Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective (English)
- New search for: Tedy, Annette Mariya
- New search for: Manna, Arun K.
- New search for: Tedy, Annette Mariya
- New search for: Manna, Arun K.
In:
The Journal of Chemical Physics
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160
, 11
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11
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2024
- Article (Journal) / Electronic Resource
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Title:Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective
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Additional title:A. M. Tedy and A. K. Manna
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Contributors:Tedy, Annette Mariya ( author ) / Manna, Arun K. ( author )
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Published in:The Journal of Chemical Physics ; 160, 11 ; 11
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2024-03-21
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Size:11 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 160, Issue 11
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Predicting pressure-dependent rate constants for the furan + OH reactions and their impact under tropospheric conditionsNascimento, Joel Leitão / Queiroz, Murillo H. / Rivelino, Roberto / Alves, Tiago Vinicius et al. | 2024
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QuTree: A tree tensor network packageEllerbrock, Roman / Johnson, K. Grace / Seritan, Stefan / Hoppe, Hannes / Zhang, J. H. / Lenzen, Tim / Weike, Thomas / Manthe, Uwe / Martínez, Todd J. et al. | 2024
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Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamicsDai, Dandan / Agrawal, Sraddha / Prezhdo, Oleg V. / Long, Run et al. | 2024
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Depth-profiling alkyl chain order in unsaturated lipid monolayers on waterYu, Chun-Chieh / Seki, Takakazu / Chiang, Kuo-Yang / Wang, Yongkang / Bonn, Mischa / Nagata, Yuki et al. | 2024
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Single-molecule analysis of solvent-responsive mechanically interlocked ring polymers and the effects of nanoconfinement from coarse-grained simulationsBecerra, Diego / Klotz, Alexander R. / Hall, Lisa M. et al. | 2024
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Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspectiveTedy, Annette Mariya / Manna, Arun K. et al. | 2024
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Deciphering the conformational preference and ionization dynamics of tetrahydrofuran: Insights from advanced spectroscopic techniquesPark, Sung Man / Kwon, Chan Ho et al. | 2024
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How nuclear receptors transition between active and inactive forms: An energetic perspectiveHazarika, Saurov / Fehrle, Matthew / Okafor, C. Denise et al. | 2024
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A closer examination of the nature of atomic motion in the interfacial region of crystals upon approaching meltingZhang, Jiarui / Zhang, Hao / Douglas, Jack F. et al. | 2024
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Energy-dependent photoion angular distributions in two-body Coulomb explosions of moleculesGuo, Keyu / Li, Yingbin / Li, Min / Cao, Chuanpeng / Duan, Xueqing / Liu, Yang / Liu, Yupeng / Li, Zichen / Xu, Jingkun / Zhou, Yueming et al. | 2024
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Potential energy landscape of a coarse grained model for water: ML-BOPNeophytou, Andreas / Sciortino, Francesco et al. | 2024
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Relativistic effect influencing the diverse bonding character of the interfacial Ag staple motifs in thiolate-protected nanoclustersWang, Endong / Gao, Yi et al. | 2024
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Interfacial properties of the brine + carbon dioxide + oil + silica systemYang, Yafan / Narayanan Nair, Arun Kumar / Lau, Denvid / Sun, Shuyu et al. | 2024
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Effect of penetrant–polymer interactions and shape on the motion of molecular penetrants in dense polymer networksLin, Tsai-Wei / Sing, Charles E. et al. | 2024
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Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculationsBatista, Patrick R. / Ducati, Lucas C. / Autschbach, Jochen et al. | 2024
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Analyzing the photoassociation spectrum of ultracold 85Rb 133Cs molecule in (3)3Σ+ stateWang, Zi-wei / Li, Zi-ang / Bai, Xu-hui / Gong, Ting / Ji, Zhong-hua / Zhao, Yan-ting / Wang, Gao-ren et al. | 2024
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Effect of ion distribution on stress relaxation in polyelectrolyte complex gelsGavrilov, Alexey A. / Kramarenko, Elena Yu. et al. | 2024
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Contrast dependence of scattering profiles for poly(ethylene glycol) in water: Investigation by small-angle neutron scattering with 3He spin filter and small-angle x-ray scatteringRyoki, Akiyuki / Watanabe, Fumi / Okudaira, Takuya / Takahashi, Shingo / Oku, Takayuki / Hiroi, Kosuke / Motokawa, Ryuhei / Nakamura, Yo et al. | 2024
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Experimental characterization of SiCH+ via single-photon ionization of gas-phase SiCHChen, N. L. / Gans, B. / Boyé-Péronne, S. / Hartweg, S. / Garcia, G. A. / Loison, J.-C. et al. | 2024
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Second inflection point of supercooled water surface tension induced by hydrogen bonds: A molecular-dynamics studyHrahsheh, Fawaz / Jum’h, Inshad / Wilemski, Gerald et al. | 2024
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Coarse-grained modeling of DNA–RNA hybridsRatajczyk, Eryk J. / Šulc, Petr / Turberfield, Andrew J. / Doye, Jonathan P. K. / Louis, Ard A. et al. | 2024
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Can GW handle multireference systems?Ammar, Abdallah / Marie, Antoine / Rodríguez-Mayorga, Mauricio / Burton, Hugh G. A. / Loos, Pierre-François et al. | 2024
