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Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
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Ab initio evaluation of Henry coefficients using importance sampling
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes
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Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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Improving the force field description of tyrosine-choline cation-π interactions : QM investigation of phenol-N(Me)₄⁺ interactions
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A practical guide to density matrix embedding theory in quantum chemistry
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
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Minimal basis iterative stockholder : atoms in molecules for force-field development
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eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
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A comparison of barostats for the mechanical characterization of metal-organic frameworks
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Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function
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Tree tensor network state with variable tensor order: an efficient multireference method for strongly correlated systems
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Nonvariational orbital optimization techniques for the AP1roG wave function