Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling
Sign Up to like & getrecommendations! Published in 2022 at "ChemistryOpen"
DOI: 10.1002/open.202200020
Abstract: Abstract The calculation of magnetic transition dipole moments and rotatory strengths was implemented at the zeroth‐order regular approximation (ZORA) two‐component relativistic time‐dependent density functional theory (TDDFT) level. The circular dichroism of the spin‐forbidden ligand‐field transitions… read more here.
Keywords: functional theory; time dependent; spin forbidden; spin ... See more keywords
Benchmarking study on time-dependent density functional theory calculations of electronic circular dichroism for gas-phase molecules
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.01.003
Abstract: Abstract Time-dependent density functional (TDDFT) theory has become a popular method to calculate electronic excited states. The electronic circular dichroism (ECD) spectra of chiral molecules can be computed by TDDFT to resolve their absolute configurations.… read more here.
Keywords: density functional; circular dichroism; time dependent; dependent density ... See more keywords
Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2018.12.015
Abstract: Abstract The nature and energies of the low-lying electronic excited states of vanadium and chromium cycloheptatrienyl cyclopentadienyl complexes are determined on the basis of time-dependent density functional theory (TD DFT) calculations compared with the experimental… read more here.
Keywords: excited states; density functional; electronic excited; dependent density ... See more keywords
Interaction of a 1,3-Dicarbonyl Toxin with Ru(II)-Biimidazole Complexes for Luminescence Sensing: A Spectroscopic and Photochemical Experimental Study Rationalized by Time-Dependent Density Functional Theory Calculations.
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c02887
Abstract: A family of ruthenium(II) complexes containing one 2,2'-biimidazole (bim) ligand and two polypyridyl (NN) ligands has been prepared and their photophysical and photochemical features have been tested in the presence of tenuazonic acid (TeA), a… read more here.
Keywords: rationalized time; density functional; functional theory; dependent density ... See more keywords
Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01048
Abstract: In this work, we simulate the electron dynamics in molecular systems with the time-dependent density matrix renormalization group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design a computational framework… read more here.
Keywords: electron dynamics; matrix; time; time dependent ... See more keywords
Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by the Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00651
Abstract: Organic/polymeric materials are of emerging importance for thermoelectric conversion. The soft nature of these materials implies strong electron-phonon coupling, often leading to carrier localization. This poses great challenges for the conventional Boltzmann transport description based… read more here.
Keywords: renormalization group; time; density matrix; time dependent ... See more keywords
Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00817
Abstract: Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical structure of materials.… read more here.
Keywords: functional theory; core; time dependent; spectroscopy ... See more keywords
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01003
Abstract: Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density functional theory (TDDFT), employing the… read more here.
Keywords: time dependent; dependent density; nuclear gradient; functional theory ... See more keywords
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid Time-Dependent Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01025
Abstract: We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW) basis, while unoccupied… read more here.
Keywords: time dependent; dependent density; basis; functional theory ... See more keywords
Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00628
Abstract: We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a matrix product state/operator… read more here.
Keywords: matrix renormalization; time dependent; dependent density; density matrix ... See more keywords
Dynamics-dependent density distribution in active suspensions
Sign Up to like & getrecommendations! Published in 2019 at "Nature Communications"
DOI: 10.1038/s41467-019-10283-0
Abstract: Self-propelled colloids constitute an important class of intrinsically non-equilibrium matter. Typically, such a particle moves ballistically at short times, but eventually changes its orientation, and displays random-walk behaviour in the long-time limit. Theory predicts that… read more here.
Keywords: dynamics dependent; speed; active suspensions; density distribution ... See more keywords