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Observation of Renner–Teller and predissociation coupled vibronic intensity borrowing in dissociative electron attachment to OCSKundu, Narayan / Nandi, Dhananjay et al. | 2024
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Ion diffusion captures composition-dependent anomalies in water–DMSO binary mixturesMondal, Sangita / Bagchi, Biman et al. | 2024
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Stochastic kinetic theory applied to coarse-grained polymer modelZhu, Shangren / Underhill, Patrick T. et al. | 2024
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Encoding prior knowledge in ensemble refinementKöfinger, Jürgen / Hummer, Gerhard et al. | 2024
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Correlated libration in liquid waterShelton, David P. et al. | 2024
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Unraveling the rapid ion migration in perovskite solar cells by circuit-switched transient photoelectric techniqueWu, Ziyou / Yuan, Shuai / Miao, Shaoshuai / Li, Yiyi / Zhang, Wenqi / Cao, Dandan / Nie, Junyu / Wang, Yi / Ai, Xi-Cheng / Zhang, Jian-Ping et al. | 2024
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Is there a finite mobility for the one vibrational mode Holstein model? Implications from real time simulationsLi, Tianchu / Yan, Yaming / Shi, Qiang et al. | 2024
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Microscopic theory of exciton–polariton model involving multiple molecules: Macroscopic quantum electrodynamics formulation and essence of direct intermolecular interactionsChuang, Yi-Ting / Hsu, Liang-Yan et al. | 2024
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The infrared absorption spectrum of phenylacetylene and its deuterated isotopologue in the mid- to far-IREsposito, Vincent J. / Ferrari, Piero / Buma, Wybren Jan / Fortenberry, Ryan C. / Boersma, Christiaan / Candian, Alessandra / Tielens, Alexander G. G. M. et al. | 2024
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Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networksMontero de Hijes, Pablo / Dellago, Christoph / Jinnouchi, Ryosuke / Schmiedmayer, Bernhard / Kresse, Georg et al. | 2024
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Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theoryShi, Ying / Li, Mengxu / Jia, Nan / Shi, Ruili / Su, Yan et al. | 2024
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A tight-binding model for illustrating exciton confinement in semiconductor nanocrystalsHens, Z. / Delerue, C. D. et al. | 2024
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Structural and dynamical aspect of DNA motif sequence specific binding of AP-1 transcription factorPatra, Piya / Gao, Yi Qin et al. | 2024
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Dynamics of polylactic acid under ultrafine nanoconfinement: The collective interface effect and the spatial gradientCheng, Shiwang / Kogut, David / Zheng, Juncheng / Patil, Shalin / Yang, Fuming / Lu, Weiyi et al. | 2024
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Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffractionMartín Santa Daría, Alberto / Hernández-Rodríguez, Javier / Ibele, Lea M. / Gómez, Sandra et al. | 2024
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Enhanced EMC—Advantages of partially known orientations in x-ray single particle imagingWollter, August / De Santis, Emiliano / Ekeberg, Tomas / Marklund, Erik G. / Caleman, Carl et al. | 2024
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CREST—A program for the exploration of low-energy molecular chemical spacePracht, Philipp / Grimme, Stefan / Bannwarth, Christoph / Bohle, Fabian / Ehlert, Sebastian / Feldmann, Gereon / Gorges, Johannes / Müller, Marcel / Neudecker, Tim / Plett, Christoph et al. | 2024
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Experimental two-dimensional infrared spectra of methyl thiocyanate in water and organic solventsShirley, Joseph C. / Baiz, Carlos R. et al. | 2024
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Proton tunneling in the dissociation of and its asymmetric isotopologues driven by circularly polarized THz laser pulsesTian, Yidian / Liu, Kunlong / Wang, Yuchen / Zhou, Yueming / Lu, Peixiang et al. | 2024
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Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–RnHill, J. Grant et al. | 2024
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Unveiling the structural and bonding properties of AuSi2− and AuSi3− clusters: A comprehensive analysis of anion photoelectron spectroscopy and ab initio calculationsLu, Sheng-Jie et al. | 2024
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Spectra of the D2O dimer in the O–D fundamental stretch region: The acceptor symmetric stretch fundamental and new combination bandsBarclay, A. J. / McKellar, A. R. W. / Moazzen-Ahmadi, N. et al. | 2024
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Effect of shape anisotropy in nanocrystals of semiconductors with small spin–orbit splittingGoupalov, S. V. et al. | 2024
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Signatures of nearly compensated magnetism and spin glass behavior in highly frustrated β-Mn-type Mn50Fe25+xAl25−x Heusler alloysKhorwal, Abhinav Kumar / Saha, Sujoy / Lukoyanov, Alexey V. / Patra, Ajit K. et al. | 2024
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Hybrid mesoporous electrodes evidence CISS effect on water oxidationVensaus, Priscila / Liang, Yunchang / Zigon, Nicolas / Avarvari, Narcis / Mujica, Vladimiro / Soler-Illia, Galo J. A. A. / Lingenfelder, Magalí et al. | 2024
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Thermodynamics and collective modes in hydrogen-bonded fluidsCockrell, Cillian / Dragović, Aleksandra et al. | 2024
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Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedomLittlejohn, Robert / Rawlinson, Jonathan / Subotnik, Joseph et al. | 2024
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Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron densityNegishi, Naoki / Yokogawa, Daisuke et al. | 2024
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The associative ionization of N(2P) + O(3P)Shuman, Nicholas S. / Miller, Thomas M. / Ard, Shaun G. / Viggiano, Albert A. et al. | 2024