Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions.
Sign Up to like & getrecommendations! Published in 2019 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.8b00571
Abstract: It is now well established that conical intersections play an essential role in nonadiabatic radiationless decay where their double-cone topography causes them to act as efficient funnels channeling wave packets from the upper to the… read more here.
Keywords: state; phase; energy; conical intersections ... See more keywords
Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.1c00074
Abstract: Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore, many theoretical developments have been made to properly describe them. Conical intersections are central in nonadiabatic processes, as they promote efficient and ultrafast nonadiabatic transitions… read more here.
Keywords: structure methods; electronic structure; conical intersections; description ... See more keywords
Similarity Constrained CC2: Toward Efficient Coupled Cluster Nonadiabatic Dynamics among Excited States
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00997
Abstract: Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same symmetry excited states. On the other hand,… read more here.
Keywords: coupled cluster; cluster nonadiabatic; similarity constrained; conical intersections ... See more keywords
Single-State Single-Reference and Multistate Multireference Zeroth-Order Hamiltonians in MS-CASPT2 and Conical Intersections.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00067
Abstract: Multistate complete active space second-order perturbation theory (MS-CASPT2) is one of the most successful quantum chemical methods for both static and dynamical correlations in photochemistry. In the literature, there are two definitions of the zeroth-order… read more here.
Keywords: state; order; conical intersections; caspt2 ... See more keywords
Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersections
Sign Up to like & getrecommendations! Published in 2025 at "Nature Communications"
DOI: 10.1038/s41467-025-61975-9
Abstract: Conical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapid timescales and subtle structural changes involved. We overcome this by combining the… read more here.
Keywords: resolution; conical intersections; super resolution; electron diffraction ... See more keywords
Geometric phase of light-induced conical intersections: adiabatic time-dependent approach
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1431410
Abstract: ABSTRACT Conical intersections are degeneracies between electronic states and are very common in nature. It has been found that they can also be created both by standing or by running laser waves. The latter are… read more here.
Keywords: light induced; phase light; conical intersections; induced conical ... See more keywords
Conical Intersections at the Nanoscale: Molecular Ideas for Materials.
Sign Up to like & getrecommendations! Published in 2019 at "Annual review of physical chemistry"
DOI: 10.1146/annurev-physchem-042018-052425
Abstract: The ability to predict and describe nonradiative processes in molecules via the identification and characterization of conical intersections is one of the greatest recent successes of theoretical chemistry. Only recently, however, has this concept been… read more here.
Keywords: molecular ideas; nanoscale molecular; intersections nanoscale; chemistry ... See more keywords
Comparative Study of the Gas-phase Cyclodimer Formations of Uracil and 6-azauracil in Excited State and through Conical Intersections S0/S1.
Sign Up to like & getrecommendations! Published in 2018 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2017.4040
Abstract: The photocyclodimerization mechanisms of two oxo tautomers of uracil and 6-azauracil were studied at the CC2 level of theory and cc-pVDZ basis functions. Uracil was explored in three orientations of the monomers - cis-anti, trans-syn… read more here.
Keywords: comparative study; uracil azauracil; conical intersections; study gas ... See more keywords
Intermolecular-Type Conical Intersections in Benzene Dimer
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24032906
Abstract: The equilibrium and conical intersection geometries of the benzene dimer were computed in the framework of the conventional, linear-response time-dependent and spin-flipped time-dependent density functional theories (known as DFT, TDDFT and SF-TDDFT) as well as… read more here.
Keywords: benzene dimer; intermolecular type; intersections benzene; type conical ... See more keywords