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Orbital overlap

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Orbital overlap

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Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Valence and conduction band tuning in halide perovskites for solar cell applications

Computational studies for the characterization and design of dye sensitized solar cells (DSSCs) with improved efficiencies

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

Control and coherence of Loss-DiVincenzo qubits in Si/SiGe quantum dots

Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters