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Academic Journal

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

Subjects: DYNAMICS; POLYNUCLEOTIDES; 104022 Theoretical chemistry

  • Source: Chem Sci

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Academic Journal

H2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure

Subjects: 0103 physical sciences; IRMOF-1; H2 adsorption

  • Source: Materials (Basel)Materials; Volume 9; Issue 7; Pages: 578

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Academic Journal

Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

Subjects: Orbitals moleculars; Molecular orbitals; 0103 physical sciences

  • Source: © Journal of Physical Chemistry A, 2006, vol. 110, núm. 10, p. 11569-11574Articles publicats (D-Q)Güell Serra, Mireia Matito i Gras, Eduard Luis Luis, Josep Maria Poater i Teixidor,

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Academic Journal

Mott gap engineering in Sr2IrO4/SrTiO3 superlattices

Subjects: band gap engineering; oxide superlattice; Sr 2 IrO 4

  • Source: Science China Materials. 63:1855-1860

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Academic Journal

Vibronic coherence evolution in multidimensional ultrafast photochemical processes

Subjects: Science; 0103 physical sciences; 7. Clean energy

  • Source: Nat CommunNature Communications, Vol 10, Iss 1, Pp 1-9 (2019)

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Academic Journal

Dispersing and semi-flat bands in the wide band gap two-dimensional semiconductor bilayer silicon oxide

Subjects: [PHYS]Physics [physics]; bilayer; Condensed Matter - Materials Science

  • Source: 2D Materials2D Materials, IOP Publishing, 2021, 8 (3), pp.035021. ⟨10.1088/2053-1583/abf715⟩2D Materials, 2021, 8 (3), pp.035021. ⟨10.1088/2053-1583/abf715⟩

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Academic Journal

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

Subjects: ddc:540; Chemistry & allied sciences; Sodium

  • Source: J Chem Theory Comput

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Academic Journal

The multiconfiguration Spin-Coupled approach for the description of the three-center two-electron chemical bond of some carbenium and nonclassical ions

Subjects: 0103 physical sciences; 01 natural sciences

  • Source: Theoretical Chemistry Accounts. 137

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Academic Journal

Quantum interference between charge excitation paths in a solid-state Mott insulator

Subjects: Condensed Matter - Strongly Correlated Electrons; Strongly Correlated Electrons (cond-mat.str-el); 0103 physical sciences

  • Source: Nature physics 7(2), 114-118 (2011). doi:10.1038/nphys1831Wall, S, Brida, D, Clark, S R, Ehrke, H P, Jaksch, D, Ardavan, A, Bonora, S, Uemura, H, Takahashi, Y, Hasegawa, T, Okamoto, H, Cerullo,

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Academic Journal

Computational investigation of the temperature influence on the cleavage of a graphite surface

Subjects: Condensed Matter - Mesoscale and Nanoscale Physics; Statistical Mechanics (cond-mat.stat-mech); Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

  • Source: Surface Science. 604:730-740

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  • 1-10 of  24 results for ""Electronic delocalization""