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255 Treffer

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  1. Detailansicht für Treffer 1 öffnen
    The dynamical temporal behaviors of guanine–cytosine coherent charge transferElectronic supplementary information (ESI) available: Movie S1: The CDD change screening of the simulated G–C from 0 fs to 90 fs. Tables S1–S4: Test calculations on the G–C using different functionals and basis sets. See DOI: https://doi.org/10.1039/d3cp00281k
    Zhu, Lixia ; Zhou, Qiao ; et al.
    In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 15, S. 10661-10670
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  2. Detailansicht für Treffer 2 öffnen
    Later onset of Childhood Disintegrative Disorder (CDD): a case report
    Di Vara, Silvia ; Guerrera, Silvia ; et al.
    In: Neurocase, Jg. 28 (2022), Heft 4, S. 369-374
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  3. Detailansicht für Treffer 3 öffnen
    Ru/Rh catalyzed selective hydrogenation of CO2 to formic acid: a first principles microkinetics analysisElectronic supplementary information (ESI) available: Brief overview of microkinetics modeling, relative energy of various unsupported clusters at different spin states, list of vibrational frequencies, ZPE and TS values of different intermediates and transition states on supported clusters, ratio of the partition functions of the transition state to the initial state, optimized geometries of bare and CO2 adsorbed unsupported clusters, comparative energy diagrams of HCOOH formation through carboxyl (COOH*) and formate (HCOO*) intermediates on selected Rux/Rhx clusters, schematic presentation of CO2 hydrogenation pathways on unsupported clusters, B3LYP(D3)/def2-TZVP predicted barrier heights, possible adsorption configurations of supported dimers, AIMD plot, CDD plots, schematic energy profiles of the CO2 dissociation pathway and microkinetics results. See DOI: https://doi.org/10.1039/d2cy00798c
    Ghoshal, Sourav ; Roy, Prodyut ; et al.
    In: Catalysis science & technology, Jg. 12 (2022), Heft 23, S. 7219-7232
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  4. Detailansicht für Treffer 4 öffnen
    Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin–spin coupling and EPR hyperfine structureDedicated to the memory of Prof. Paul von Ragué Schleyer.Electronic supplementary information (ESI) available: Calculated J(C–C) in 1, 3, 5, 7, 9-decapentaene, benzene and naphthalene; the bond lengths in the optimized structure of naphthalene; the FC and SD contributions to J(C–C) in 1, 3, 5, 7, 9-decapentaene calculated with different DFT functionals; 3d plot of spin-polarization of the group of π-orbitals in 1, 3, 5, 7, 9-decapentaene; MO contributions to spin polarization for cyclobutadieneyl and cyclooctatetraenyl dications to illustrate the interference with the sign alternating pattern; CDDs for J(C–C) in naphthalene; calculated 13C HFCCs in the 1, 3, 5, 7, 9-decapentaene-1-yl radical for the optimized structure; color maps of the C10 HFDD; optimized structures used in this work. See DOI: https://doi.org/10.1039/d2cp03295c
    Malkina, Olga L. ; Lemken, Florian ; et al.
    In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 39, S. 24039-24049
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  5. Detailansicht für Treffer 5 öffnen
    Later onset of Childhood Disintegrative Disorder (CDD): a case report
    Di Vara, Silvia ; Guerrera, Silvia ; et al.
    In: Neurocase, Jg. 28 (2022), Heft 4, S. 369-374
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  6. Detailansicht für Treffer 6 öffnen
    Initial Validation and Reliability of the CDKL5 Deficiency Disorder Hand Function Scale (CDD-Hand)
    Saldaris, Jacinta ; Leonard, Helen ; et al.
    In: Journal of child neurology, Jg. 37 (2022), Heft 6, S. 541-547
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  7. Detailansicht für Treffer 7 öffnen
    Building energy model validation and estimation using heating and cooling degree days (HDD–CDD) based on accurate base temperature
    Mehregan, Mahmood ; Naminezhad, Alireza ; et al.
    In: Energy science & engineering, Jg. 10 (2022), Heft 9, S. 3638-3649
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  8. Detailansicht für Treffer 8 öffnen
    A Multi-Cluster-Based Distributed CDD Scheme for Asynchronous Joint Transmissions in Local and Private Wireless Networks
    Kim, Kyeong Jin ; Yeoh, Phee Lep ; et al.
    In: IEEE transactions on wireless communications, Jg. 21 (2022), Heft 1, S. 80-94
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  9. Detailansicht für Treffer 9 öffnen
    A Multi-Cluster-Based Distributed CDD Scheme for Asynchronous Joint Transmissions in Local and Private Wireless Networks
    Kim, Kyeong Jin ; Yeoh, Phee Lep ; et al.
