Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

(2018) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Quadratic Response Properties from TDDFT: Trials and Tribulations

(2017) Shane M. Parker et al.   Journal of Chemical Theory and Computation

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation

(2017) Jakob Seibert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

(2017) David N. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unphysical divergences in response theory

(2016) Shane M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

(2016) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Stability of Organic Solar Cells: The Influence of Nanostructured Carbon Materials

(2016) Isabel Fraga Domínguez et al.   Advanced Energy Materials

Graphene and Carbon Quantum Dot-Based Materials in Photovoltaic Devices: From Synthesis to Applications

(2016) Sofia Paulo et al.   Nanomaterials

β-Carotene Revisited by Transient Absorption and Stimulated Raman Spectroscopy

(2015) Martin Quick et al.   CHEMPHYSCHEM

The photoluminescence mechanism in carbon dots (graphene quantum dots, carbon nanodots, and polymer dots): current state and future perspective

(2015) Shoujun Zhu et al.   Nano Research

Interplay Between Side Chain Pattern, Polymer Aggregation, and Charge Carrier Dynamics in PBDTTPD:PCBM Bulk-Heterojunction Solar Cells

(2015) Clare Dyer-Smith et al.   Advanced Energy Materials

The effect of oxygen induced degradation on charge carrier dynamics in P3HT:PCBM and Si-PCPDTBT:PCBM thin films and solar cells

(2015) Safakath Karuthedath et al.   Journal of Materials Chemistry A

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

(2014) Federico Zahariev et al.   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

(2014) Christoph Bannwarth et al.   Computational and Theoretical Chemistry

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

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Pump-Probe Spectroscopy in Organic Semiconductors: Monitoring Fundamental Processes of Relevance in Optoelectronics

(2011) Juan Cabanillas-Gonzalez et al.   ADVANCED MATERIALS

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Localization in some discontinuously and randomly driven quantum systems

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

Synthesis and characterization of the multi-photon absorption and excited-state properties of a neat liquid 4-propyl 4′-butyl diphenyl acetylene

(2009) Iam Choon Khoo et al.   JOURNAL OF MATERIALS CHEMISTRY

Ultrafast transient absorption spectroscopy: principles and application to photosynthetic systems

(2009) Rudi Berera et al.   PHOTOSYNTHESIS RESEARCH

A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets

(2008) Andreas J. Thorvaldsen et al.   JOURNAL OF CHEMICAL PHYSICS