4.2 Article

Assessment of the omega B97 family for excited-state calculations

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Photochromic molecular wires: Insights from theory

Denis Jacquemin et al.

CHEMICAL PHYSICS LETTERS (2010)

Article Chemistry, Physical

Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory

Denis Jacquemin et al.

CHEMICAL PHYSICS LETTERS (2010)

Article Chemistry, Physical

Electric-Field-Assisted Electron Transfer in a Porphine-Quinone Complex: A Theoretical Study

Pekka J. Aittala et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions

Denis Jacquemin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2

Mario R. Silva-Junior et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

Mario R. Silva-Junior et al.

MOLECULAR PHYSICS (2010)

Review Chemistry, Multidisciplinary

Accurate Simulation of Optical Properties in Dyes

Denis Jacquemin et al.

ACCOUNTS OF CHEMICAL RESEARCH (2009)

Article Chemistry, Physical

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

John P. Perdew et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Review Chemistry, Physical

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

Denis Jacquemin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

Lasse Jensen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Spectral Properties of Spirooxazine Photochromes: TD-DFT Insights

Aurelie Perrier et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

Lars Goerigk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Review Chemistry, Multidisciplinary

Density functionals with broad applicability in chemistry

Yan Zhao et al.

ACCOUNTS OF CHEMICAL RESEARCH (2008)

Article Chemistry, Physical

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

Denis Jacquemin et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Physical

Excitation energies in density functional theory: An evaluation and a diagnostic test

Michael J. G. Peach et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Review Chemistry, Physical

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Marko Schreiber et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Review Chemistry, Physical

TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids

Denis Jacquemin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals

Michael J. G. Peach et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

Double-hybrid density functional theory for excited electronic states of molecules

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes

Denis Jacquemin et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

First hyperpolarizability of polymethineimine with long-range corrected functionals

Denis Jacquemin et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

Denis Jacquemin et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

A well-tempered density functional theory of electrons in molecules

Ester Livshits et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Assessment of a long-range corrected hybrid functional

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Multidisciplinary

Thioindigo dyes:: Highly accurate visible spectra with TD-DFT

D Jacquemin et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Physical

Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Influence of Coulomb-attenuation on exchange-correlation functional quality

Michael J. G. Peach et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Influence of the long-range exchange effect on dynamic polarizability

H Sekino et al.

MOLECULAR PHYSICS (2005)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method

Muneaki Kamiya et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Physical

Development of density functionals for thermochemical kinetics

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

A long-range-corrected time-dependent density functional theory

Y Tawada et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

The electronic spectra of symmetric cyanine dyes:: A CASPT2 study

M Schreiber et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Time-dependent density functional theory for molecules in liquid solutions

M Cossi et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)