    In: IEEE transactions on wireless communications, Jg. 21 (2022), Heft 1, S. 80-94
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  10. Detailansicht für Treffer 10 öffnen
    CDD-Net: A Context-Driven Detection Network for Multiclass Object Detection
    Wu, Yulin ; Zhang, Ke ; et al.
    In: IEEE geoscience and remote sensing letters, Jg. 19 (2021), S. 1-5
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  11. Detailansicht für Treffer 11 öffnen
    Tuning the structural skeleton of a phenanthroline-based covalent organic framework for better electrochemical performance as a cathode material for Zn-ion batteries: a theoretical explorationElectronic supplementary information (ESI) available: Electronic band structure plots of both PACOF and QPACOF before and after zinc adsorption at the most favorable binding sites, charge density difference (CDD) plots of both PACOF and QPACOF with a zinc atom adsorbed at the most favorable adsorption site, another view of the migration of zinc atoms on PACOF along the three diffusion pathways, and the predicted route for the experimental synthesis of our proposed model system (QPACOF). See DOI: 10.1039/d1cp01209f
    Ball, Biswajit ; Sarkar, Pranab
    In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 22, S. 12644-12653
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  12. Detailansicht für Treffer 12 öffnen
    Diversity Gain Analysis of Distributed CDD Systems in Non-Identical Fading Channels
    Kim, Kyeong Jin ; Liu, Hongwu ; et al.
    In: IEEE transactions on communications, Jg. 68 (2020), Heft 11, S. 7218-7231
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  13. Detailansicht für Treffer 13 öffnen
    Photoinduced charge transfer in quasi-one-dimensional polymers in two-photon absorptionElectronic supplementary information (ESI) available: The static structure analysis, ELF, the changes of ADCH in AIMD process and the details of TPA spectra and the transition characteristic analysis (TDM and CDD) of different length (n = 4, 8) thiophene polymer are listed in the ESI. The Movies S1 and S2 are the AIMD processes and ELF isosurfaces of positive and negative thiophene polymer, respectively. See DOI: 10.1039/d0ra06436j
    Yan, Pen-ji ; Mu, Xijiao ; et al.
    In: RSC advances, Jg. 10 (2020), Heft 55, S. 33288-33298
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  14. Detailansicht für Treffer 14 öffnen
    Boosting the performance of D–A–D type hole-transporting materials for perovskite solar cells via tuning the acceptor groupElectronic supplementary information (ESI) available: The computational details, electronic and optical properties of designed HTMs, molecular structures, absorption spectra, CDD maps and molecular coordinates. See DOI: 10.1039/d0nj03306e
    Sun, Zhu-Zhu ; Hao, Mengyao ; et al.
    In: New journal of chemistry, Jg. 44 (2020), Heft 35, S. 15244-15250
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  15. Detailansicht für Treffer 15 öffnen
    Can we utilize the higher Frenkel exciton state in biazulene diimides-based non-fullerene acceptors to promote charge separation at the donor/acceptor interface?Electronic supplementary information (ESI) available: Computational methods, charge density difference (CDD) maps, and the relative excited-state energy level distributions. See DOI: 10.1039/d0nj01245a
    Liang, Yue-Jian ; Zhao, Zhi-Wen ; et al.
    In: New journal of chemistry, Jg. 44 (2020), Heft 23, S. 9767-9774
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  16. Detailansicht für Treffer 16 öffnen
    Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical studyElectronic supplementary information (ESI) available: Optimized molecular geometries, electron spin density of cationic HTMs, CDD maps and total electronic energy evolution of investigated systems. See DOI: 10.1039/d0cp02643c
    Sun, Zhu-Zhu ; Ding, Wei-Lu ; et al.
    In: Physical chemistry chemical physics, Jg. 22 (2020), Heft 28, S. 16359-16367
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  17. Detailansicht für Treffer 17 öffnen
    CDD: Coordinating Data Dissemination in Heterogeneous IoT Networks
    Pan, Yan ; Li, Shining ; et al.
    In: IEEE communications magazine, Jg. 58 (2020), Heft 6, S. 84-89
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  18. Detailansicht für Treffer 18 öffnen
    How to Cope With Disabilities: Development and Psychometric Properties of the Coping With Disability Difficulties Scale (CDDS)
    Pérez-Garín, Daniel ; Recio, Patricia ; et al.
    In: Rehabilitation psychology, Jg. 65 (2020), Heft 1, S. 31-44
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  19. Detailansicht für Treffer 19 öffnen
    Selected abstracts from the 9th CDD MRC Conference: Genes vs Environment in Cancer
    In: Cell death discovery, Jg. 5 (2019), Heft 1, S. 1-5
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  20. Detailansicht für Treffer 20 öffnen
    Plastic Behavior of Aluminum and Dislocation Patterning Based on Continuum Dislocation Dynamic (CDD)
    Kermanshahimonfared, Navid ; Askari, Hesam ; et al.
    In: Metallurgical and materials transactions A, Jg. 51 (2019), Heft 1, S. 400-409
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