A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

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

(2013) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

(2013) Michael Roemelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The implementation of a self-consistent constricted variational density functional theory for the description of excited states

(2012) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the performance of time-dependent density functional methods

(2012) Sarom S. Leang et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Theoretical Description of the 1La and 1Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation

(2012) Mykhaylo Krykunov et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

(2011) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Circular dichroism: electronic

(2011) Ingolf Warnke et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A time-dependent semiempirical approach to determining excited states

(2010) Lizette A. Bartell et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Synchrotron radiation circular dichroism (SRCD) spectroscopy: An emerging method in structural biology for examining protein conformations and protein interactions

(2010) B.A. Wallace et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT

Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules

(2010) Danylo Kats et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors

(2009) Dulal C. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation

(2009) Ajitha Devarajan et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis and Helicate Formation of a New Family of BINOL-Based Bis(bipyridine) Ligands

(2009) Jens Bunzen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory

(2009) Bryan M. Wong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The spin-flip extended single excitation configuration interaction method

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS