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Articles
26
Jan
2022
Articles
Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes
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12
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Hydrogen phase-IV characterization by full account of quantum anharmonicity
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Quantum phase diagram of high-pressure hydrogen
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Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis
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Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
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Quantum Rényi entropy by optimal thermodynamic integration paths
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Energy Derivatives in Real-Space Diffusion Monte Carlo
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Ultra-fast interpretable machine-learning potentials
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Spin-adapted selected configuration interaction in a determinant basis
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01
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Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
ARXIV
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