metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00029
Abstract: The multistate metadynamics for automatic exploration of conical intersection seams and systematic location of minimum energy crossing points in molecular systems and its implementation into the software package metaFALCON is presented. Based on a locally… read more here.
Keywords: intersection; package; intersection seams; multistate metadynamics ... See more keywords
Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b00917
Abstract: Determining conical intersection geometries is of key importance to understanding the photochemical reactivity of molecules. While many small- to medium-sized molecules can be treated accurately using multireference approaches, larger molecules require a less computationally demanding… read more here.
Keywords: spin flip; flip tddft; conical intersection; xms caspt2 ... See more keywords
Signatures of a Conical Intersection in Adiabatic Dissociation on the Ground Electronic State.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b11489
Abstract: Conical intersections are known to cause nonadiabatic transitions, but their effects on adiabatic dynamics are often ignored. Using the overtone-induced dissociation of the hydroxymethyl radical as an example, we demonstrate that ground-state O-H bond rupture… read more here.
Keywords: state; ground; dissociation; conical intersection ... See more keywords
Observation of the geometric phase effect in the H+HD→H2+D reaction below the conical intersection
Sign Up to like & getrecommendations! Published in 2020 at "Nature Communications"
DOI: 10.1038/s41467-020-17381-4
Abstract: It has long been known that there is a conical intersection (CI) between the ground and first excited electronic state in the H3 system. Its associated geometric phase (GP) effect has been theoretically predicted to… read more here.
Keywords: effect; phase effect; conical intersection; geometric phase ... See more keywords
Non-adiabatic transitions in a tilted conical intersection
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Mathematical Physics"
DOI: 10.1063/1.5029806
Abstract: We consider the following Schrodinger equation: ℏidψ(t,z)dt=t zz −χtψ(t,z), where the parameters z and χ are assumed to be positive real constants. This equation is widely known as the Landau-Zener problem, and it serves as a paradigmatic… read more here.
Keywords: adiabatic transitions; tilted conical; non adiabatic; conical intersection ... See more keywords
Direct Monitoring of Conical Intersection Passage via Electronic Coherences in Twisted X-Ray Diffraction.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.129.103001
Abstract: Quantum coherences in electronic motions play a critical role in determining the pathways and outcomes of virtually all photophysical and photochemical molecular processes. However, the direct observation of electronic coherences in the vicinity of conical… read more here.
Keywords: twisted ray; electronic coherences; ray diffraction; conical intersection ... See more keywords
Intermolecular vibrations mediate ultrafast singlet fission
Sign Up to like & getrecommendations! Published in 2020 at "Science Advances"
DOI: 10.1126/sciadv.abb0052
Abstract: Vibrational quantum dynamics of conical intersection mediating singlet fission provides mechanistic insight on a structural level. Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors that converts one spin-singlet exciton to two triplet… read more here.
Keywords: singlet fission; intermolecular vibrations; vibrations mediate; singlet ... See more keywords