Works matching DE "TIME-dependent density functional theory"
Results: 914
Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems.
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- Chemistry - A European Journal, 2024, v. 30, n. 20, p. 1, doi. 10.1002/chem.202304206
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Oxidation‐state sensitive light‐induced dynamics of Ruthenium‐4H‐Imidazole complexes.
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- Chemistry - A European Journal, 2024, v. 30, n. 13, p. 1, doi. 10.1002/chem.202303079
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Prediction of Strong Solvatochromism in a Molecular Photocatalyst.
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302643
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2,4,5,7‐Tetranitrofluorenone Oximate for the Naked‐Eye Detection of H‐Bond Donors and the Chiroptical Sensing of Enantiopure Reagents.
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- Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302169
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Excited‐State Proton Transfer in Luminescent Dyes: From Theoretical Insight to Experimental Evidence.
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- Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301540
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Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.
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- Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501
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Nanolobatone A, An Unprecedented Diterpenoid and Related New Casbanoids from the Hainan Soft Coral Sinularia nanolobata.
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- Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202300055
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Structurally Diverse Diterpenoids from the Sanya Bay Nudibranch Hexabranchus sanguineus and Its Sponge‐Prey Chelonaplysilla sp.
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203858
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Experimentally Calibrated Computational Prediction Enables Accurate Fine‐Tuning of Near‐Infrared Rhodamines for Multiplexing.
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- Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202202861
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Counterion Control and the Spectral Signatures of Polarons, Coupled Polarons, and Bipolarons in Doped P3HT Films.
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- Advanced Functional Materials, 2023, v. 33, n. 19, p. 1, doi. 10.1002/adfm.202213652
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Eliminating the Reverse ISC Bottleneck of TADF Through Excited State Engineering and Environment‐Tuning Toward State Resonance Leading to Mono‐Exponential Sub‐µs Decay. High OLED External Quantum Efficiency Confirms Efficient Exciton Harvesting
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- Advanced Functional Materials, 2022, v. 32, n. 34, p. 1, doi. 10.1002/adfm.202201772
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Electronically Nonadiabatic Structural Transformations Promoted by Electron Beams.
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- Advanced Functional Materials, 2019, v. 29, n. 52, p. N.PAG, doi. 10.1002/adfm.201901901
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Time‐Dependent T<sub>1</sub>–T<sub>2</sub> Switchable Magnetic Resonance Imaging Realized by c(RGDyK) Modified Ultrasmall Fe<sub>3</sub>O<sub>4</sub> Nanoprobes.
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- Advanced Functional Materials, 2018, v. 28, n. 32, p. 1, doi. 10.1002/adfm.201802281
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An inverse scattering problem for the time-dependent Maxwell equations: nonlinear optimization and model-order reduction.
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- Numerical Linear Algebra with Applications, 2013, v. 20, n. 4, p. 689, doi. 10.1002/nla.1873
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Approximation of the dual problem for error estimation in inelastic problems.
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- PAMM: Proceedings in Applied Mathematics & Mechanics, 2014, v. 14, n. 1, p. 273, doi. 10.1002/pamm.201410124
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A second-order ensemble method based on a blended backward differentiation formula timestepping scheme for time-dependent Navier-Stokes equations.
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- Numerical Methods for Partial Differential Equations, 2017, v. 33, n. 1, p. 34, doi. 10.1002/num.22070
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Time-dependent reliability analysis with joint upcrossing rates.
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- Structural & Multidisciplinary Optimization, 2013, v. 48, n. 5, p. 893, doi. 10.1007/s00158-013-0937-2
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Stress-enhanced fear learning in rats is resistant to the effects of immediate massed extinction.
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- Stress: The International Journal on the Biology of Stress, 2012, v. 15, n. 6, p. 627, doi. 10.3109/10253890.2011.650251
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Secondary Metabolites from the Endophytic Fungus Xylariales sp. and their Antimicrobial Activity.
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- Chemistry of Natural Compounds, 2020, v. 56, n. 3, p. 530, doi. 10.1007/s10600-020-03080-5
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Thermal Diffusion Responses in an Infinite Medium with a Spherical Cavity using the Atangana-Baleanu Fractional Operator.
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- Journal of Applied & Computational Mechanics, 2022, v. 8, n. 4, p. 1358, doi. 10.22055/jacm.2022.40318.3556
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Mechanistic study of TPE-Ph COF for fluorescent ammonia detection.
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- Journal of Molecular Science, 2024, v. 40, n. 4, p. 363, doi. 10.13563/j.cnki.jmolsci.2024.04.004
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Theoretical studies on the structures and optical properties of mono-phosphorus-substituted porphyrin/corrole compounds.
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- Journal of Molecular Science, 2024, v. 40, n. 4, p. 332, doi. 10.13563/j.cnki.jmolsci.2024.04.031
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Amino Acid Modified Hyper‐Cross‐Linked Polymer Enabling High‐efficient Photocatalytic Amines Oxidation Coupled with H<sub>2</sub>O<sub>2</sub> Production.
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- ChemPhotoChem, 2024, v. 8, n. 7, p. 1, doi. 10.1002/cptc.202300294
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Strategies to Enhance the Rate of Proton‐Coupled Electron Transfer Reactions in Dye‐Water Oxidation Catalyst Complexes.
