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1998 1
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2010 7
2011 17
2012 12
2013 10
2014 15
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2016 16
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243 results

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Page 1
Dynamics at Conical Intersections.
Schuurman MS, Stolow A. Schuurman MS, et al. Annu Rev Phys Chem. 2018 Apr 20;69:427-450. doi: 10.1146/annurev-physchem-052516-050721. Epub 2018 Feb 28. Annu Rev Phys Chem. 2018. PMID: 29490199
Once considered a theoretical curiosity, conical intersections (CIs) are now generally accepted as being the dominant source of coupled charge and vibrational energy flow in molecular excited states. ...The latter, which we call a potential effect, modifies the e …
Once considered a theoretical curiosity, conical intersections (CIs) are now generally accepted as being the dominant source o …
On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2).
Taylor JT, Tozer DJ, Curchod BFE. Taylor JT, et al. J Chem Phys. 2023 Dec 7;159(21):214115. doi: 10.1063/5.0176140. J Chem Phys. 2023. PMID: 38059547
Accurate calculation of potential energy surfaces within the vicinity of conical intersections, however, still poses a serious challenge to many popular electronic structure methods. ...We also take the opportunity to revisit the performance of these m …
Accurate calculation of potential energy surfaces within the vicinity of conical intersections, however, still poses a serious …
Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study.
Wu EC , Ge Q , Arsenault EA , Lewis NHC , Gruenke NL , Head-Gordon MJ , Fleming GR . Wu EC , et al. Phys Chem Chem Phys. 2019 Jul 3;21(26):14153-14163. doi: 10.1039/c8cp05264f. Phys Chem Chem Phys. 2019. PMID: 30311930
The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-dimensional electronic-vibrational (2DEV) spectroscopy. After excitation of the dyes at their respective absorption maxima, the ensuing …
The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-di …
Elucidation of vibronic structure and dynamics of first eight excited electronic states of pentafluorobenzene.
Kanakati AK, Rani VJ, Sarkar R, Mahapatra S. Kanakati AK, et al. J Chem Phys. 2022 Nov 28;157(20):204304. doi: 10.1063/5.0115561. J Chem Phys. 2022. PMID: 36456235
The Hamiltonian parameters are estimated with the aid of extensive ab initio quantum chemistry calculations. The topography of the first eight electronic excited states of PFBz is examined at length, and multiple multi-state conical intersections are establis …
The Hamiltonian parameters are estimated with the aid of extensive ab initio quantum chemistry calculations. The topography of the first eig …
Excited-state photochemistry dynamics of 2-(1-naphthyl) phenol: electronic structure calculations and non-adiabatic dynamics simulations.
Wu J, Chen X, Xia SH, Cui G, Zhang Y. Wu J, et al. Phys Chem Chem Phys. 2022 Sep 14;24(35):21358-21366. doi: 10.1039/d2cp03283j. Phys Chem Chem Phys. 2022. PMID: 36043575
The excited-state proton transfer processes and the formation mechanism of quinone methide of (1-naphthyl)phenol were investigated by combining static electronic structure calculations and non-adiabatic dynamics simulations in vacuum. ...In the other pathway, …
The excited-state proton transfer processes and the formation mechanism of quinone methide of (1-naphthyl)phenol were investigated by combin …
Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations.
Wu J, Chen X, Peng LY, Cui G, Xia SH. Wu J, et al. J Phys Chem A. 2022 Jun 30;126(25):4002-4012. doi: 10.1021/acs.jpca.2c02080. Epub 2022 Jun 22. J Phys Chem A. 2022. PMID: 35730538
In this work, we have comprehensively investigated the photodynamics of bis-HPTA by executing combined electronic structure calculations and nonadiabatic surface-hopping dynamics simulations. Based on the computed electronic structure and dyn …
In this work, we have comprehensively investigated the photodynamics of bis-HPTA by executing combined electronic structure ca …
Modeling Excited States of Molecular Organic Aggregates for Optoelectronics.
Hernández FJ, Crespo-Otero R. Hernández FJ, et al. Annu Rev Phys Chem. 2023 Apr 24;74:547-571. doi: 10.1146/annurev-physchem-102822-100945. Epub 2023 Feb 15. Annu Rev Phys Chem. 2023. PMID: 36791781 Free article. Review.
In this review, we cover the use of different atomistic models, excited-state dynamics, and transport approaches for understanding light-activated phenomena in molecular aggregates, including radiative and nonradiative decay pathways. We consider both intra- and intermolec …
In this review, we cover the use of different atomistic models, excited-state dynamics, and transport approaches for understanding li …
Spin-vibronic coherence drives singlet-triplet conversion.
Rather SR, Weingartz NP, Kromer S, Castellano FN, Chen LX. Rather SR, et al. Nature. 2023 Aug;620(7975):776-781. doi: 10.1038/s41586-023-06233-y. Epub 2023 Jul 19. Nature. 2023. PMID: 37468632
Photoexcitation activates the formation of a Pt-Pt bond, launching a stretching vibrational wavepacket. The molecular-structure-dependent decoherence and recoherence dynamics of this wavepacket resolve the spin-vibronic mechanism. We find that vectorial motion along …
Photoexcitation activates the formation of a Pt-Pt bond, launching a stretching vibrational wavepacket. The molecular-structure-depen …
Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics.
Domcke W, Yarkony DR. Domcke W, et al. Annu Rev Phys Chem. 2012;63:325-52. doi: 10.1146/annurev-physchem-032210-103522. Annu Rev Phys Chem. 2012. PMID: 22475338
This review describes how conical intersections affect measured molecular spectra and simple photofragmentation processes. ...In Section 2, the generic properties of conical intersections are discussed, as well as their characterization with modern …
This review describes how conical intersections affect measured molecular spectra and simple photofragmentation processes. ... …
Simulation of femtosecond two-dimensional electronic spectra of conical intersections.
Krčmář J, Gelin MF, Domcke W. Krčmář J, et al. J Chem Phys. 2015 Aug 21;143(7):074308. doi: 10.1063/1.4928685. J Chem Phys. 2015. PMID: 26298135
We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using the wave-function version of the equation-of-motion phase-matching approach. We show that 2D spectra at fixed values of the waiting time prov …
We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using t …
243 results