Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

(2011) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

(2011) Fabrizio Santoro et al.   Journal of Chemical Theory and Computation

The ORCA program system

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

Combined Experimental and Theoretical Study of the Vibronic Spectra of Perylenecarboximides

(2010) Florian P. Diehl et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

(2009) Fabrizio Santoro et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study

(2009) T Petrenko et al.   NEW JOURNAL OF PHYSICS