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- ChemPhotoChem, 2023, v. 7, n. 3, p. 1, doi. 10.1002/cptc.202200274
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Revisiting the Fluorescence of Benzothiadiazole Derivatives: Anti‐Kasha Emission or Not?
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- ChemPhotoChem, 2023, v. 7, n. 3, p. 1, doi. 10.1002/cptc.202200262
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In Silico Screening of Two‐Photon Absorption Properties of a Large Set of Bis‐Difluoroborate Dyes.
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- ChemPhotoChem, 2022, v. 6, n. 10, p. 1, doi. 10.1002/cptc.202200137
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations.
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- ChemPhotoChem, 2022, v. 6, n. 6, p. 1, doi. 10.1002/cptc.202200010
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Ground‐ and Excited‐State Symmetry Breaking and Solvatofluorochromism in Centrosymmetric Pyrrolo[3,2‐b]pyrroles Possessing two Nitro Groups.
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- ChemPhotoChem, 2020, v. 4, n. 7, p. 508, doi. 10.1002/cptc.202000013
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The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 778, doi. 10.1002/cptc.201900121
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Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity.
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- ChemPhotoChem, 2019, v. 3, n. 8, p. 619, doi. 10.1002/cptc.201900088
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An Implicit Model for Water Rate Setting Within Municipal Utilities.
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- Journal: American Water Works Association, 2015, v. 107, n. 9, p. E445, doi. 10.5942/jawwa.2015.107.0122
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Electro-thermo-mechanical creep and time-dependent behavior of FGPM spheres.
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- Turkish Journal of Engineering & Environmental Sciences, 2012, v. 36, n. 3, p. 208, doi. 10.3906/muh-1110-5
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Theoretical investigation on cis-trans isomerisation of azaphosphatriptycene- based molecular gear.
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- Supramolecular Chemistry, 2020, v. 32, n. 11, p. 569, doi. 10.1080/10610278.2020.1842406
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Theoretical study on electronic structures, spectra, and charge transporting properties of two Pt(II) complexes with triazenido ligands.
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- Russian Journal of General Chemistry, 2016, v. 86, n. 12, p. 2817, doi. 10.1134/S1070363216120458
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Quantum-chemical prediction of the luminescent properties of EuZr(PO).
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- Russian Journal of General Chemistry, 2015, v. 85, n. 3, p. 527, doi. 10.1134/S1070363215030020
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On a symmetrization of diffusion processes.
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- Quantitative Finance, 2014, v. 14, n. 7, p. 1211, doi. 10.1080/14697688.2013.825923
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Characterization of the UV-Visible absorption spectra of manganese(III) porphyrins with time-dependent density functional theory calculations.
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- Zeitschrift für Physikalische Chemie, 2022, v. 236, n. 1, p. 27, doi. 10.1515/zpch-2020-1787
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Rapid Sequentially Palladium Catalyzed Four-Component Synthesis of Novel Fluorescent Biaryl-Substituted Isoxazoles.
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- Catalysts (2073-4344), 2020, v. 10, n. 12, p. 1412, doi. 10.3390/catal10121412
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The geometrical isomer effect on the structures and photophysical properties of small molecular fluorophores.
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- Research on Chemical Intermediates, 2023, v. 49, n. 12, p. 5595, doi. 10.1007/s11164-023-05111-6
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Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract of nilavembu kudineer chooranam.
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- Research on Chemical Intermediates, 2023, v. 49, n. 6, p. 2669, doi. 10.1007/s11164-022-04906-3
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Synthesis, Light Harvesting Efficiency, Photophysical and Nonlinear Optical Properties of 3-(5-(4-hydroxybenzylideneamino)naphthalen-1-yliminomethyl)phenol: Spectroscopic and Quantum chemical approach.
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- Research on Chemical Intermediates, 2021, v. 47, n. 12, p. 5249, doi. 10.1007/s11164-021-04579-4
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Quantitative Derivation of the Gross-Pitaevskii Equation.
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- Communications on Pure & Applied Mathematics, 2015, v. 68, n. 8, p. 1399, doi. 10.1002/cpa.21542
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Many-body screening effects in liquid water.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38420-w
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Plasmonic high-entropy carbides.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-33497-1
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A platform for blue-luminescent carbon-centered radicals.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-33130-1
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Coherent States of Harmonic and Reversed Harmonic Oscillator.
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- Symmetry (20738994), 2016, v. 8, n. 6, p. 46, doi. 10.3390/sym8060046
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Probability density evolution method and its application in life-cycle civil engineering.
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- Structure & Infrastructure Engineering: Maintenance, Management, Life-Cycle Design & Performance, 2014, v. 10, n. 7, p. 921, doi. 10.1080/15732479.2012.761250
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Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00939-5
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Analysis of the Structures, Electronic, and Spectroscopic Properties of Piperidine-Based Analgesic Drugs Carfentanil and Acetylfentanyl.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2022, v. 47, n. 1, p. 511, doi. 10.1007/s13369-021-05791-5
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- Article
Two new coordination polymers of Tl(I) & Hg(II), based on nicotinic acid ligand: synthesis, characterization, crystal structure determination & DFT calculation.
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- Journal of the Iranian Chemical Society, 2024, v. 21, n. 8, p. 2159, doi. 10.1007/s13738-024-03060-4
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