Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory.
about
Analyzing molecular static linear response properties with perturbed localized orbitals.Chiroptical properties of carbo[6]helicene derivatives bearing extended π-conjugated cyano substituents.Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case.Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms.Resonance vibrational Raman optical activity: a time-dependent density functional theory approach.Size evolution study of "molecular" and "atom-in-cluster" polarizabilities of medium-size gold clusters.Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method.Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach.Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors.The ab initio calculation of molecular electric, magnetic and geometric properties.On the calculation of general response properties in subsystem density functional theory.A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis.Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis.Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory.
P2860
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P2860
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory.
description
2005 nî lūn-bûn
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2005年の論文
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2005年学术文章
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2005年学术文章
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2005年学术文章
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2005年学术文章
@zh-hans
2005年学术文章
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name
Calculation of optical rotatio ...... ent density-functional theory.
@en
Calculation of optical rotatio ...... ent density-functional theory.
@nl
type
label
Calculation of optical rotatio ...... ent density-functional theory.
@en
Calculation of optical rotatio ...... ent density-functional theory.
@nl
prefLabel
Calculation of optical rotatio ...... ent density-functional theory.
@en
Calculation of optical rotatio ...... ent density-functional theory.
@nl
P2860
P356
P1476
Calculation of optical rotatio ...... ent density-functional theory.
@en
P2093
Mykhaylo Krykunov
P2860
P304
P356
10.1063/1.2032428
P407
P577
2005-09-01T00:00:00Z