Visualitzant Articles publicats (D-Q) per matèria "Quàntums, Teoria dels"

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Electron localization function at the correlated level

Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace

Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study

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Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures

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Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy

Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum

Modeling exact exchange potential in spherically confined atoms

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Fmoc-RGDS based fibrils: Atomic details of their hierarchical assembly

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

Quantum mechanics/molecular mechanics studies on the relative reactivities of compound I and II in cytochrome p450 enzymes

Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2‑Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

A naïve HMO study of the casimir effect

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Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules

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Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism

Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?