Works matching DE "MOLECULAR magnetic moments"
Results: 164
Enhancing OLED Performance by Optimizing the Hole Transport Layer with a Self-Assembled Monolayer.
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- Materials (1996-1944), 2025, v. 18, n. 4, p. 748, doi. 10.3390/ma18040748
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Molecularly Tunable Heterostructured Co‐Polymers Containing Electron‐Deficient and ‐Rich Moieties for Visible‐Light and Sacrificial‐Agent‐Free H<sub>2</sub>O<sub>2</sub> Photosynthesis.
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- Angewandte Chemie, 2024, v. 136, n. 29, p. 1, doi. 10.1002/ange.202406310
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Formamidinium Lead Iodide‐Based Inverted Perovskite Solar Cells with Efficiency over 25 % Enabled by An Amphiphilic Molecular Hole‐Transporter.
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- Angewandte Chemie, 2024, v. 136, n. 16, p. 1, doi. 10.1002/ange.202401260
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Electronically Manipulated Molecular Strategy Enabling Highly Efficient Tin Perovskite Photovoltaics.
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- Angewandte Chemie, 2024, v. 136, n. 7, p. 1, doi. 10.1002/ange.202318133
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Can Magnetic Dipole Transition Moment Be Engineered?
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- Angewandte Chemie, 2024, v. 136, n. 4, p. 1, doi. 10.1002/ange.202316696
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Photoluminescence Anisotropy in Eutectic Crystals of Polynuclear Lanthanide Complexes and Silver Clusters.
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- Angewandte Chemie, 2023, v. 135, n. 34, p. 1, doi. 10.1002/ange.202305693
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Heterocyclic Chromophore Amphiphiles and their Supramolecular Polymerization.
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- Angewandte Chemie, 2023, v. 135, n. 17, p. 1, doi. 10.1002/ange.202214997
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π‐Expanded Carbazoles as Hole‐Selective Self‐Assembled Monolayers for High‐Performance Perovskite Solar Cells.
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- Angewandte Chemie, 2022, v. 134, n. 51, p. 1, doi. 10.1002/ange.202213560
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Electrostatically Driven Selective Adsorption of Carbon Dioxide over Acetylene in an Ultramicroporous Material.
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- Angewandte Chemie, 2021, v. 133, n. 17, p. 9690, doi. 10.1002/ange.202100584
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Induction of radiative forbidden transitions in an oxygen molecule in O-HO collision complexes.
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- Journal of Structural Chemistry, 2017, v. 58, n. 3, p. 427, doi. 10.1134/S0022476617030015
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Choice of quantum chemical methods and the calculation of the structure, dipole moment, and polarizability of phosphoryl compounds in the gas phase.
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- Journal of Structural Chemistry, 2015, v. 56, n. 1, p. 10, doi. 10.1134/S0022476615010023
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Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin.
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- Discover Nano, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s11671-023-03922-5
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The solvatochromism and electronic structure of (E)-2-(2-hydroxystyryl)quinolin-8-ol.
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- Turkish Journal of Chemistry, 2019, v. 43, n. 6, p. 1503, doi. 10.3906/kim-1903-36
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Functionalized BODIPYs as Tailor‐Made and Universal Interlayers for Efficient and Stable Organic and Perovskite Solar Cells.
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- Advanced Materials Interfaces, 2022, v. 9, n. 21, p. 1, doi. 10.1002/admi.202102324
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Oligothiophene‐Based Phosphonates for Surface Modification of Ultraflat Transparent Conductive Oxides.
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- Advanced Materials Interfaces, 2020, v. 7, n. 12, p. 1, doi. 10.1002/admi.201902114
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Dipolar Substitution Impacts Growth and Electronic Properties of Para‐Sexiphenyl Thin Films.
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- Advanced Materials Interfaces, 2020, v. 7, n. 3, p. N.PAG, doi. 10.1002/admi.201901707
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Vertical Phase Separation for Highly Efficient Organic Solar Cells Incorporating Conjugated‐Polyelectrolytes.
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- Advanced Materials Interfaces, 2019, v. 6, n. 3, p. N.PAG, doi. 10.1002/admi.201801396
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Exciton Dynamics in a Helical Molecular Aggregate.
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- Journal of Experimental & Theoretical Physics, 2018, v. 127, n. 3, p. 448, doi. 10.1134/S1063776118090121
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Nonlinear propagation of vector extremely short pulses in a medium of symmetric and asymmetric molecules.
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- Journal of Experimental & Theoretical Physics, 2017, v. 124, n. 2, p. 213, doi. 10.1134/S1063776117010150
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QeMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules.
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- Scientific Data, 2025, v. 12, n. 1, p. 1, doi. 10.1038/s41597-024-04247-3
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High-temperature and high-pressure NMR investigations of low viscous fluids confined in mesoporous systems.
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- Zeitschrift für Physikalische Chemie, 2021, v. 235, n. 7, p. 931, doi. 10.1515/zpch-2019-1510
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Ordering and domains in tetragonal crystals of Ising spins coupled via dipolar interactions.
