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Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
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Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix
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Quantum free energy profiles for molecular proton transfers
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
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Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states
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Modeling electronic response properties with an explicit-electron machine learning potential
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Q-Force : quantum mechanically augmented molecular force fields
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Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains
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Reduced common molecular orbital basis for nonorthogonal configuration interaction
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Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
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Three-legged tree tensor networks with SU(2) and molecular point group symmetry
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ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights
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T3NS : three-legged tree tensor network states
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Membrane permeability: characteristic times and lengths for oxygen, and a simulation-based test of the inhomogeneous solubility-diffusion model