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Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-05, Vol.104 (20), p.4755-4763

2000

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Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

The Journal of chemical physics, 2002-04, Vol.116 (16), p.6930-6940

2002

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Electronic Structure, Chemical Bond, and Optical Spectra of Metal Bis(porphyrin) Complexes: A DFT/TDDFT Study of the Bis(porphyrin)M(IV) (M = Zr, Ce, Th) Series

Journal of the American Chemical Society, 2002-10, Vol.124 (41), p.12319-12334

2002

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Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

The Journal of chemical physics, 2002-07, Vol.117 (2), p.581-592

2002

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Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

The Journal of chemical physics, 1998-12, Vol.109 (23), p.10489-10498

1998

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Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation

The Journal of chemical physics, 2004-06, Vol.120 (23), p.10942-10954

2004

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On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies

The Journal of chemical physics, 2002-06, Vol.116 (22), p.9591-9601

2002

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Response Properties of Furan Homologues by Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-10, Vol.106 (43), p.10380-10390

2002

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Time-dependent density functional theory simulation of hyper-Raman spectra

International journal of quantum chemistry, 2006, Vol.106 (3), p.599-608

2006

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The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

The Journal of chemical physics, 2005-05, Vol.122 (20), p.204103-204103

2005

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Even-tempered slater-type orbitals revisited: From hydrogen to krypton

Journal of computational chemistry, 2004-06, Vol.25 (8), p.1030-1036

2004

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The Distributed ASCI Supercomputer project

Operating systems review, 2000-10, Vol.34 (4), p.76-96

2000

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Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109 , 10489 (1998)]

The Journal of chemical physics, 1999-06, Vol.110 (23), p.11664-11664

1999

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Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Electronic Structure, Chemical Bond, and Optical Spectra of Metal Bis(porphyrin) Complexes: A DFT/TDDFT Study of the Bis(porphyrin)M(IV) (M = Zr, Ce, Th) Series

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation

On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies

Response Properties of Furan Homologues by Time-Dependent Density Functional Theory

Time-dependent density functional theory simulation of hyper-Raman spectra

The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

Even-tempered slater-type orbitals revisited: From hydrogen to krypton

The Distributed ASCI Supercomputer project

Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109 , 10489 (1998)]

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