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- European Physical Journal B: Condensed Matter, 2017, v. 90, n. 8, p. 1, doi. 10.1140/epjb/e2017-70678-6
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Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties.
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- Symmetry (20738994), 2020, v. 12, n. 5, p. 811, doi. 10.3390/sym12050811
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Lower Bounds for Gaussian Estrada Index of Graphs.
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- Symmetry (20738994), 2018, v. 10, n. 8, p. 325, doi. 10.3390/sym10080325
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- Article
Structural Fine‐Tuning to Achieve Highly Fluorescent Organic and Water‐Soluble Thiazolo[5,4‐d]thiazole Chromophores.
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- Angewandte Chemie, 2024, v. 136, n. 38, p. 1, doi. 10.1002/ange.202409725
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Spin polarization through axially chiral linkers: Length dependence and correlation with the dissymmetry factor.
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- Chirality, 2023, v. 35, n. 9, p. 562, doi. 10.1002/chir.23556
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Bioinspired approach toward molecular electrets: synthetic proteome for materials.
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- Pure & Applied Chemistry, 2017, v. 89, n. 12, p. 1777, doi. 10.1515/pac-2017-0309
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Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03117-w
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Determination of molecular properties for moscovium halides (McF and McCl).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2573-4
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Dipole analyses for short-circuit current in organic photovoltaic devices of diketopyrrolopyrrole-based donor and PCBM.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1875-z
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On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1589-z
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- Article
A new methodology for dealing with time-dependent quantities in anharmonic molecules I: theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1461-1
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The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1423-z
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- Article
Dielectric properties of liquid crystals from the thioester series with a terminal polar group.
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- Phase Transitions, 2019, v. 92, n. 12, p. 1057, doi. 10.1080/01411594.2019.1702192
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Cover Feature: Crystallites and Electric Fields in Solid Ammonia (ChemistryOpen 10/2020).
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- ChemistryOpen, 2020, v. 9, n. 10, p. 976, doi. 10.1002/open.202000272
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Defining Known Drug Space Using DFT.
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- Molecular Informatics, 2016, v. 35, n. 2, p. 46, doi. 10.1002/minf.201500105
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- Article
Luscus: molecular viewer and editor for MOLCAS.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0060-z
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- Article
Cryoemission of Nitrous Oxide and Ethanol: Dynamic and Energy Characteristics.
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- Journal of Low Temperature Physics, 2017, v. 187, n. 1/2, p. 71, doi. 10.1007/s10909-016-1693-7
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- Article
Theoretical study of mixing in liquid clouds - Part 1: Classical concepts.
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- Atmospheric Chemistry & Physics, 2016, v. 16, n. 14, p. 9235, doi. 10.5194/acp-16-9235-2016
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- Article
Theoretical investigation of mixing in warm clouds - Part 2: Homogeneous mixing.
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- Atmospheric Chemistry & Physics, 2016, v. 16, n. 14, p. 9255, doi. 10.5194/acp-16-9255-2016
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- Article
Optical properties of molecular layer of pyrylium compounds.
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- Optical & Quantum Electronics, 2020, v. 52, n. 2, p. 1, doi. 10.1007/s11082-020-2228-7
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- Article
MomentClosure.jl: automated moment closure approximations in Julia.
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- Bioinformatics, 2022, v. 38, n. 1, p. 289, doi. 10.1093/bioinformatics/btab469
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- Article
Moment dynamics of oligomer formation in protein amyloid aggregation with secondary nucleation.
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- Advances in Continuous & Discrete Models, 2024, v. 2024, n. 1, p. 1, doi. 10.1186/s13662-024-03819-2
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Synthesis, antibacterial and QSAR studies of highly substituted imidazole derivatives.
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- Magazine of Al-Kufa University for Biology, 2019, v. 11, n. 2, p. 104
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Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives.
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- Revista Colombiana de Química, 2020, v. 49, n. 1, p. 33, doi. 10.15446/rev.colomb.quim.v1n49.82156
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New examples of ferroelectric nematic materials showing evidence for the antiferroelectric smectic-Z phase.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-54832-0
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- Article
New examples of ferroelectric nematic materials showing evidence for the antiferroelectric smectic-Z phase.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-54832-0
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- Article
Facilitating Charge Separation of Donor–Acceptor Conjugated Microporous Polymers via Position Isomerism Strategy for Efficient CO 2 Photoconversion.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 659, doi. 10.3390/catal14100659
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MolNet_Equi: A Chemically Intuitive, Rotation‐Equivariant Graph Neural Network.
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- Chemistry - An Asian Journal, 2024, v. 19, n. 1, p. 1, doi. 10.1002/asia.202300684
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- Article
Universal Approach to Rapid Amplified Plasmonic Sensing Using Helix Defect Phase Transition Polymers.
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- Advanced Functional Materials, 2021, v. 31, n. 15, p. 1, doi. 10.1002/adfm.202010644
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- Article