Article-Journal

CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulations
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Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase
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Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs
AbstractA novel solution to the problem of assigning a molecular graph to a collection of nuclei (i.e. how to draw a molecular …
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Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach
AbstractThe cooperative effects of hydrogen bonding in small water clusters (H2O)n (n=3–6) have been studied by using the partition of …
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Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study
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Perspectives for quantum chemical topology in crystallography
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Progress towards water-soluble triazole-based selective MMP-2 inhibitors
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Theoretical Simulation of AlN Nanobelts and Nanorings
Unraveling the Molecular Structure of the Catalytic Domain of Matrix Metalloproteinase-2 in Complex with a Triple-Helical Peptide by Means of Molecular Dynamics Simulations
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Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations
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