4.7 Article

Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene

Related references

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

Vibronic Spectra of π-Conjugated Systems with a Multitude of Coupled States: A Protocol Based on Linear Vibronic Coupling Models and Quantum Dynamics Tested on Hexahelicene

Daniel Aranda et al.

Summary: Hexahelicene, as a prototype of an extended pi-conjugated system with axial chirality, challenges computational methods due to its complex spectra. By utilizing time-dependent density functional theory and multiconfigurational time-dependent Hartree methods, the nonadiabatic ABS and ECD vibronic spectra of hexahelicene have been successfully computed. The proposed approach is a general tool for studying the photophysical properties of pi-conjugated systems with a dense manifold of interacting electronic states.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Computer Science, Interdisciplinary Applications

QUANTICS: A general purpose package for QUANTUM molecular dynamics simulations

G. A. Worth

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Chemistry, Physical

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Stefano Battaglia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study

Martha Yaghoubi Jouybari et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Quantum dynamics of the ππ*/nπ* decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase

Martha Yaghoubi Jouybari et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics

Alessandra Picchiotti et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Review Chemistry, Multidisciplinary

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

Francesco Segatta et al.

CHEMICAL REVIEWS (2019)

Article Chemistry, Physical

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Felix Plasser et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Biochemistry & Molecular Biology

Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent

Eric L. Graef et al.

JOURNAL OF MOLECULAR MODELING (2019)

Article Chemistry, Physical

Nonadiabatic Photochemistry Induced by Inaccessible Conical Intersections

Camille A. Farfan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Article Chemistry, Physical

OpenMolcas: From Source Code to Insight

Ignacio Fdez Galvan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer

Matyas Papai et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Review Chemistry, Multidisciplinary

Spin-Vibronic Mechanism for Intersystem Crossing

Thomas J. Penfold et al.

CHEMICAL REVIEWS (2018)

Article Chemistry, Multidisciplinary

Ultraviolet Transient Absorption Spectrometer with Sub-20-fs Time Resolution

Rocio Borrego-Varillas et al.

APPLIED SCIENCES-BASEL (2018)

Article Chemistry, Physical

Ultrafast relaxation from 1La to 1Lb in pyrene: a theoretical study

Matthias K. Roos et al.

CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Ultrafast Intersystem Crossing vs Internal Conversion in alpha-Diimine Transition Metal Complexes: Quantum Evidence

Maria Fumanal et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers

M. Kess et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Second-Order Perturbation Theory for Generalized Active Space Self Consistent-Field Wave Functions

Dongxia Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Review Chemistry, Multidisciplinary

Spin-Vibronic Quantum Dynamics for Ultrafast Excited-State Processes

Julien Eng et al.

ACCOUNTS OF CHEMICAL RESEARCH (2015)

Article Chemistry, Physical

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

Artur Nenov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

Denis Jacquemin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

The role of the low-lying dark n pi(star) states in the photophysics of pyrazine: a quantum dynamics study

Matthieu Sala et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

Artur Nenov et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

Article Chemistry, Physical

Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics

Hiroyuki Tamura et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Physical

Multilayer formulation of the multiconfiguration time-dependent Hartree theory

HB Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Multidisciplinary

Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions

H Nakano et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)