Related references
Note: Only part of the references are listed.The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulations
Katerina Fatkova et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2023)
Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds?
Wissam Helal et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study
Qabas Alkhatib et al.
RSC ADVANCES (2022)
Thermal Fluctuations in Conjugation and their Effect on Calculated Excitation Energies: A Case Study on the Astaxanthin Carotenoid
Jun Wang et al.
CHEMPHOTOCHEM (2022)
Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines
Wissam Helal
JOURNAL OF PHYSICAL CHEMISTRY A (2022)
Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double-hybrid TD-DFT: The role of the methyl substituents
Wissam Helal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2022)
Assessment of time-dependent density functionals for the electronic excitation energies of organic dyes used in DSSCs
Qabas Alkhatib et al.
NEW JOURNAL OF CHEMISTRY (2022)
Extendedtight-bindingquantum chemistry methods
Christoph Bannwarth et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States
David Mester et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies
Marcos Casanova-Paez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States
David Mester et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems
Lars Goerigk et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2021)
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
Alistar Ottochian et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
The Quest for Highly Accurate Excitation Energies: A Computational Perspective
Pierre-Francois Loos et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Christoph Bannwarth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments
David Mester et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies
Marcos Casanova-Paez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT
Giacomo Prampolini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Evaluating 0-0 Energies with Theoretical Tools: A Short Review
Pierre-Francois Loos et al.
CHEMPHOTOCHEM (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Multireference Approaches for Excited States of Molecules
Hans Lischka et al.
CHEMICAL REVIEWS (2018)
Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases
Eric Bremond et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling
Tobias Schwabe et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Going beyond the vertical approximation with time-dependent density functional theory
Fabrizio Santoro et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)
Modeling Absorption and Fluorescence Solvatochromism with QM/Classical Approaches
Benedetta Mennucci
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Dye chemistry with time-dependent density functional theory
Adele D. Laurent et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
A combined MD/QM and experimental exploration of conformational richness in branched oligothiophenes
Jonas Sjoqvist et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Excited State Structural Changes of 10-Cyano-9-tert-butyl-anthracene (CTBA) in Polymer Matrices
Yaser A. Yousef et al.
JOURNAL OF FLUORESCENCE (2013)
Revisiting the optical signatures of BODIPY with ab initio tools
Siwar Chibani et al.
CHEMICAL SCIENCE (2013)
TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
An overlap fitted chain of spheres exchange method
Robert Izsak et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods
Robert Send et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics-response theory study based on the CHARMM force field and density functional theory
Jonas Sjoqvist et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Practical computation of electronic excitation in solution: vertical excitation model
Aleksandr V. Marenich et al.
CHEMICAL SCIENCE (2011)
Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases
Robert Send et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Ab-initio Multireference Study of an Organic Mixed-Valence Spir Molecular System
Wissam Helal et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Application of a charge-averaged second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound
Mariachiara Pastore et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Electronic Bistability in Linear Beryllium Chains
Wissam Helal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?
Mariachiara Pastore et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
Roberto Improta et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
Arnim Hellweg et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
How much double excitation character do the lowest excited states of linear polyenes have?
Jan Hendrik Starcke et al.
CHEMICAL PHYSICS (2006)
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
M Caricato et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene.: The character of the 11Bu (V) state revisited
M Dallos et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)