density-functional theory. The role of exchange and correlation in time-dependent density-functional theory for photoionization Design rules for minimizing voltage losses in high-efficiency organic solar cells Atomic multiplet energies from density functional calculations Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene Spectroscopic and computational studies of reversible O2 binding by a cobalt complex of relevance to cysteine dioxygenase A global investigation of excited state surfaces within time-dependent density-functional response theory Geometric and electronic structure of a peroxomanganese(III) complex supported by a scorpionate ligand Third- and fourth-order perturbation corrections to excitation energies from configuration interaction singles. A novel di-compartmental bis-(2-hydroxyisophtalamide) macrocyclic ligand and its mononuclear Cu(II) and Ni(II) complexes. Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule Time-dependent density functional theory employing optimized effective potentials Nickel(ii) radical complexes of thiosemicarbazone ligands appended by salicylidene, aminophenol and aminothiophenol moieties. Photodissociation spectroscopy of Ag[sub 4][sup +](N[sub 2])[sub m], m=0–4 A time-dependent semiempirical approach to determining excited states Electron transfer beyond the static picture: a TDDFT∕TD-ZINDO study of a pentacene dimer The adiabatic strictly-correlated-electrons functional: kernel and exact properties. Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation.

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